RMG Output

Species (1108)


IndexThermo
H298 (kcal/mol), S298 (cal/mol*K), Cp (cal/mol*K)		StructureLabelSMILESMW
(g/mol)
4.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
0.00 31.23 6.92 6.97 7.22 7.72
Thermo library: primaryThermoLibrary
 H2(4) H2(4) [H][H] 2.02
3.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
102.54 45.20 8.09 8.63 10.51 11.83
Thermo library: primaryThermoLibrary
 CH2(S)(3) CH2(S)(3) [CH2] 14.03
18.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
50.95 64.07 13.08 15.65 20.22 22.78
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsH) + group(Cs-
OsHHH) + radical(ROOJ) + radical(CsJOOH)
 CH2O2(18) CH2O2(18) [CH2]O[O] 46.03
20.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
21.84 83.59 17.87 24.56 32.19 36.38
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsOs) +
group(O2s-OsOs) + group(O2s-OsH) + group(Cs-OsHHH) + radical(ROOJ)
 CH3O4(20) CH3O4(20) COOO[O] 79.03
21.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-31.31 73.48 19.93 27.52 40.46 46.29
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsCs) +
group(Cs-OsHHH) + group(Cs-OsHHH)
 COOC(21) COOC(21) COOC 62.07
22.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-14.25 83.37 19.89 28.09 37.14 41.45
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsOs) +
group(O2s-OsOs) + group(O2s-OsH) + group(Cs-OsHHH)
 COOOO(22) COOOO(22) COOOO 80.04
23.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-13.61 92.28 24.68 35.59 49.85 56.08
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsCs) +
group(O2s-OsOs) + group(O2s-OsOs) + group(Cs-OsHHH) + group(Cs-OsHHH)
 COOOOC(23) COOOOC(23) COOOOC 94.07
24.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
78.28 65.02 14.90 17.84 21.03 22.09
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsH) + group(Cs-
OsHHH) + radical(CH2_triplet)
 CH2O2(24) CH2O2(24) [CH]OO 46.03
27.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-40.99 64.37 13.04 17.94 24.04 26.92
Thermo group additivity estimation: group(O2s-CsH) + group(O2s-CsH) + group(Cs-
OsOsHH) + radical(OCOJ)
 CH3O2(27) CH3O2(27) [O]CO 47.03
28.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-23.44 77.24 22.82 30.64 36.07 38.69
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsCs) +
group(O2s-OsH) + group(O2s-OsH) + group(Cs-OsOsHH) + radical(ROOJ)
 CH3O4(28) CH3O4(28) [O]OCOO 79.03
29.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-40.10 73.60 21.25 29.08 40.91 46.23
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsH) + group(Cs-
CsOsHH) + group(Cs-CsHHH)
 CCOO(29) CCOO(29) CCOO 62.07
30.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-59.53 75.64 24.84 34.17 41.03 43.76
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsCs) +
group(O2s-OsH) + group(O2s-OsH) + group(Cs-OsOsHH)
 OOCOO(30) OOCOO(30) OOCOO 80.04
31.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-58.89 85.93 29.63 41.68 53.71 58.40
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsCs) +
group(O2s-OsCs) + group(O2s-OsH) + group(Cs-OsOsHH) + group(Cs-OsHHH)
 COOCOO(31) COOCOO(31) COOCOO 94.07
32.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-59.80 89.36 30.07 39.55 52.17 57.38
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsCs) +
group(O2s-OsH) + group(O2s-OsH) + group(Cs-CsOsHH) + group(Cs-CsOsHH)
 OOCCOO(32) OOCCOO(32) OOCCOO 94.07
33.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
74.10 38.91 8.89 9.30 12.05 12.92
Thermo group additivity estimation: group(O2s-CsCs) + group(CsJ2_singlet-CsH)
 CO(33) CO(33) [C-]#[O+] 28.01
36.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-5.33 59.05 10.90 13.86 17.95 20.70
Thermo group additivity estimation: group(O2s-CsH) + group(Cs-OsHHH) +
radical(CsJOH)
 CH3O(36) CH3O(36) [CH2]O 31.03
38.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
59.39 73.42 15.33 19.69 24.88 27.78
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsOs) +
group(O2s-OsH) + group(Cs-OsHHH) + radical(ROOJ) + radical(CsJOO)
 CH2O3(38) CH2O3(38) [CH2]OO[O] 62.02
39.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
12.89 71.01 15.57 20.20 26.08 28.48
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-CsH) +
group(O2s-OsH) + group(Cs-OsOsHH) + radical(OCOJ) + radical(ROOJ)
 CH2O3(39) CH2O3(39) [O]CO[O] 62.02
40.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-49.74 58.15 10.61 14.13 20.87 24.88
Thermo group additivity estimation: group(O2s-CsH) + group(Cs-OsHHH)
 CO(40) CO(40) CO 32.04
41.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
0.82 67.21 15.40 20.76 30.31 35.03
Thermo group additivity estimation: group(O2s-CsCs) + group(Cs-OsHHH) +
group(Cs-OsHHH) + radical(CsJOCH3)
 C2H5O(41) C2H5O(41) [CH2]OC 45.06
42.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-4.13 68.09 14.73 19.95 30.55 35.87
Thermo group additivity estimation: group(O2s-CsH) + group(Cs-CsOsHH) +
group(Cs-CsHHH) + radical(CCOJ)
 C2H5O(42) C2H5O(42) CC[O] 45.06
43.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-23.75 63.68 12.74 16.49 19.82 21.83
Thermo group additivity estimation: group(O2s-OsOs) + group(O2s-OsH) +
group(O2s-OsH)
 OOO(43) OOO(43) OOO 50.01
44.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-41.22 70.82 18.28 24.85 29.12 32.05
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-CsH) +
group(O2s-OsH) + group(Cs-OsOsHH) + radical(ROOJ)
 CH3O3(44) CH3O3(44) [O]OCO 63.03
45.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
23.29 73.20 17.35 23.22 29.84 32.85
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsOs) +
group(O2s-OsH) + group(Cs-OsHHH) + radical(CsJOO)
 CH3O3(45) CH3O3(45) [CH2]OOO 63.03
46.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-23.21 70.79 17.60 23.73 31.04 33.55
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-CsH) +
group(O2s-OsH) + group(Cs-OsOsHH) + radical(OCOJ)
 CH3O3(46) CH3O3(46) [O]COO 63.03
47.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-23.10 73.97 17.53 24.00 32.50 36.48
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsOs) +
group(O2s-OsH) + group(Cs-OsHHH)
 COOO(47) COOO(47) COOO 64.04
48.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
23.94 82.11 22.16 30.72 42.61 47.47
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsCs) +
group(O2s-OsOs) + group(Cs-OsHHH) + group(Cs-OsHHH) + radical(CsJOO)
 C2H5O3(48) C2H5O3(48) [CH2]OOOC 77.06
49.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-22.56 79.70 22.41 31.24 43.82 48.16
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsCs) +
group(O2s-CsH) + group(Cs-OsOsHH) + group(Cs-OsHHH) + radical(OCOJ)
 C2H5O3(49) C2H5O3(49) COOC[O] 77.06
50.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-77.32 70.60 20.30 28.38 34.07 37.12
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-CsH) +
group(O2s-OsH) + group(Cs-OsOsHH)
 OCOO(50) OCOO(50) OCOO 64.04
51.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-26.76 79.66 25.07 35.02 43.43 47.29
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-OsCs) +
group(O2s-OsH) + group(Cs-OsOsHH) + group(Cs-OsHHH) + radical(CsJOCH3)
 C2H5O3(51) C2H5O3(51) [CH2]OCOO 77.06
52.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-23.83 85.23 23.57 30.30 41.96 46.91
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-CsH) +
group(O2s-OsH) + group(Cs-CsOsHH) + group(Cs-CsOsHH) + radical(CCOJ)
 C2H5O3(52) C2H5O3(52) [O]CCOO 77.06
53.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
12.14 78.34 17.07 21.09 31.72 36.46
Thermo group additivity estimation: group(O2s-CsH) + group(O2s-CsH) + group(Cs-
CsOsHH) + group(Cs-CsOsHH) + radical(CCOJ) + radical(CCOJ)
 C2H4O2(53) C2H4O2(53) [O]CC[O] 60.05
54.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
9.57 73.43 17.83 24.58 33.44 37.07
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsH) + group(Cs-
OsOsHH) + group(Cs-OsHHH) + radical(OCOJ) + radical(CsJOCH3)
 C2H4O2(54) C2H4O2(54) [CH2]OC[O] 60.05
55.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
61.17 71.85 19.34 25.82 35.23 38.94
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsCs) +
group(Cs-OsHHH) + group(Cs-OsHHH) + radical(CsJOOC) + radical(CsJOOC)
 C2H4O2(55) C2H4O2(55) [CH2]OO[CH2] 60.05
56.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-0.37 61.56 16.10 22.22 33.04 37.97
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsCs) +
group(Cs-CsOsHH) + group(Cs-CsOsHH) + ring(12dioxetane)
 C1COO1(56) C1COO1(56) C1COO1 60.05
57.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-53.20 54.05 15.73 28.46 35.73 39.67
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsCs) +
group(Cs-OsOsHH) + group(Cs-OsOsHH) + ring(Cyclobutane)
 C1OCO1(57) C1OCO1(57) C1OCO1 60.05
59.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
48.44 64.12 8.77 9.31 10.04 11.59
Thermo group additivity estimation: group(O2s-OsOs) + group(O2s-OsH) +
group(O2s-OsH) + radical(ROOJ) + radical(ROOJ)
 O3(59) O3(59) [O]O[O] 48.00
60.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
13.12 63.19 10.32 13.40 20.94 23.41
Thermo group additivity estimation: group(O2s-CsH) + group(O2s-CsH) + group(Cs-
OsOsHH) + radical(OCOJ) + radical(OCOJ)
 CH2O2(60) CH2O2(60) [O]C[O] 46.03
61.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
107.48 55.47 7.41 7.19 7.33 5.59
Thermo group additivity estimation: group(Cds-OdHH) + radical(CdCdJ2_triplet)
 CO(61) CO(61) [C]=O 28.01
62.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
51.83 58.32 10.19 12.15 14.95 16.47
Thermo group additivity estimation: group(O2s-CsH) + group(Cs-OsHHH) +
radical(OsCsJ2H_triplet)
 CH2O(62) CH2O(62) [CH]O 30.03
65.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-90.14 66.59 14.99 21.89 28.48 30.71
Thermo group additivity estimation: group(O2s-O2s(Cds-O2d)) + group(O2s-OsH) +
group(Cds-OdOsH)
 CH2O3(65) CH2O3(65) O=COO 62.02
66.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-89.49 75.50 19.79 29.40 41.18 45.35
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-O2s(Cds-O2d)) +
group(Cs-OsHHH) + group(Cds-OdOsH)
 C2H4O3(66) C2H4O3(66) COOC=O 76.05
67.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-90.11 59.60 10.76 14.96 21.00 23.29
Thermo group additivity estimation: group(O2s-(Cds-O2d)H) + group(Cds-OdOsH)
 CH2O2(67) CH2O2(67) O=CO 46.03
68.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-36.52 69.40 15.90 22.07 29.81 32.82
Thermo group additivity estimation: group(O2s-Cs(Cds-O2d)) + group(Cs-OsHHH) +
group(Cds-OdOsH) + radical(CsJOC(O)H)
 C2H3O2(68) C2H3O2(68) [CH2]OC=O 59.04
69.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-15.63 72.88 15.60 20.51 28.06 31.67
Thermo group additivity estimation: group(O2s-CsH) + group(Cs-(Cds-O2d)OsHH) +
group(Cds-OdCsH) + radical(C=OCOJ)
 C2H3O2(69) C2H3O2(69) [O]CC=O 59.04
71.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-50.10 65.78 14.19 18.72 25.78 28.29
Thermo group additivity estimation: group(Cds-O2d(Cds-O2d)H) +
group(Cds-O2d(Cds-O2d)H)
 C2H2O2(71) C2H2O2(71) O=CC=O 58.04
72.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
53.62 62.79 12.58 19.20 24.30 26.03
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsCs) +
group(O2s-OsOs) + group(Cs-OsOsHH) + ring(Cyclobutane) + radical(OCJO)
 CHO3(72) CHO3(72) [CH]1OOO1 61.02
73.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
7.80 67.54 10.94 13.76 21.00 24.48
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsCs) +
group(O2s-CsH) + group(Cs-OsOsOsH) + ring(dioxirane) + radical(OCOJ)
 CHO3(73) CHO3(73) [O]C1OO1 61.02
74.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
28.70 67.06 13.45 15.84 18.24 19.05
Thermo library: primaryThermoLibrary
 CO3t2(74) CO3t2(74) [O]O[C]=O 60.01
76.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
4.29 74.43 18.42 21.57 24.73 26.78
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-CsH) +
group(O2s-OsH) + group(Cs-OsOsHH) + radical(ROOJ) + radical(OCJO)
 CH2O3(76) CH2O3(76) [O]O[CH]O 62.02
77.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
67.02 90.46 23.31 27.92 31.40 33.30
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsCs) +
group(O2s-OsOs) + group(O2s-OsH) + group(O2s-OsH) + group(Cs-OsOsHH) +
radical(ROOJ) + radical(ROOJ) + radical(OCJO)
 CHO5(77) CHO5(77) [O]O[CH]OO[O] 93.02
78.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
22.19 91.25 20.46 22.05 30.38 32.25
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsCs) +
group(O2s-CsH) + group(O2s-OsH) + group(O2s-OsH) + group(Cs-OsOsOsH) +
radical(OCOJ) + radical(ROOJ) + radical(ROOJ)
 CHO5(78) CHO5(78) [O]OC([O])O[O] 93.02
79.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-36.34 85.61 17.70 26.52 32.84 35.56
Thermo group additivity estimation: group(O2s-O2s(Cds-O2d)) + group(O2s-OsOs) +
group(O2s-OsOs) + group(O2s-OsH) + group(Cds-OdOsH) + radical(ROOJ)
 CHO5(79) CHO5(79) [O]OOOC=O 93.02
80.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
9.95 81.90 23.33 29.06 37.24 41.30
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-OsCs) +
group(O2s-OsH) + group(Cs-OsOsHH) + group(Cs-OsHHH) + radical(ROOJ) +
radical(OCJO)
 C2H4O3(80) C2H4O3(80) CO[CH]O[O] 76.05
81.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
2.47 84.98 21.03 26.85 37.15 41.56
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-CsH) +
group(O2s-OsH) + group(Cs-CsOsOsH) + group(Cs-CsHHH) + radical(CCOJ) +
radical(ROOJ)
 C2H4O3(81) C2H4O3(81) CC([O])O[O] 76.05
82.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-31.92 91.06 23.18 26.68 33.48 35.80
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsCs) +
group(O2s-CsH) + group(O2s-OsH) + group(O2s-OsH) + group(Cs-OsOsOsH) +
radical(ROOJ) + radical(ROOJ)
 CH2O5(82) CH2O5(82) [O]OC(O)O[O] 94.02
83.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
30.92 90.24 25.32 31.47 36.33 38.39
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsCs) +
group(O2s-OsOs) + group(O2s-OsH) + group(O2s-OsH) + group(Cs-OsOsHH) +
radical(ROOJ) + radical(OCJO)
 CH2O5(83) CH2O5(83) [O]O[CH]OOO 94.02
84.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-13.91 92.41 22.48 25.59 35.31 37.33
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsCs) +
group(O2s-CsH) + group(O2s-OsH) + group(O2s-OsH) + group(Cs-OsOsOsH) +
radical(OCOJ) + radical(ROOJ)
 CH2O5(84) CH2O5(84) [O]OC([O])OO 94.02
85.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-72.44 85.39 19.73 30.05 37.79 40.64
Thermo group additivity estimation: group(O2s-O2s(Cds-O2d)) + group(O2s-OsOs) +
group(O2s-OsOs) + group(O2s-OsH) + group(Cds-OdOsH)
 CH2O5(85) CH2O5(85) O=COOOO 94.02
86.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
31.57 99.15 30.09 39.05 48.93 53.08
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsCs) +
group(O2s-OsCs) + group(O2s-OsOs) + group(O2s-OsH) + group(Cs-OsOsHH) +
group(Cs-OsHHH) + radical(ROOJ) + radical(OCJO)
 C2H4O5(86) C2H4O5(86) COOO[CH]O[O] 108.05
87.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-13.26 101.32 27.26 33.12 47.94 52.00
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsCs) +
group(O2s-OsCs) + group(O2s-CsH) + group(O2s-OsH) + group(Cs-OsOsOsH) +
group(Cs-OsHHH) + radical(OCOJ) + radical(ROOJ)
 C2H4O5(87) C2H4O5(87) COOC([O])O[O] 108.05
88.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-71.79 94.30 24.51 37.57 50.46 55.28
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-O2s(Cds-O2d)) +
group(O2s-OsOs) + group(O2s-OsOs) + group(Cs-OsHHH) + group(Cds-OdOsH)
 C2H4O5(88) C2H4O5(88) COOOOC=O 108.05
89.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
22.07 80.84 22.96 27.38 31.68 33.42
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsCs) +
group(O2s-OsH) + group(O2s-OsH) + group(Cs-OsOsHH) + radical(ROOJ) +
radical(OCJO)
 CH2O4(89) CH2O4(89) [O]O[CH]OO 78.02
90.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-31.69 85.99 17.94 19.78 28.37 30.69
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-CsH) +
group(O2s-CsH) + group(O2s-OsH) + group(Cs-OsOsOsH) + radical(OCOJ) +
radical(ROOJ)
 CH2O4(90) CH2O4(90) [O]OC([O])O 78.02
91.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-81.29 75.99 17.36 25.97 33.14 35.67
Thermo group additivity estimation: group(O2s-O2s(Cds-O2d)) + group(O2s-OsOs) +
group(O2s-OsH) + group(Cds-OdOsH)
 CH2O4(91) CH2O4(91) O=COOO 78.02
92.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
18.74 96.62 23.37 28.03 38.36 42.19
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-CsH) +
group(O2s-CsH) + group(O2s-OsH) + group(Cs-CsOsOsH) + group(Cs-CsOsHH) +
radical(CCOJ) + radical(CCOJ) + radical(ROOJ)
 C2H3O4(92) C2H3O4(92) [O]CC([O])O[O] 91.04
93.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
18.70 88.12 25.75 32.92 40.37 43.36
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-OsCs) +
group(O2s-CsH) + group(O2s-OsH) + group(Cs-OsOsHH) + group(Cs-OsOsHH) +
radical(OCOJ) + radical(ROOJ) + radical(OCJO)
 C2H3O4(93) C2H3O4(93) [O]CO[CH]O[O] 91.04
94.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
18.87 95.05 22.71 26.44 37.72 40.86
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-OsCs) +
group(O2s-CsH) + group(O2s-OsH) + group(Cs-OsOsOsH) + group(Cs-OsHHH) +
radical(OCOJ) + radical(ROOJ) + radical(CsJOCH3)
 C2H3O4(94) C2H3O4(94) [CH2]OC([O])O[O] 91.04
95.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
68.95 88.94 27.45 34.09 41.65 44.48
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsCs) +
group(O2s-OsCs) + group(O2s-OsH) + group(Cs-OsOsHH) + group(Cs-OsHHH) +
radical(ROOJ) + radical(OCJO) + radical(CsJOOC)
 C2H3O4(95) C2H3O4(95) [CH2]OO[CH]O[O] 91.04
96.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
6.23 78.46 22.41 29.19 39.50 43.78
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsCs) +
group(O2s-OsCs) + group(O2s-OsH) + group(Cs-CsOsOsH) + group(Cs-CsOsHH) +
ring(12dioxetane) + radical(ROOJ)
 C2H3O4(96) C2H3O4(96) [O]OC1COO1 91.04
97.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-43.90 77.05 20.64 30.27 40.14 43.41
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsCs) +
group(O2s-OsCs) + group(O2s-OsH) + group(Cs-OsOsOsH) + group(Cs-OsOsHH) +
ring(Cyclobutane) + radical(ROOJ)
 C2H3O4(97) C2H3O4(97) [O]OC1OCO1 91.04
98.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-34.25 84.13 21.98 32.70 43.16 46.69
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-O2s(Cds-O2d)) +
group(O2s-OsOs) + group(Cs-OsHHH) + group(Cds-OdOsH) + radical(CsJOO)
 C2H3O4(98) C2H3O4(98) [CH2]OOOC=O 91.04
99.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-80.75 81.72 22.22 33.22 44.34 47.39
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-O2s(Cds-O2d)) +
group(O2s-CsH) + group(Cs-OsOsHH) + group(Cds-OdOsH) + radical(OCOJ)
 C2H3O4(99) C2H3O4(99) [O]COOC=O 91.04
100.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-45.19 76.21 15.34 22.44 28.19 30.60
Thermo group additivity estimation: group(O2s-O2s(Cds-O2d)) + group(O2s-OsOs) +
group(O2s-OsH) + group(Cds-OdOsH) + radical(ROOJ)
 CHO4(100) CHO4(100) [O]OOC=O 77.02
101.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
58.17 79.69 20.94 23.84 26.74 28.34
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsCs) +
group(O2s-OsH) + group(O2s-OsH) + group(Cs-OsOsHH) + radical(ROOJ) +
radical(ROOJ) + radical(OCJO)
 CHO4(101) CHO4(101) [O]O[CH]O[O] 77.02
102.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
22.42 84.81 15.23 15.15 25.27 27.13
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-CsH) +
group(O2s-CsH) + group(O2s-OsH) + group(Cs-OsOsOsH) + radical(OCOJ) +
radical(OCOJ) + radical(ROOJ)
 CHO4(102) CHO4(102) [O]OC([O])[O] 77.02
103.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-31.28 85.05 22.71 29.07 36.42 39.24
Thermo group additivity estimation: group(O2s-Cs(Cds-O2d)) + group(O2s-OsCs) +
group(O2s-OsH) + group(Cs-OsOsHH) + group(Cds-OdOsH) + radical(ROOJ) +
radical(OCJO)
 S(103) S(103) [O]O[CH]OC=O 90.03
104.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-12.50 91.24 21.50 26.70 34.25 37.35
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-CsH) +
group(O2s-OsH) + group(Cs-CsOsOsH) + group(Cds-OdCsH) + radical(C=OCOJ) +
radical(ROOJ)
 S(104) S(104) [O]OC([O])C=O 90.03
105.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-147.68 77.51 19.62 31.37 41.81 44.55
Thermo group additivity estimation: group(O2s-O2s(Cds-O2d)) +
group(O2s-O2s(Cds-O2d)) + group(Cds-OdOsH) + group(Cds-OdOsH)
 S(105) S(105) O=COOC=O 90.03
106.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
25.33 112.14 29.67 34.96 44.99 47.91
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsCs) +
group(O2s-CsH) + group(O2s-CsH) + group(O2s-OsH) + group(O2s-OsH) + group(Cs-
CsOsOsH) + group(Cs-CsOsOsH) + radical(CCOJ) + radical(CCOJ) + radical(ROOJ) +
radical(ROOJ)
 S(106) S(106) [O]OC([O])C([O])O[O] 122.03
107.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
28.00 109.74 30.67 34.70 44.76 47.09
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-OsCs) +
group(O2s-OsCs) + group(O2s-CsH) + group(O2s-OsH) + group(O2s-OsH) + group(Cs-
OsOsOsH) + group(Cs-OsOsHH) + radical(OCOJ) + radical(ROOJ) + radical(ROOJ) +
radical(OCJO)
 S(107) S(107) [O]O[CH]OC([O])O[O] 122.03
108.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
76.74 106.03 35.55 42.35 48.19 49.97
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsCs) +
group(O2s-OsCs) + group(O2s-OsCs) + group(O2s-OsH) + group(O2s-OsH) + group(Cs-
OsOsHH) + group(Cs-OsOsHH) + radical(ROOJ) + radical(ROOJ) + radical(OCJO) +
radical(OCJO)
 S(108) S(108) [O]O[CH]OO[CH]O[O] 122.03
109.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
12.82 92.60 28.67 36.13 46.15 49.48
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsCs) +
group(O2s-OsCs) + group(O2s-OsCs) + group(O2s-OsH) + group(O2s-OsH) + group(Cs-
CsOsOsH) + group(Cs-CsOsOsH) + ring(12dioxetane) + radical(ROOJ) + radical(ROOJ)
 S(109) S(109) [O]OC1OOC1O[O] 122.03
110.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-34.60 94.54 24.75 32.52 44.28 47.04
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsCs) +
group(O2s-OsCs) + group(O2s-OsCs) + group(O2s-OsH) + group(O2s-OsH) + group(Cs-
OsOsOsH) + group(Cs-OsOsOsH) + ring(Cyclobutane) + radical(ROOJ) + radical(ROOJ)
 S(110) S(110) [O]OC1OC(O[O])O1 122.03
111.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-26.62 101.17 29.95 40.92 49.68 52.21
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsCs) +
group(O2s-O2s(Cds-O2d)) + group(O2s-OsOs) + group(O2s-OsH) + group(Cs-OsOsHH) +
group(Cds-OdOsH) + radical(ROOJ) + radical(OCJO)
 S(111) S(111) [O]O[CH]OOOC=O 122.03
112.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-71.45 103.34 26.47 35.45 48.49 51.11
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsCs) +
group(O2s-O2s(Cds-O2d)) + group(O2s-CsH) + group(O2s-OsH) + group(Cs-OsOsOsH) +
group(Cds-OdOsH) + radical(OCOJ) + radical(ROOJ)
 S(112) S(112) [O]OC([O])OOC=O 122.03
113.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-129.98 96.31 24.35 39.53 51.11 54.48
Thermo group additivity estimation: group(O2s-O2s(Cds-O2d)) +
group(O2s-O2s(Cds-O2d)) + group(O2s-OsOs) + group(O2s-OsOs) + group(Cds-OdOsH) +
group(Cds-OdOsH)
 S(113) S(113) O=COOOOC=O 122.03
115.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
10.44 61.17 9.44 11.29 12.88 12.95
Thermo group additivity estimation: group(O2s-(Cds-O2d)H) + group(Cds-OdOsH) +
radical(OJC=O) + radical((O)CJOH)
 CO2(115) CO2(115) [O][C]=O 44.01
117.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
32.92 68.87 20.05 26.24 27.32 27.67
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-CsH) +
group(O2s-OsH) + group(Cs-OsOsHH) + radical(CH2_triplet)
 CH2O3(117) CH2O3(117) O[C]OO 62.02
118.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-100.07 79.52 21.84 31.72 36.94 38.33
Thermo group additivity estimation: group(O2s-O2s(Cds-O2d)) +
group(O2s-O2s(Cds-O2d)) + group(O2s-OsH) + group(O2s-OsH) + group(Cds-OdOsOs) +
radical(C(=O)OOJ)
 CHO5(118) CHO5(118) [O]OC(=O)OO 93.02
119.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-102.83 75.54 19.79 29.27 40.28 44.86
Thermo group additivity estimation: group(O2s-O2s(Cds-O2d)) + group(O2s-OsH) +
group(Cs-(Cds-O2d)HHH) + group(Cds-OdCsOs)
 S(119) S(119) CC(=O)OO 76.05
120.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-146.30 77.92 23.86 35.25 41.89 43.40
Thermo group additivity estimation: group(O2s-O2s(Cds-O2d)) +
group(O2s-O2s(Cds-O2d)) + group(O2s-OsH) + group(O2s-OsH) + group(Cds-OdOsOs)
 CH2O5(120) CH2O5(120) O=C(OO)OO 94.02
121.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-145.65 88.21 28.65 42.77 54.56 58.04
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-O2s(Cds-O2d)) +
group(O2s-O2s(Cds-O2d)) + group(O2s-OsH) + group(Cs-OsHHH) + group(Cds-OdOsOs)
 S(121) S(121) COOC(=O)OO 108.05
122.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-146.26 72.31 19.63 28.32 34.40 35.99
Thermo group additivity estimation: group(O2s-O2s(Cds-O2d)) +
group(O2s-(Cds-O2d)H) + group(O2s-OsH) + group(Cds-OdOsOs)
 CH2O4(122) CH2O4(122) O=C(O)OO 78.02
123.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-92.86 82.11 24.74 35.33 43.36 45.60
Thermo group additivity estimation: group(O2s-Cs(Cds-O2d)) +
group(O2s-O2s(Cds-O2d)) + group(O2s-OsH) + group(Cs-OsHHH) + group(Cds-OdOsOs) +
radical(CsJOC(O))
 S(123) S(123) [CH2]OC(=O)OO 91.04
124.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-78.72 85.45 23.05 32.10 41.63 45.44
Thermo group additivity estimation: group(O2s-O2s(Cds-O2d)) + group(O2s-CsH) +
group(O2s-OsH) + group(Cs-(Cds-O2d)OsHH) + group(Cds-OdCsOs) + radical(C=OCOJ)
 S(124) S(124) [O]CC(=O)OO 91.04
126.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-111.46 79.93 22.36 30.77 39.39 41.57
Thermo group additivity estimation: group(O2s-O2s(Cds-O2d)) + group(O2s-OsH) +
group(Cds-O2d(Cds-O2d)O2s) + group(Cds-O2d(Cds-O2d)H)
 S(126) S(126) O=CC(=O)OO 90.03
127.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-87.43 97.76 31.71 42.20 50.20 51.79
Thermo group additivity estimation: group(O2s-Cs(Cds-O2d)) + group(O2s-OsCs) +
group(O2s-O2s(Cds-O2d)) + group(O2s-OsH) + group(O2s-OsH) + group(Cs-OsOsHH) +
group(Cds-OdOsOs) + radical(ROOJ) + radical(OCJO)
 S(127) S(127) [O]O[CH]OC(=O)OO 122.03
128.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-75.59 103.81 28.94 38.31 47.89 51.10
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-O2s(Cds-O2d)) +
group(O2s-CsH) + group(O2s-OsH) + group(O2s-OsH) + group(Cs-CsOsOsH) +
group(Cds-OdCsOs) + radical(C=OCOJ) + radical(ROOJ)
 S(128) S(128) [O]OC([O])C(=O)OO 122.03
129.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-203.84 90.22 28.49 44.73 55.21 57.24
Thermo group additivity estimation: group(O2s-O2s(Cds-O2d)) +
group(O2s-O2s(Cds-O2d)) + group(O2s-O2s(Cds-O2d)) + group(O2s-OsH) + group(Cds-
OdOsOs) + group(Cds-OdOsH)
 S(129) S(129) O=COOC(=O)OO 122.03
130.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-172.83 91.32 30.53 42.83 53.02 54.86
Thermo group additivity estimation: group(O2s-O2s(Cds-O2d)) +
group(O2s-O2s(Cds-O2d)) + group(O2s-OsH) + group(O2s-OsH) +
group(Cds-O2d(Cds-O2d)O2s) + group(Cds-O2d(Cds-O2d)O2s)
 S(130) S(130) O=C(OO)C(=O)OO 122.03
131.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-85.30 68.77 14.94 21.54 32.72 37.28
Thermo group additivity estimation: group(O2s-Cs(Cds-O2d)) + group(Cs-OsHHH) +
group(Cds-OdOsH)
 S(131) S(131) COC=O 60.05
132.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-102.80 68.55 15.56 22.34 32.81 37.45
Thermo group additivity estimation: group(O2s-(Cds-O2d)H) +
group(Cs-(Cds-O2d)HHH) + group(Cds-OdCsOs)
 S(132) S(132) CC(=O)O 60.05
134.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
1.94 75.18 15.89 21.64 24.96 26.55
Thermo group additivity estimation: group(O2s-O2s(Cds-O2d)) + group(O2s-OsOs) +
group(O2s-OsH) + group(Cds-OdOsH) + radical(ROOJ) + radical((O)CJOC)
 CO4(134) CO4(134) [O]OO[C]=O 76.01
135.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-41.98 72.58 15.55 20.95 24.48 25.78
Thermo group additivity estimation: group(O2s-O2s(Cds-O2d)) +
group(O2s-(Cds-O2d)H) + group(O2s-OsH) + group(Cds-OdOsOs) + radical(OC=OOJ) +
radical(C(=O)OOJ)
 CO4(135) CO4(135) [O]OC([O])=O 76.01
136.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-37.30 69.49 15.43 20.64 28.20 31.53
Thermo group additivity estimation: group(O2s-Cs(Cds-O2d)) + group(Cs-OsHHH) +
group(Cds-OdOsH) + radical((O)CJOCH3)
 S(136) S(136) CO[C]=O 59.04
138.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-100.03 72.53 17.61 24.79 29.45 30.91
Thermo group additivity estimation: group(O2s-O2s(Cds-O2d)) +
group(O2s-(Cds-O2d)H) + group(O2s-OsH) + group(Cds-OdOsOs) + radical(C(=O)OOJ)
 CHO4(138) CHO4(138) [O]OC(=O)O 77.02
139.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-34.16 74.96 17.91 25.17 29.91 31.62
Thermo group additivity estimation: group(O2s-O2s(Cds-O2d)) + group(O2s-OsOs) +
group(O2s-OsH) + group(Cds-OdOsH) + radical((O)CJOC)
 CHO4(139) CHO4(139) O=[C]OOO 77.02
140.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-76.78 81.44 22.59 32.26 40.88 44.47
Thermo group additivity estimation: group(O2s-Cs(Cds-O2d)) + group(O2s-OsCs) +
group(O2s-OsH) + group(Cs-OsOsHH) + group(Cds-OdOsH) + radical(ROOJ)
 S(140) S(140) [O]OCOC=O 91.04
141.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-82.88 84.48 22.86 30.26 39.86 43.82
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-(Cds-O2d)H) +
group(O2s-OsH) + group(Cs-(Cds-O2d)OsHH) + group(Cds-OdCsOs) + radical(ROOJ)
 S(141) S(141) [O]OCC(=O)O 91.04
142.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-33.51 83.87 22.70 32.69 42.58 46.27
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-O2s(Cds-O2d)) +
group(O2s-OsOs) + group(Cs-OsHHH) + group(Cds-OdOsH) + radical((O)CJOC)
 S(142) S(142) COOO[C]=O 91.04
143.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-87.56 81.27 22.37 31.99 42.12 45.49
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-O2s(Cds-O2d)) +
group(O2s-(Cds-O2d)H) + group(Cs-OsHHH) + group(Cds-OdOsOs) + radical(OC=OOJ)
 S(143) S(143) COOC([O])=O 91.04
145.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-29.42 73.96 17.92 24.55 32.63 35.28
Thermo group additivity estimation: group(O2s-Cs(Cds-O2d)) + group(O2s-CsH) +
group(Cs-OsOsHH) + group(Cds-OdOsH) + radical(OCOJ) + radical((O)CJOC)
 S(145) S(145) [O]CO[C]=O 74.04
146.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-34.77 75.17 18.46 24.55 30.93 33.04
Thermo group additivity estimation: group(O2s-Cs(Cds-O2d)) +
group(O2s-(Cds-O2d)H) + group(Cs-OsHHH) + group(Cds-OdOsOs) + radical(OC=OOJ) +
radical(CsJOC(O))
 S(146) S(146) [CH2]OC([O])=O 74.04
147.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
3.87 73.65 20.04 27.78 35.27 37.70
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-O2s(Cds-O2d)) +
group(Cs-OsHHH) + group(Cds-OdOsH) + radical(CsJOOC) + radical((O)CJOC)
 S(147) S(147) [CH2]OO[C]=O 74.04
148.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-93.45 77.80 21.04 30.69 45.76 51.98
Thermo group additivity estimation: group(O2s-Cs(Cds-O2d)) + group(Cs-CsOsHH) +
group(Cs-CsHHH) + group(Cds-OdOsH)
 S(148) S(148) CCOC=O 74.08
149.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-107.88 78.22 22.07 30.97 45.39 51.78
Thermo group additivity estimation: group(O2s-(Cds-O2d)H) +
group(Cs-(Cds-O2d)CsHH) + group(Cs-CsHHH) + group(Cds-OdCsOs)
 S(149) S(149) CCC(=O)O 74.08
150.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-97.99 77.72 19.75 28.92 44.56 51.42
Thermo group additivity estimation: group(O2s-Cs(Cds-O2d)) +
group(Cs-(Cds-O2d)HHH) + group(Cs-OsHHH) + group(Cds-OdCsOs)
 S(150) S(150) COC(C)=O 74.08
151.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-11.50 64.53 12.43 15.20 18.09 19.01
Thermo library: primaryThermoLibrary
 CO3t1(151) CO3t1(151) [O]C([O])=O 60.01
152.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-65.20 77.58 17.16 21.03 25.51 27.06
Thermo group additivity estimation: group(O2s-(Cds-O2d)(Cds-O2d)) + group(Cds-
OdOsH) + group(Cds-OdOsH) + radical((O)CJOC)
 C2HO3(152) C2HO3(152) O=[C]OC=O 73.03
153.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-48.92 75.39 17.33 21.57 26.81 28.06
Thermo group additivity estimation: group(O2s-(Cds-O2d)H) +
group(Cds-O2d(Cds-O2d)O2s) + group(Cds-O2d(Cds-O2d)H) + radical(C=OC=OOJ)
 C2HO3(153) C2HO3(153) [O]C(=O)C=O 73.03
154.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-21.80 96.36 22.76 27.96 37.04 39.92
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-CsH) +
group(O2s-(Cds-O2d)H) + group(O2s-OsH) + group(Cs-CsOsOsH) + group(Cds-OdCsOs) +
radical(C=OCOJ) + radical(CCOJ) + radical(ROOJ)
 C2HO5(154) C2HO5(154) [O]OC([O])C([O])=O 105.03
155.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-20.12 95.58 22.80 26.41 36.88 39.07
Thermo group additivity estimation: group(O2s-Cs(Cds-O2d)) + group(O2s-OsCs) +
group(O2s-CsH) + group(O2s-OsH) + group(Cs-OsOsOsH) + group(Cds-OdOsH) +
radical(OCOJ) + radical(ROOJ) + radical((O)CJOC)
 C2HO5(155) C2HO5(155) [O]OC([O])O[C]=O 105.03
156.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-29.34 90.82 25.30 31.64 37.39 39.37
Thermo group additivity estimation: group(O2s-Cs(Cds-O2d)) + group(O2s-OsCs) +
group(O2s-(Cds-O2d)H) + group(O2s-OsH) + group(Cs-OsOsHH) + group(Cds-OdOsOs) +
radical(OC=OOJ) + radical(ROOJ) + radical(OCJO)
 C2HO5(156) C2HO5(156) [O]O[CH]OC([O])=O 105.03
157.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
11.66 90.74 28.14 36.05 41.81 43.19
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsCs) +
group(O2s-O2s(Cds-O2d)) + group(O2s-OsH) + group(Cs-OsOsHH) + group(Cds-OdOsH) +
radical(ROOJ) + radical(OCJO) + radical((O)CJOC)
 C2HO5(157) C2HO5(157) [O]O[CH]OO[C]=O 105.03
158.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-91.70 85.88 22.54 34.65 43.22 45.46
Thermo group additivity estimation: group(O2s-O2s(Cds-O2d)) +
group(O2s-O2s(Cds-O2d)) + group(O2s-OsOs) + group(Cds-OdOsH) + group(Cds-OdOsH)
+ radical((O)CJOC)
 C2HO5(158) C2HO5(158) O=[C]OOOC=O 105.03
159.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-145.75 83.29 22.20 33.96 42.76 44.69
Thermo group additivity estimation: group(O2s-O2s(Cds-O2d)) +
group(O2s-O2s(Cds-O2d)) + group(O2s-(Cds-O2d)H) + group(Cds-OdOsOs) + group(Cds-
OdOsH) + radical(OC=OOJ)
 C2HO5(159) C2HO5(159) [O]C(=O)OOC=O 105.03
160.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-47.75 82.24 20.55 24.21 28.04 27.69
Thermo group additivity estimation: group(O2s-(Cds-O2d)H) +
group(O2s-(Cds-O2d)H) + group(Cds-O2d(Cds-O2d)O2s) + group(Cds-O2d(Cds-O2d)O2s)
+ radical(C=OC=OOJ) + radical(C=OC=OOJ)
 C2O4(160) C2O4(160) [O]C(=O)C([O])=O 88.02
161.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-63.26 83.35 19.75 23.60 26.48 27.19
Thermo group additivity estimation: group(O2s-(Cds-O2d)(Cds-O2d)) +
group(O2s-(Cds-O2d)H) + group(Cds-OdOsOs) + group(Cds-OdOsH) + radical(OC=OOJ) +
radical((O)CJOC)
 C2O4(161) C2O4(161) [O]C(=O)O[C]=O 88.02
162.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-53.42 75.46 20.72 29.77 35.34 36.45
Thermo group additivity estimation: group(O2s-O2s(Cds-O2d)) +
group(O2s-O2s(Cds-O2d)) + group(Cds-OdOsH) + group(Cds-OdOsH) + radical((O)CJOC)
+ radical((O)CJOC)
 C2O4(162) C2O4(162) O=[C]OO[C]=O 88.02
163.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-112.88 81.22 24.62 35.79 45.84 49.54
Thermo group additivity estimation: group(O2s-Cs(Cds-O2d)) + group(O2s-OsCs) +
group(O2s-OsH) + group(Cs-OsOsHH) + group(Cds-OdOsH)
 S(163) S(163) O=COCOO 92.05
164.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-118.98 84.26 24.90 33.75 44.93 48.84
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-(Cds-O2d)H) +
group(O2s-OsH) + group(Cs-(Cds-O2d)OsHH) + group(Cds-OdCsOs)
 S(164) S(164) O=C(O)COO 92.05
165.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
86.69 58.64 11.58 16.04 22.98 26.82
Thermo group additivity estimation: group(Cs-CsHHH) + group(Cs-CsHHH) +
radical(CCJ2_triplet)
 C2H4(165) C2H4(165) [CH]C 28.05
167.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
77.59 61.91 11.02 15.33 22.22 27.95
Thermo group additivity estimation: group(Cs-CsHHH) + group(Cs-CsHHH) +
radical(CCJ) + radical(CCJ)
 C2H4(167) C2H4(167) [CH2][CH2] 28.05
168.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-4.00 73.82 19.20 25.61 35.83 41.18
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsH) + group(Cs-
CsOsHH) + group(Cs-CsHHH) + radical(ROOJ)
 S(168) S(168) CCO[O] 61.06
169.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-25.33 64.50 17.86 26.95 41.74 49.38
Thermo group additivity estimation: group(Cs-CsCsHH) + group(Cs-CsHHH) +
group(Cs-CsHHH)
 CCC(169) CCC(169) CCC 44.10
170.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-39.45 82.50 25.97 36.66 53.54 60.94
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsCs) +
group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cs-OsHHH)
 CCOOC(170) CCOOC(170) CCOOC 76.09
171.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-57.88 67.18 16.71 23.28 33.89 39.59
Thermo group additivity estimation: group(O2s-CsH) + group(Cs-CsOsHH) +
group(Cs-CsHHH)
 CCO(171) CCO(171) CCO 46.07
172.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-7.49 76.87 20.70 29.21 42.79 49.76
Thermo group additivity estimation: group(O2s-CsCs) + group(Cs-CsOsHH) +
group(Cs-CsHHH) + group(Cs-OsHHH) + radical(CsJOCC)
 C3H7O(172) C3H7O(172) [CH2]OCC 59.09
173.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-9.06 77.51 20.17 28.22 42.87 50.16
Thermo group additivity estimation: group(O2s-CsH) + group(Cs-CsCsHH) +
group(Cs-CsOsHH) + group(Cs-CsHHH) + radical(CCOJ)
 C3H7O(173) C3H7O(173) CCC[O] 59.09
174.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-44.83 72.63 18.83 26.31 39.29 45.37
Thermo group additivity estimation: group(Cs-(Cds-O2d)CsHH) + group(Cs-CsHHH) +
group(Cds-OdCsH)
 C3H6O(174) C3H6O(174) CCC=O 58.08
175.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
1.81 90.93 29.42 38.23 50.22 56.03
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-OsCs) +
group(O2s-OsH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cs-OsOsHH) +
radical(ROOJ) + radical(OCJO)
 S(175) S(175) CCO[CH]O[O] 90.08
176.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-2.46 94.40 26.48 35.12 49.48 55.80
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-CsH) +
group(O2s-OsH) + group(Cs-CsCsHH) + group(Cs-CsOsOsH) + group(Cs-CsHHH) +
radical(CCOJ) + radical(ROOJ)
 S(176) S(176) CCC([O])O[O] 90.08
177.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-97.64 84.52 25.88 38.55 54.20 60.06
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-O2s(Cds-O2d)) +
group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cds-OdOsH)
 S(177) S(177) CCOOC=O 90.08
178.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-42.78 80.06 21.23 29.72 42.37 47.40
Thermo group additivity estimation: group(O2s-Cs(Cds-O2d)) + group(Cs-CsOsHH) +
group(Cs-CsHHH) + group(Cds-OdOsH) + radical(CJCO)
 S(178) S(178) [CH2]COC=O 73.07
179.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-57.21 80.48 22.16 30.08 41.88 47.16
Thermo group additivity estimation: group(O2s-(Cds-O2d)H) +
group(Cs-(Cds-O2d)CsHH) + group(Cs-CsHHH) + group(Cds-OdCsOs) + radical(CJCC=O)
 S(179) S(179) [CH2]CC(=O)O 73.07
180.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-46.06 78.35 21.48 29.75 41.13 46.25
Thermo group additivity estimation: group(O2s-Cs(Cds-O2d)) + group(Cs-CsOsHH) +
group(Cs-CsHHH) + group(Cds-OdOsH) + radical((O)CJOCC)
 S(180) S(180) CCO[C]=O 73.07
181.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-54.13 77.75 19.98 27.74 41.87 48.14
Thermo group additivity estimation: group(O2s-(Cds-O2d)H) +
group(Cs-(Cds-O2d)CsHH) + group(Cs-CsHHH) + group(Cds-OdCsOs) + radical(CCOJ)
 S(181) S(181) CCC([O])=O 73.07
182.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-30.26 73.92 23.33 35.18 54.14 63.60
Thermo group additivity estimation: group(Cs-CsCsHH) + group(Cs-CsCsHH) +
group(Cs-CsHHH) + group(Cs-CsHHH)
 CCCC(182) CCCC(182) CCCC 58.12
184.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
87.47 57.91 11.64 15.36 22.28 25.71
Thermo group additivity estimation: group(Cs-CsHHH) + group(CsJ2_singlet-CsH)
 C2H4(184) C2H4(184) [CH]C 28.05
185.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
47.16 78.16 18.98 24.26 32.26 36.51
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsH) + group(Cs-
CsOsHH) + group(Cs-CsHHH) + radical(ROOJ) + radical(CJCOOH)
 S(185) S(185) [CH2]CO[O] 60.05
187.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
11.06 77.94 20.97 27.80 37.22 41.56
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsH) + group(Cs-
CsOsHH) + group(Cs-CsHHH) + radical(CJCOOH)
 S(187) S(187) [CH2]COO 61.06
188.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
11.71 86.85 25.72 35.41 49.79 56.25
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsCs) +
group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cs-OsHHH) + radical(CJCOOH)
 S(188) S(188) [CH2]COOC 75.09
190.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
39.94 80.92 19.31 26.37 39.10 45.48
Thermo group additivity estimation: group(O2s-CsH) + group(Cs-CsCsHH) +
group(Cs-CsOsHH) + group(Cs-CsHHH) + radical(CCOJ) + radical(RCCJ)
 C3H6O(190) C3H6O(190) [CH2]CC[O] 58.08
191.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
43.18 79.13 20.88 28.26 39.39 45.17
Thermo group additivity estimation: group(O2s-CsCs) + group(Cs-CsOsHH) +
group(Cs-CsHHH) + group(Cs-OsHHH) + radical(CJCO) + radical(CsJOCC)
 C3H6O(191) C3H6O(191) [CH2]CO[CH2] 58.08
192.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-19.81 63.82 16.57 25.84 40.29 50.90
Thermo group additivity estimation: group(O2s-CsCs) + group(Cs-CsCsHH) +
group(Cs-CsOsHH) + group(Cs-CsOsHH) + ring(Oxetane)
 C3H6O(192) C3H6O(192) C1COC1 58.08
193.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
46.54 70.35 14.81 19.04 27.06 31.29
Thermo group additivity estimation: group(O2s-CsH) + group(Cs-CsOsHH) +
group(Cs-CsHHH) + radical(CCOJ) + radical(CJCO)
 C2H4O(193) C2H4O(193) [CH2]C[O] 44.05
194.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
5.84 74.89 18.93 25.40 35.81 40.80
Thermo group additivity estimation: group(Cs-(Cds-O2d)CsHH) + group(Cs-CsHHH) +
group(Cds-OdCsH) + radical(CJCC=O)
 C3H5O(194) C3H5O(194) [CH2]CC=O 57.07
195.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
46.53 97.82 25.71 33.21 45.79 51.13
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-CsH) +
group(O2s-OsH) + group(Cs-CsCsHH) + group(Cs-CsOsOsH) + group(Cs-CsHHH) +
radical(CCOJ) + radical(ROOJ) + radical(RCCJ)
 S(195) S(195) [CH2]CC([O])O[O] 89.07
196.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
52.48 93.19 29.61 37.25 46.84 51.43
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-OsCs) +
group(O2s-OsH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cs-OsOsHH) +
radical(ROOJ) + radical(CJCO) + radical(OCJO)
 S(196) S(196) [CH2]CO[CH]O[O] 89.07
197.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-13.22 80.72 22.88 32.78 46.93 56.62
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-OsCs) +
group(O2s-OsH) + group(Cs-CsCsHH) + group(Cs-CsOsOsH) + group(Cs-CsOsHH) +
ring(Oxetane) + radical(ROOJ)
 S(197) S(197) [O]OC1CCO1 89.07
198.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-46.48 88.87 25.63 37.23 50.60 55.38
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-O2s(Cds-O2d)) +
group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cds-OdOsH) + radical(CJCOOH)
 S(198) S(198) [CH2]COOC=O 89.07
199.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-66.38 72.64 20.84 29.51 39.23 43.06
Thermo group additivity estimation: group(O2s-(Cds-O2d)(Cds-Cd)) + group(Cds-
CdsOsH) + group(Cds-CdsHH) + group(Cds-OdOsH)
 S(199) S(199) C=COC=O 72.06
200.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-56.62 80.35 19.81 25.79 35.65 39.85
Thermo group additivity estimation: group(O2s-(Cds-O2d)H) + group(Cd-Cd(CO)H) +
group(Cds-O2d(Cds-Cds)O2s) + group(Cds-CdsHH)
 S(200) S(200) C=CC(=O)O 72.06
201.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-3.46 80.01 20.24 26.65 38.52 43.41
Thermo group additivity estimation: group(O2s-(Cds-O2d)H) +
group(Cs-(Cds-O2d)CsHH) + group(Cs-CsHHH) + group(Cds-OdCsOs) + radical(CCOJ) +
radical(CJCC=O)
 S(201) S(201) [CH2]CC([O])=O 72.06
202.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
4.61 80.61 21.67 28.78 37.75 41.66
Thermo group additivity estimation: group(O2s-Cs(Cds-O2d)) + group(Cs-CsOsHH) +
group(Cs-CsHHH) + group(Cds-OdOsH) + radical(CJCO) + radical((O)CJOCC)
 S(202) S(202) [CH2]CO[C]=O 72.06
203.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
18.74 78.71 22.56 33.29 50.44 58.93
Thermo group additivity estimation: group(Cs-CsCsHH) + group(Cs-CsCsHH) +
group(Cs-CsHHH) + group(Cs-CsHHH) + radical(RCCJ)
 C4H9(203) C4H9(203) [CH2]CCC 57.11
204.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
67.73 80.75 21.79 31.39 46.75 54.27
Thermo group additivity estimation: group(Cs-CsCsHH) + group(Cs-CsCsHH) +
group(Cs-CsHHH) + group(Cs-CsHHH) + radical(RCCJ) + radical(RCCJ)
 C4H8(204) C4H8(204) [CH2]CC[CH2] 56.11
205.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
22.65 76.18 9.99 8.26 20.17 22.01
Thermo group additivity estimation: group(O2s-CsH) + group(O2s-CsH) +
group(O2s-CsH) + group(Cs-OsOsOsH) + radical(OCOJ) + radical(OCOJ) +
radical(OCOJ)
 CHO3(205) CHO3(205) [O]C([O])[O] 61.02
206.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
2.68 68.58 12.96 16.36 20.52 23.23
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsCs) +
group(O2s-CsH) + group(Cs-OsOsOsH) + ring(dioxirane) + radical(Cs_P)
 CHO3(206) CHO3(206) O[C]1OO1 61.02
207.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
43.77 55.98 11.49 15.43 17.48 20.43
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsCs) +
group(Cs-OsOsHH) + ring(dioxirane) + radical(OCJO)
 CHO2(207) CHO2(207) [CH]1OO1 45.02
208.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
81.76 68.06 17.04 24.28 35.35 41.04
Thermo group additivity estimation: group(Cs-CsCsHH) + group(Cs-CsHHH) +
group(Cs-CsHHH) + radical(CCJ2_triplet)
 C3H6(208) C3H6(208) [CH]CC 42.08
210.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
70.01 73.80 15.75 22.08 33.87 39.68
Thermo group additivity estimation: group(Cs-CsCsHH) + group(Cs-CsHHH) +
group(Cs-CsHHH) + radical(CCJC) + radical(RCCJ)
 C3H6(210) C3H6(210) [CH2][CH]C 42.08
213.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-8.93 83.24 24.65 33.88 48.15 55.42
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsH) + group(Cs-
CsCsHH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + radical(ROOJ)
 S(213) S(213) CCCO[O] 75.09
214.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-50.80 88.44 27.72 38.90 54.89 61.61
Thermo group additivity estimation: group(O2s-Cs(Cds-O2d)) + group(Cs-CsCsOsH) +
group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cds-OdOsH) + radical(CJC(C)OC)
 S(214) S(214) [CH2]C(C)OC=O 87.10
215.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-49.38 90.63 25.75 37.03 54.46 61.53
Thermo group additivity estimation: group(O2s-Cs(Cds-O2d)) + group(Cs-CsCsHH) +
group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cds-OdOsH) + radical(RCCJ)
 S(215) S(215) [CH2]CCOC=O 87.10
216.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-52.41 89.65 26.42 36.68 53.43 61.29
Thermo group additivity estimation: group(O2s-Cs(Cds-O2d)) +
group(Cs-(Cds-O2d)CsHH) + group(Cs-CsHHH) + group(Cs-OsHHH) + group(Cds-OdCsOs)
+ radical(CJCC=O)
 S(216) S(216) [CH2]CC(=O)OC 87.10
217.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-63.68 89.74 28.20 38.91 54.34 61.52
Thermo group additivity estimation: group(O2s-(Cds-O2d)H) +
group(Cs-(Cds-O2d)CsCsH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cds-OdCsOs)
+ radical(CJC(C)C=O)
 S(217) S(217) [CH2]C(C)C(=O)O 87.10
218.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-63.81 91.05 26.62 37.39 53.99 61.28
Thermo group additivity estimation: group(O2s-(Cds-O2d)H) + group(Cs-CsCsHH) +
group(Cs-(Cds-O2d)CsHH) + group(Cs-CsHHH) + group(Cds-OdCsOs) + radical(RCCJ)
 S(218) S(218) [CH2]CCC(=O)O 87.10
219.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-55.47 89.01 26.08 37.11 54.14 61.67
Thermo group additivity estimation: group(O2s-Cs(Cds-O2d)) + group(Cs-CsOsHH) +
group(Cs-CsHHH) + group(Cs-(Cds-O2d)HHH) + group(Cds-OdCsOs) + radical(CJCO)
 S(219) S(219) [CH2]COC(C)=O 87.10
220.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-50.99 87.77 26.99 37.95 53.60 60.46
Thermo group additivity estimation: group(O2s-Cs(Cds-O2d)) + group(Cs-CsCsHH) +
group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cds-OdOsH) + radical((O)CJOCC)
 S(220) S(220) CCCO[C]=O 87.10
221.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-59.06 87.17 25.39 36.01 54.22 62.35
Thermo group additivity estimation: group(O2s-(Cds-O2d)H) + group(Cs-CsCsHH) +
group(Cs-(Cds-O2d)CsHH) + group(Cs-CsHHH) + group(Cds-OdCsOs) + radical(CCOJ)
 S(221) S(221) CCCC([O])=O 87.10
222.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
49.21 69.36 15.88 20.61 27.49 31.24
Thermo group additivity estimation: group(O2s-CsH) + group(Cs-CsOsHH) +
group(Cs-CsHHH) + radical(CCJ2_triplet)
 C2H4O(222) C2H4O(222) [CH]CO 44.05
224.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
36.07 70.36 17.53 21.61 27.21 30.55
Thermo group additivity estimation: group(O2s-CsH) + group(Cs-CsOsHH) +
group(Cs-CsHHH) + radical(CCsJOH) + radical(CJCO)
 C2H4O(224) C2H4O(224) [CH2][CH]O 44.05
225.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-14.59 68.10 17.34 22.58 30.62 35.12
Thermo group additivity estimation: group(O2s-CsH) + group(Cs-CsOsHH) +
group(Cs-CsHHH) + radical(CCsJOH)
 C2H5O(225) C2H5O(225) C[CH]O 45.06
226.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-41.48 84.54 23.52 30.15 40.34 45.61
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-CsH) +
group(O2s-OsH) + group(Cs-CsOsHH) + group(Cs-CsOsHH) + radical(ROOJ)
 S(226) S(226) [O]OCCO 77.06
227.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-90.06 90.32 25.00 34.40 47.00 51.56
Thermo group additivity estimation: group(O2s-Cs(Cds-O2d)) + group(O2s-CsH) +
group(Cs-CsOsOsH) + group(Cs-CsHHH) + group(Cds-OdOsH) + radical(CJCO)
 S(227) S(227) [CH2]C(O)OC=O 89.07
228.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-97.56 91.07 24.94 34.86 46.80 51.73
Thermo group additivity estimation: group(O2s-CsH) + group(O2s-(Cds-O2d)H) +
group(Cs-(Cds-O2d)CsOsH) + group(Cs-CsHHH) + group(Cds-OdCsOs) + radical(CJCO)
 S(228) S(228) [CH2]C(O)C(=O)O 89.07
229.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-83.54 89.07 25.74 34.40 45.52 50.72
Thermo group additivity estimation: group(O2s-Cs(Cds-O2d)) + group(O2s-CsH) +
group(Cs-CsOsHH) + group(Cs-CsOsHH) + group(Cds-OdOsH) + radical((O)CJOCC)
 S(229) S(229) O=[C]OCCO 89.07
230.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-91.61 88.47 23.90 32.39 46.40 52.32
Thermo group additivity estimation: group(O2s-CsH) + group(O2s-(Cds-O2d)H) +
group(Cs-(Cds-O2d)CsHH) + group(Cs-CsOsHH) + group(Cds-OdCsOs) + radical(CCOJ)
 S(230) S(230) [O]C(=O)CCO 89.07
231.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-9.69 85.94 27.85 39.02 55.98 64.24
Thermo group additivity estimation: group(O2s-CsCs) + group(Cs-CsOsHH) +
group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + radical(CJCO)
 C4H9O(231) C4H9O(231) [CH2]COCC 73.11
232.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-18.74 89.43 26.84 37.88 54.95 63.36
Thermo group additivity estimation: group(O2s-CsH) + group(Cs-CsCsHH) +
group(Cs-CsCsHH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + radical(RCCJ)
 C4H9O(232) C4H9O(232) [CH2]CCCO 73.11
233.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
145.95 55.63 9.39 11.49 15.20 17.12
Thermo group additivity estimation: group(Cds-CdsHH) + group(Cds-CdsHH) +
radical(CdCdJ2_triplet)
 C2H2(233) C2H2(233) [C]=C 26.04
235.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
130.71 56.62 9.87 12.25 15.43 17.35
Thermo group additivity estimation: group(Cds-CdsHH) + group(Cds-CdsHH) +
radical(Cds_P) + radical(Cds_P)
 C2H2(235) C2H2(235) [CH]=[CH] 26.04
236.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
29.73 71.98 16.54 21.74 28.25 31.91
Thermo group additivity estimation: group(O2s-O2s(Cds-Cd)) + group(O2s-OsH) +
group(Cds-CdsOsH) + group(Cds-CdsHH) + radical(ROOJ)
 S(236) S(236) C=CO[O] 59.04
237.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-6.37 71.76 18.57 25.27 33.21 36.98
Thermo group additivity estimation: group(O2s-O2s(Cds-Cd)) + group(O2s-OsH) +
group(Cds-CdsOsH) + group(Cds-CdsHH)
 S(237) S(237) C=COO 60.05
238.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
14.17 70.61 19.31 28.09 37.00 41.79
Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(Cs-OsHHH) +
group(Cds-CdsOsH) + group(Cds-CdsHH) + radical(C=COCJ)
 C3H5O(238) C3H5O(238) [CH2]OC=C 57.07
239.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
22.36 76.24 16.92 23.24 35.24 41.05
Thermo group additivity estimation: group(O2s-CsH) + group(Cs-(Cds-Cds)OsHH) +
group(Cds-CdsCsH) + group(Cds-CdsHH) + radical(CCOJ)
 C3H5O(239) C3H5O(239) C=CC[O] 57.07
240.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-7.28 74.03 20.65 28.17 35.77 38.54
Thermo group additivity estimation: group(O2s-(Cds-O2d)(Cds-Cd)) + group(Cds-
CdsOsH) + group(Cds-CdsHH) + group(Cds-OdOsH) + radical(Cds_P)
 S(240) S(240) [CH]=COC=O 71.05
241.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
2.47 81.74 19.63 24.43 32.22 35.31
Thermo group additivity estimation: group(O2s-(Cds-O2d)H) + group(Cd-Cd(CO)H) +
group(Cds-O2d(Cds-Cds)O2s) + group(Cds-CdsHH) + radical(Cds_P)
 S(241) S(241) [CH]=CC(=O)O 71.05
242.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-19.24 71.61 21.39 28.71 35.99 39.01
Thermo group additivity estimation: group(O2s-(Cds-O2d)(Cds-Cd)) + group(Cds-
CdsOsH) + group(Cds-CdsHH) + group(Cds-OdOsH) + radical((O)CJOC)
 S(242) S(242) C=CO[C]=O 71.05
243.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-2.87 79.88 17.85 22.38 32.36 36.05
Thermo group additivity estimation: group(O2s-(Cds-O2d)H) + group(Cd-Cd(CO)H) +
group(Cds-O2d(Cds-Cds)O2s) + group(Cds-CdsHH) + radical(CCOJ)
 S(243) S(243) C=CC([O])=O 71.05
244.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
48.89 77.02 19.78 29.03 43.11 50.06
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) +
group(Cds-CdsCsH) + group(Cds-CdsHH) + radical(RCCJ)
 C4H7(244) C4H7(244) [CH2]CC=C 55.10
245.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
26.08 66.60 19.16 28.37 40.22 46.39
Thermo group additivity estimation: group(Cds-Cds(Cds-Cds)H) + group(Cds-
Cds(Cds-Cds)H) + group(Cds-CdsHH) + group(Cds-CdsHH)
 C4H6(245) C4H6(245) C=CC=C 54.09
246.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
134.46 51.51 10.00 10.76 11.99 13.74
Thermo group additivity estimation: group(Ct-CtH) + group(Ct-CtH) +
radical(Acetyl)
 C2H(246) C2H(246) [C]#C 25.03
248.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
88.82 73.37 16.38 20.35 24.85 27.36
Thermo group additivity estimation: group(O2s-O2s(Cds-Cd)) + group(O2s-OsH) +
group(Cds-CdsOsH) + group(Cds-CdsHH) + radical(ROOJ) + radical(Cds_P)
 S(248) S(248) [CH]=CO[O] 58.04
251.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
53.37 82.06 23.17 31.44 42.50 47.07
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-O2s(Cds-Cd)) +
group(Cs-OsHHH) + group(Cds-CdsOsH) + group(Cds-CdsHH) + radical(Cds_P)
 S(251) S(251) [CH]=COOC 73.07
252.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
22.43 60.61 15.68 21.42 24.93 27.62
Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(Cds-CdsOsH) +
group(Cds-CdsHH) + radical(Cds_P)
 C2H3O(252) C2H3O(252) [CH]=CO 43.04
253.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
81.46 77.63 16.63 21.96 31.70 36.51
Thermo group additivity estimation: group(O2s-CsH) + group(Cs-(Cds-Cds)OsHH) +
group(Cds-CdsCsH) + group(Cds-CdsHH) + radical(CCOJ) + radical(Cds_P)
 C3H4O(253) C3H4O(253) [CH]=CC[O] 56.06
254.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
73.27 72.00 19.12 26.75 33.54 37.26
Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(Cs-OsHHH) +
group(Cds-CdsOsH) + group(Cds-CdsHH) + radical(C=COCJ) + radical(Cds_P)
 C3H4O(254) C3H4O(254) [CH]=CO[CH2] 56.06
256.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
43.16 70.41 16.68 21.80 29.23 31.37
Thermo group additivity estimation: group(Cd-Cd(CO)H) + group(Cds-O2d(Cds-Cds)H)
+ group(Cds-CdsHH) + radical(Cds_P)
 C3H3O(256) C3H3O(256) [CH]=CC=O 55.06
257.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
86.61 93.73 23.89 29.44 38.70 42.23
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-CsH) +
group(O2s-OsH) + group(Cs-CsOsOsH) + group(Cds-CdsCsH) + group(Cds-CdsHH) +
radical(CCOJ) + radical(ROOJ) + radical(Cds_P)
 S(257) S(257) [CH]=CC([O])O[O] 87.05
258.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
81.55 84.19 28.18 36.18 41.36 43.80
Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(O2s-OsCs) +
group(O2s-OsH) + group(Cs-OsOsHH) + group(Cds-CdsOsH) + group(Cds-CdsHH) +
radical(ROOJ) + radical(OCJO) + radical(Cds_P)
 S(258) S(258) [CH]=CO[CH]O[O] 87.05
259.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-4.81 84.08 23.00 33.41 43.06 46.29
Thermo group additivity estimation: group(O2s-O2s(Cds-Cd)) +
group(O2s-O2s(Cds-O2d)) + group(Cds-CdsOsH) + group(Cds-CdsHH) + group(Cds-
OdOsH) + radical(Cds_P)
 S(259) S(259) [CH]=COOC=O 87.05
260.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
56.23 81.27 17.66 21.03 28.91 31.51
Thermo group additivity estimation: group(O2s-(Cds-O2d)H) + group(Cd-Cd(CO)H) +
group(Cds-O2d(Cds-Cds)O2s) + group(Cds-CdsHH) + radical(CCOJ) + radical(Cds_P)
 S(260) S(260) [CH]=CC([O])=O 70.05
261.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
39.85 73.00 21.25 27.29 32.67 34.44
Thermo group additivity estimation: group(O2s-(Cds-O2d)(Cds-Cd)) + group(Cds-
CdsOsH) + group(Cds-CdsHH) + group(Cds-OdOsH) + radical(Cds_P) +
radical((O)CJOC)
 S(261) S(261) [CH]=CO[C]=O 70.05
262.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
58.99 75.00 20.37 29.58 43.36 50.19
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) +
group(Cds-CdsCsH) + group(Cds-CdsHH) + radical(Cds_P)
 C4H7(262) C4H7(262) [CH]=CCC 55.10
263.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
107.98 78.41 19.60 27.68 39.66 45.53
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) +
group(Cds-CdsCsH) + group(Cds-CdsHH) + radical(RCCJ) + radical(Cds_P)
 C4H6(263) C4H6(263) [CH]=CC[CH2] 54.09
264.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
85.18 69.37 18.97 27.04 36.76 41.86
Thermo group additivity estimation: group(Cds-Cds(Cds-Cds)H) + group(Cds-
Cds(Cds-Cds)H) + group(Cds-CdsHH) + group(Cds-CdsHH) + radical(Cds_P)
 C4H5(264) C4H5(264) [CH]=CC=C 53.08
265.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
144.27 69.38 18.79 25.70 33.29 37.33
Thermo group additivity estimation: group(Cds-Cds(Cds-Cds)H) + group(Cds-
Cds(Cds-Cds)H) + group(Cds-CdsHH) + group(Cds-CdsHH) + radical(Cds_P) +
radical(Cds_P)
 C4H4(265) C4H4(265) [CH]=CC=[CH] 52.07
266.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
26.19 73.70 20.66 25.23 31.41 33.11
Thermo group additivity estimation: group(O2s-(Cds-O2d)(Cds-Cd)) + group(Cds-
CdOsH) + group(Cds-OdOsH) + group(CdJ2_singlet-Cds)
 S(266) S(266) [C]=COC=O 70.05
267.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
9.02 72.78 20.90 26.34 33.06 35.65
Thermo group additivity estimation: group(O2s-(Cds-O2d)H) + group(Cds-O2d(Cds-
Cd)O2s) + group(Cds-CdsCsH) + group(CdJ2_singlet-Cds)
 S(267) S(267) [C]=CC(=O)O 70.05
268.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
138.08 65.60 14.61 19.20 27.26 31.08
Thermo group additivity estimation: group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsH) +
group(Cds-CdsHH) + radical(CdCdJ2_triplet)
 C3H4(268) C3H4(268) [C]=CC 40.06
269.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
44.28 59.28 14.56 19.70 27.59 32.80
Thermo group additivity estimation: group(Cs-CtHHH) + group(Ct-CtCs) + group(Ct-
CtH)
 C#CC(269) C#CC(269) C#CC 40.06
270.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
93.24 65.99 15.44 22.64 34.38 40.37
Thermo group additivity estimation: group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsH) +
group(Cds-CdsHH) + radical(AllylJ2_triplet)
 C3H4(270) C3H4(270) [CH]C=C 40.06
271.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
120.64 67.01 14.91 19.40 27.12 31.09
Thermo group additivity estimation: group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsH) +
group(Cds-CdsHH) + radical(Cds_S) + radical(Cds_P)
 C3H4(271) C3H4(271) [CH]=[C]C 40.06
272.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
61.55 65.62 15.09 20.73 30.60 35.58
Thermo group additivity estimation: group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsH) +
group(Cds-CdsHH) + radical(Cds_S)
 C3H5(272) C3H5(272) C=[C]C 41.07
273.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
40.75 62.05 14.87 21.84 31.82 36.92
Thermo group additivity estimation: group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsH) +
group(Cds-CdsHH) + radical(Allyl_P)
 C3H5(273) C3H5(273) [CH2]C=C 41.07
274.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
21.86 80.57 21.77 29.42 40.34 45.85
Thermo group additivity estimation: group(O2s-O2s(Cds-Cd)) + group(O2s-OsH) +
group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsH) + group(Cds-CdsOsH) + radical(ROOJ)
 S(274) S(274) CC=CO[O] 73.07
275.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
127.06 73.55 17.71 21.85 26.02 27.71
Thermo group additivity estimation: group(O2s-O2s(Cds-Cd)) + group(O2s-OsH) +
group(Cds-CdsOsH) + group(Cds-CdsHH) + radical(CdCdJ2_triplet)
 S(275) S(275) [C]=COO 58.04
277.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
49.03 68.24 17.93 22.32 27.02 28.80
Thermo group additivity estimation: group(O2s-OsCt) + group(O2s-OsH) + group(Ct-
CtOs) + group(Ct-CtH)
 C#COO(277) C#COO(277) C#COO 58.04
278.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
109.95 79.53 16.86 20.38 25.05 27.16
Thermo group additivity estimation: group(O2s-O2s(Cds-Cd)) + group(O2s-OsH) +
group(Cds-CdsOsH) + group(Cds-CdsHH) + radical(C=CJO) + radical(Cds_P)
 S(278) S(278) [CH]=[C]OO 58.04
279.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
50.85 78.14 17.02 21.75 28.50 31.69
Thermo group additivity estimation: group(O2s-O2s(Cds-Cd)) + group(O2s-OsH) +
group(Cds-CdsOsH) + group(Cds-CdsHH) + radical(C=CJO)
 S(279) S(279) C=[C]OO 59.04
280.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-52.37 64.00 19.02 27.14 31.07 34.03
Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(O2s-(Cds-Cd)H)
+ group(Cds-CdsOsH) + group(Cds-CdsOsH) + radical(C=COJ)
 S(280) S(280) [O]C=CO 59.04
281.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
120.13 59.45 10.79 13.60 16.80 18.19
Thermo group additivity estimation: group(Cs-(Cds-O2d)HHH) + group(Cds-OdCsH) +
radical(CJ3)
 C2HO(281) C2HO(281) [C]C=O 41.03
283.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
47.76 58.86 11.91 14.02 16.55 17.95
Thermo group additivity estimation: missing(O2d-Cdd) + group(Cds-(Cdd-O2d)HH) +
missing(Cdd-CdO2d) + radical(Cds_P)
 C2HO(283) C2HO(283) [CH]=C=O 41.03
284.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
104.24 66.27 10.67 13.09 16.59 18.11
Thermo group additivity estimation: group(Cs-(Cds-O2d)HHH) + group(Cds-OdCsH) +
radical(CCJ2_triplet) + radical(CsCJ=O)
 C2HO(284) C2HO(284) [CH][C]=O 41.03
285.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
79.65 66.99 14.15 17.85 20.26 22.31
Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(Cds-CdsOsH) +
group(Cds-CdsHH) + radical(C=CJO) + radical(Cds_P)
 C2H2O(285) C2H2O(285) [CH]=[C]O 42.04
286.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
41.22 64.40 11.87 15.65 20.72 23.05
Thermo group additivity estimation: group(Cs-(Cds-O2d)HHH) + group(Cds-OdCsH) +
radical(CJC=O) + radical(CsCJ=O)
 C2H2O(286) C2H2O(286) [CH2][C]=O 42.04
287.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
102.96 70.27 13.80 17.34 24.07 27.51
Thermo group additivity estimation: group(O2s-CsH) + group(Cs-CsOsHH) +
group(Cs-CsHHH) + radical(CCOJ) + radical(CCJ2_triplet)
 C2H3O(287) C2H3O(287) [CH]C[O] 43.04
288.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-3.18 60.01 13.39 19.30 25.04 28.28
Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(Cds-CdsOsH) +
group(Cds-CdsHH) + radical(C=COJ)
 C2H3O(288) C2H3O(288) C=C[O] 43.04
289.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
92.50 70.28 16.52 19.91 24.22 26.78
Thermo group additivity estimation: group(O2s-CsH) + group(Cs-CsOsHH) +
group(Cs-CsHHH) + radical(CCsJOH) + radical(CCJ2_triplet)
 C2H3O(289) C2H3O(289) [CH][CH]O 43.04
290.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
97.67 82.77 18.85 24.31 29.70 32.22
Thermo group additivity estimation: group(O2s-O2s(Cds-Cd)) + group(O2s-OsOs) +
group(O2s-OsH) + group(Cds-CdsOsH) + group(Cds-CdsHH) + radical(ROOJ) +
radical(Cds_P)
 S(290) S(290) [CH]=COO[O] 74.04
291.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
13.30 78.94 19.38 24.24 31.11 34.11
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsH) +
group(Cs-(Cds-O2d)OsHH) + group(Cds-OdCsH) + radical(ROOJ) + radical(OCJC=O)
 S(291) S(291) [O]O[CH]C=O 74.04
292.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
156.74 86.16 20.26 25.33 30.93 33.75
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsOs) +
group(O2s-OsH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + radical(ROOJ) +
radical(CCsJOO) + radical(CCJ2_triplet)
 S(292) S(292) [CH][CH]OO[O] 74.04
293.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
109.56 87.17 20.21 24.17 30.79 33.19
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-CsH) +
group(O2s-OsH) + group(Cs-CsOsOsH) + group(Cs-CsHHH) + radical(CCOJ) +
radical(ROOJ) + radical(CCJ2_triplet)
 S(293) S(293) [CH]C([O])O[O] 74.04
294.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
27.52 67.92 20.31 28.88 37.33 41.97
Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(Cs-OsHHH) +
group(Cds-CdsOsH) + group(Cds-CdsHH) + radical(Cds_P)
 C3H5O(294) C3H5O(294) [CH]=COC 57.07
295.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-11.05 68.59 18.60 27.02 37.05 42.25
Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(Cs-(Cds-
Cds)HHH) + group(Cds-CdsCsH) + group(Cds-CdsOsH) + radical(C=COJ)
 C3H5O(295) C3H5O(295) CC=C[O] 57.07
296.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
98.18 77.17 21.64 28.02 36.75 41.31
Thermo group additivity estimation: group(O2s-CsCs) + group(Cs-CsOsHH) +
group(Cs-CsHHH) + group(Cs-OsHHH) + radical(CCsJOCs) + radical(CCJ2_triplet)
 C3H5O(296) C3H5O(296) [CH][CH]OC 57.07
297.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
96.09 75.90 20.06 27.46 37.39 42.22
Thermo group additivity estimation: group(O2s-CsH) + group(Cs-CsCsOsH) +
group(Cs-CsHHH) + group(Cs-CsHHH) + radical(CC(C)OJ) + radical(CCJ2_triplet)
 C3H5O(297) C3H5O(297) [CH]C(C)[O] 57.07
298.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
12.35 65.28 10.72 12.96 14.88 16.76
Thermo group additivity estimation: group(O2s-OsOs) + group(O2s-OsH) +
group(O2s-OsH) + radical(ROOJ)
 HO3(298) HO3(298) [O]OO 49.01
299.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
61.58 82.55 20.74 28.01 34.39 37.42
Thermo group additivity estimation: group(O2s-O2s(Cds-Cd)) + group(O2s-OsOs) +
group(O2s-OsH) + group(Cds-CdsOsH) + group(Cds-CdsHH) + radical(Cds_P)
 S(299) S(299) [CH]=COOO 75.04
300.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-22.80 78.72 21.38 27.83 36.02 39.20
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsH) +
group(Cs-(Cds-O2d)OsHH) + group(Cds-OdCsH) + radical(OCJC=O)
 S(300) S(300) O=C[CH]OO 75.04
301.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
55.81 86.26 22.18 27.59 34.09 37.00
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-CsH) +
group(O2s-OsH) + group(Cs-CsOsOsH) + group(Cs-CsHHH) + radical(ROOJ) +
radical(CCJ2_triplet)
 S(301) S(301) [CH]C(O)O[O] 75.04
302.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
120.64 85.94 22.29 28.85 35.92 38.81
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsOs) +
group(O2s-OsH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + radical(CCsJOO) +
radical(CCJ2_triplet)
 S(302) S(302) [CH][CH]OOO 75.04
303.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
73.46 86.95 22.23 27.72 35.70 38.29
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-CsH) +
group(O2s-OsH) + group(Cs-CsOsOsH) + group(Cs-CsHHH) + radical(CCOJ) +
radical(CCJ2_triplet)
 S(303) S(303) [CH]C([O])OO 75.04
304.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
112.08 76.55 20.00 24.84 31.21 33.86
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsH) + group(Cs-
CsOsHH) + group(Cs-CsHHH) + radical(CCsJOOH) + radical(CCJ2_triplet)
 S(304) S(304) [CH][CH]OO 59.04
305.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
55.68 80.53 17.69 21.91 28.77 31.63
Thermo group additivity estimation: group(O2s-CsH) + group(O2s-CsH) + group(Cs-
CsOsOsH) + group(Cs-CsHHH) + radical(CCOJ) + radical(CCJ2_triplet)
 S(305) S(305) [CH]C([O])O 59.04
306.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-1.53 75.39 22.46 32.47 39.69 43.66
Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(O2s-(Cds-Cd)H)
+ group(Cs-OsHHH) + group(Cds-CdsOsH) + group(Cds-CdsOsH) + radical(C=COJ) +
radical(C=COCJ)
 S(306) S(306) [CH2]OC=C[O] 72.06
307.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
99.61 81.24 22.90 30.59 39.86 43.46
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-O2s(Cds-Cd)) +
group(Cs-OsHHH) + group(Cds-CdsOsH) + group(Cds-CdsHH) + radical(CsJOOC) +
radical(Cds_P)
 S(307) S(307) [CH]=COO[CH2] 72.06
308.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
6.66 81.03 20.10 27.53 38.02 42.81
Thermo group additivity estimation: group(O2s-CsH) + group(O2s-(Cds-Cd)H) +
group(Cs-(Cds-Cds)OsHH) + group(Cds-CdsCsH) + group(Cds-CdsOsH) + radical(CCOJ)
+ radical(C=COJ)
 S(308) S(308) [O]C=CC[O] 72.06
309.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
36.27 74.14 22.74 32.70 40.50 44.01
Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(O2s-CsH) +
group(Cs-OsOsHH) + group(Cds-CdsOsH) + group(Cds-CdsHH) + radical(OCOJ) +
radical(Cds_P)
 S(309) S(309) [CH]=COC[O] 72.06
310.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
112.36 87.53 22.39 28.68 38.51 42.89
Thermo group additivity estimation: group(O2s-CsH) + group(O2s-CsH) + group(Cs-
CsCsOsH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + radical(CC(C)OJ) + radical(CCOJ)
+ radical(CCJ2_triplet)
 S(310) S(310) [CH]C([O])C[O] 72.06
311.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
106.93 83.39 24.10 31.77 40.05 43.29
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsH) + group(Cs-
CsOsHH) + group(Cs-CsHHH) + group(Cs-OsOsHH) + radical(OCOJ) + radical(CCsJOCs)
+ radical(CCJ2_triplet)
 S(311) S(311) [CH][CH]OC[O] 72.06
312.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
106.24 89.59 22.46 28.57 38.11 41.81
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsH) + group(Cs-
CsOsOsH) + group(Cs-CsHHH) + group(Cs-OsHHH) + radical(CCOJ) + radical(CsJOCH3)
+ radical(CCJ2_triplet)
 S(312) S(312) [CH]C([O])O[CH2] 72.06
313.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
158.42 84.61 24.31 31.49 41.13 44.97
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsCs) +
group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cs-OsHHH) + radical(CCsJOOC) +
radical(CsJOOC) + radical(CCJ2_triplet)
 S(313) S(313) [CH][CH]OO[CH2] 72.06
314.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
98.72 71.91 20.70 28.16 39.22 44.00
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsCs) +
group(Cs-CsCsOsH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + ring(12dioxetane) +
radical(CCJ2_triplet)
 S(314) S(314) [CH]C1COO1 72.06
315.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
43.83 70.87 19.64 31.16 40.73 44.60
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsCs) +
group(Cs-CsOsOsH) + group(Cs-CsHHH) + group(Cs-OsOsHH) + ring(Cyclobutane) +
radical(CCJ2_triplet)
 S(315) S(315) [CH]C1OCO1 72.06
316.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-18.88 63.41 16.54 23.68 27.72 30.15
Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(O2s-(Cds-Cd)H)
+ group(Cds-CdsOsH) + group(Cds-CdsOsH) + radical(C=COJ) + radical(C=COJ)
 S(316) S(316) [O]C=C[O] 58.04
317.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
148.18 76.77 17.98 21.29 26.29 28.77
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsH) + group(Cs-
CsOsHH) + group(Cs-CsHHH) + radical(ROOJ) + radical(CCsJOOH) +
radical(CCJ2_triplet)
 S(317) S(317) [CH][CH]O[O] 58.04
318.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
109.43 80.06 15.73 18.51 25.47 27.84
Thermo group additivity estimation: group(O2s-CsH) + group(O2s-CsH) + group(Cs-
CsOsOsH) + group(Cs-CsHHH) + radical(CCOJ) + radical(CCOJ) +
radical(CCJ2_triplet)
 S(318) S(318) [CH]C([O])[O] 58.04
319.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-31.64 72.43 20.03 27.45 35.42 37.67
Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(Cd-Cd(CO)H) +
group(Cds-CdsOsH) + group(Cds-O2d(Cds-Cds)H) + radical(C=COJ)
 S(319) S(319) [O]C=CC=O 71.05
320.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
60.42 80.96 21.44 28.19 35.89 38.68
Thermo group additivity estimation: group(O2s-Cs(Cds-O2d)) + group(Cs-CsOsHH) +
group(Cs-CsHHH) + group(Cds-OdOsH) + radical(CCsJOC(O)H) + radical(CCJ2_triplet)
 S(320) S(320) [CH][CH]OC=O 71.05
321.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
80.00 86.03 19.14 25.77 33.89 37.42
Thermo group additivity estimation: group(O2s-CsH) + group(Cs-(Cds-O2d)CsOsH) +
group(Cs-CsHHH) + group(Cds-OdCsH) + radical(C=OCOJ) + radical(CCJ2_triplet)
 S(321) S(321) [CH]C([O])C=O 71.05
322.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
6.75 87.59 31.66 41.71 47.79 50.03
Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(O2s-OsCs) +
group(O2s-(Cds-Cd)H) + group(O2s-OsH) + group(Cs-OsOsHH) + group(Cds-CdsOsH) +
group(Cds-CdsOsH) + radical(C=COJ) + radical(ROOJ) + radical(OCJO)
 S(322) S(322) [O]C=CO[CH]O[O] 103.05
323.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
107.40 98.33 30.95 38.94 46.21 49.04
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsCs) +
group(O2s-O2s(Cds-Cd)) + group(O2s-OsH) + group(Cs-OsOsHH) + group(Cds-CdsOsH) +
group(Cds-CdsHH) + radical(ROOJ) + radical(OCJO) + radical(Cds_P)
 S(323) S(323) [CH]=COO[CH]O[O] 103.05
324.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
11.81 97.12 27.21 35.22 44.80 48.67
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-CsH) +
group(O2s-(Cds-Cd)H) + group(O2s-OsH) + group(Cs-CsOsOsH) + group(Cds-CdsCsH) +
group(Cds-CdsOsH) + radical(CCOJ) + radical(C=COJ) + radical(ROOJ)
 S(324) S(324) [O]C=CC([O])O[O] 103.05
325.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
45.57 95.76 27.63 34.56 44.81 47.79
Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(O2s-OsCs) +
group(O2s-CsH) + group(O2s-OsH) + group(Cs-OsOsOsH) + group(Cds-CdsOsH) +
group(Cds-CdsHH) + radical(OCOJ) + radical(ROOJ) + radical(Cds_P)
 S(325) S(325) [CH]=COC([O])O[O] 103.05
326.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
4.04 93.48 25.37 37.49 47.71 51.26
Thermo group additivity estimation: group(O2s-O2s(Cds-Cd)) +
group(O2s-O2s(Cds-O2d)) + group(O2s-OsOs) + group(Cds-CdsOsH) + group(Cds-CdsHH)
+ group(Cds-OdOsH) + radical(Cds_P)
 S(326) S(326) [CH]=COOOC=O 103.05
327.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-80.34 89.65 26.05 37.21 49.50 52.98
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-O2s(Cds-O2d)) +
group(Cs-(Cds-O2d)OsHH) + group(Cds-OdCsH) + group(Cds-OdOsH) + radical(OCJC=O)
 S(327) S(327) O=C[CH]OOC=O 103.05
328.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
118.95 104.43 28.69 35.61 45.15 48.61
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-CsH) +
group(O2s-CsH) + group(O2s-OsH) + group(Cs-CsCsOsH) + group(Cs-CsOsOsH) +
group(Cs-CsHHH) + radical(CC(C)OJ) + radical(CCOJ) + radical(ROOJ) +
radical(CCJ2_triplet)
 S(328) S(328) [CH]C([O])C([O])O[O] 103.05
329.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
116.23 105.01 28.98 33.64 44.29 47.09
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-OsCs) +
group(O2s-CsH) + group(O2s-OsH) + group(Cs-CsOsHH) + group(Cs-OsOsOsH) +
group(Cs-CsHHH) + radical(OCOJ) + radical(ROOJ) + radical(CCsJOCs) +
radical(CCJ2_triplet)
 S(329) S(329) [CH][CH]OC([O])O[O] 103.05
330.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
115.37 104.28 30.42 36.82 45.17 48.03
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-OsCs) +
group(O2s-CsH) + group(O2s-OsH) + group(Cs-CsOsOsH) + group(Cs-CsHHH) +
group(Cs-OsOsHH) + radical(CCOJ) + radical(ROOJ) + radical(OCJO) +
radical(CCJ2_triplet)
 S(330) S(330) [CH]C([O])O[CH]O[O] 103.05
331.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
166.20 101.70 32.41 39.70 47.70 50.43
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsCs) +
group(O2s-OsCs) + group(O2s-OsH) + group(Cs-CsOsHH) + group(Cs-CsHHH) +
group(Cs-OsOsHH) + radical(ROOJ) + radical(CCsJOOC) + radical(OCJO) +
radical(CCJ2_triplet)
 S(331) S(331) [CH][CH]OO[CH]O[O] 103.05
332.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
105.32 87.43 26.97 35.20 45.67 49.81
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsCs) +
group(O2s-OsCs) + group(O2s-OsH) + group(Cs-CsCsOsH) + group(Cs-CsOsOsH) +
group(Cs-CsHHH) + ring(12dioxetane) + radical(ROOJ) + radical(CCJ2_triplet)
 S(332) S(332) [CH]C1OOC1O[O] 103.05
333.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
53.13 91.12 24.36 33.13 45.12 48.31
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsCs) +
group(O2s-OsCs) + group(O2s-OsH) + group(Cs-CsOsOsH) + group(Cs-OsOsOsH) +
group(Cs-CsHHH) + ring(Cyclobutane) + radical(ROOJ) + radical(CCJ2_triplet)
 S(333) S(333) [CH]C1OC(O[O])O1 103.05
334.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
63.10 96.86 26.92 38.32 49.24 52.65
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-O2s(Cds-O2d)) +
group(O2s-OsOs) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cds-OdOsH) +
radical(CCsJOO) + radical(CCJ2_triplet)
 S(334) S(334) [CH][CH]OOOC=O 103.05
335.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
15.92 97.87 26.93 37.14 49.29 52.07
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-CsH) +
group(O2s-O2s(Cds-O2d)) + group(Cs-CsOsOsH) + group(Cs-CsHHH) + group(Cds-OdOsH)
+ radical(CCOJ) + radical(CCJ2_triplet)
 S(335) S(335) [CH]C([O])OOC=O 103.05
336.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-17.93 89.74 20.57 26.59 34.11 36.92
Thermo group additivity estimation: group(O2s-(Cds-O2d)(Cds-O2d)) +
group(Cs-(Cds-O2d)HHH) + group(Cds-OdCsOs) + group(Cds-OdOsH) +
radical(CCJ2_triplet)
 S(336) S(336) [CH]C(=O)OC=O 86.05
337.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-18.69 83.56 22.54 29.33 37.38 39.83
Thermo group additivity estimation: group(O2s-(Cds-O2d)H) +
group(Cs-(Cds-O2d)HHH) + group(Cds-O2d(Cds-O2d)Cs) + group(Cds-O2d(Cds-O2d)O2s)
+ radical(CCJ2_triplet)
 S(337) S(337) [CH]C(=O)C(=O)O 86.05
338.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-34.95 76.40 24.53 33.09 38.66 40.89
Thermo group additivity estimation: group(O2s-(Cds-O2d)(Cds-Cd)) +
group(O2s-(Cds-Cd)H) + group(Cds-CdsOsH) + group(Cds-CdsOsH) + group(Cds-OdOsH)
+ radical(C=COJ) + radical((O)CJOC)
 S(338) S(338) [O]C=CO[C]=O 86.05
339.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
42.32 83.05 23.55 32.61 39.83 42.24
Thermo group additivity estimation: group(O2s-O2s(Cds-Cd)) +
group(O2s-O2s(Cds-O2d)) + group(Cds-CdsOsH) + group(Cds-CdsHH) + group(Cds-
OdOsH) + radical(Cds_P) + radical((O)CJOC)
 S(339) S(339) [CH]=COO[C]=O 86.05
340.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-34.80 81.10 22.73 29.32 36.52 38.11
Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(O2s-(Cds-Cd)H)
+ group(Cd-Cd(CO)H) + group(Cds-CdsCsCs) + group(Cds-O2d(Cds-Cds)H) +
radical(C=COJ) + radical(C=COJ)
 S(340) S(340) [O]C([O])=CC=O 86.05
341.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-5.34 79.81 23.23 30.76 36.72 38.68
Thermo group additivity estimation: group(O2s-(Cds-O2d)(Cds-Cd)) +
group(O2s-(Cds-O2d)H) + group(Cds-CdsOsH) + group(Cds-OdOsOs) + group(Cds-CdsHH)
+ radical(OC=OOJ) + radical(Cds_P)
 S(341) S(341) [CH]=COC([O])=O 86.05
342.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
70.70 91.15 20.32 27.11 36.68 39.97
Thermo group additivity estimation: group(O2s-CsH) + group(O2s-(Cds-O2d)H) +
group(Cs-(Cds-O2d)CsOsH) + group(Cs-CsHHH) + group(Cds-OdCsOs) + radical(C=OCOJ)
+ radical(CCOJ) + radical(CCJ2_triplet)
 S(342) S(342) [CH]C([O])C([O])=O 86.05
343.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
62.18 86.74 23.94 30.73 36.96 38.93
Thermo group additivity estimation: group(O2s-Cs(Cds-O2d)) +
group(O2s-(Cds-O2d)H) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cds-OdOsOs) +
radical(OC=OOJ) + radical(CCsJOC(O)) + radical(CCJ2_triplet)
 S(343) S(343) [CH][CH]OC([O])=O 86.05
344.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
67.25 90.12 22.55 28.56 37.27 40.03
Thermo group additivity estimation: group(O2s-Cs(Cds-O2d)) + group(O2s-CsH) +
group(Cs-CsOsOsH) + group(Cs-CsHHH) + group(Cds-OdOsH) + radical(CCOJ) +
radical(CCJ2_triplet) + radical((O)CJOC)
 S(344) S(344) [CH]C([O])O[C]=O 86.05
345.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
101.12 86.42 25.02 33.37 41.38 43.63
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-O2s(Cds-O2d)) +
group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cds-OdOsH) + radical(CCsJOOC) +
radical(CCJ2_triplet) + radical((O)CJOC)
 S(345) S(345) [CH][CH]OO[C]=O 86.05
346.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
33.18 81.81 22.93 33.41 45.76 51.94
Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(Cs-(Cds-
Cds)CsHH) + group(Cs-CsHHH) + group(Cds-CdsCsH) + group(Cds-CdsOsH) +
radical(C=COJ) + radical(RCCJ)
 C4H6O(346) C4H6O(346) [CH2]CC=C[O] 70.09
347.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
70.05 79.21 26.59 37.08 46.93 52.10
Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(Cs-CsOsHH) +
group(Cs-CsHHH) + group(Cds-CdsOsH) + group(Cds-CdsHH) + radical(CJCO) +
radical(Cds_P)
 C4H6O(347) C4H6O(347) [CH]=COC[CH2] 70.09
348.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
140.15 88.74 24.76 33.80 46.09 51.76
Thermo group additivity estimation: group(O2s-CsH) + group(Cs-CsCsOsH) +
group(Cs-CsCsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + radical(CC(C)OJ) +
radical(RCCJ) + radical(CCJ2_triplet)
 C4H6O(348) C4H6O(348) [CH]C([O])C[CH2] 70.09
349.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
140.71 88.46 27.92 36.22 46.34 51.45
Thermo group additivity estimation: group(O2s-CsCs) + group(Cs-CsOsHH) +
group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + radical(CJCO) +
radical(CCsJOCs) + radical(CCJ2_triplet)
 C4H6O(349) C4H6O(349) [CH][CH]OC[CH2] 70.09
350.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
79.28 74.17 21.18 31.79 46.48 56.92
Thermo group additivity estimation: group(O2s-CsCs) + group(Cs-CsCsOsH) +
group(Cs-CsCsHH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + ring(Oxetane) +
radical(CCJ2_triplet)
 C4H6O(350) C4H6O(350) [CH]C1CCO1 70.09
351.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
56.07 79.01 22.98 32.52 42.47 47.64
Thermo group additivity estimation: group(O2s-(Cds-Cd)(Cds-Cd)) + group(Cds-
CdsOsH) + group(Cds-CdsOsH) + group(Cds-CdsHH) + group(Cds-CdsHH) +
radical(Cds_P)
 C4H5O(351) C4H5O(351) [CH]=COC=C 69.08
352.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
10.38 72.77 22.31 32.75 42.90 48.26
Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(Cds-Cds(Cds-
Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsOsH) + group(Cds-CdsHH) +
radical(C=COJ)
 C4H5O(352) C4H5O(352) C=CC=C[O] 69.08
353.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
113.97 78.72 26.94 36.79 44.16 47.98
Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(Cs-CsOsHH) +
group(Cs-CsHHH) + group(Cds-CdsOsH) + group(Cds-CdsHH) + radical(CCsJOC(O)) +
radical(CCJ2_triplet)
 C4H5O(353) C4H5O(353) [CH][CH]OC=C 69.08
354.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
121.14 84.59 22.44 31.47 42.41 47.23
Thermo group additivity estimation: group(O2s-CsH) + group(Cs-(Cds-Cds)CsOsH) +
group(Cs-CsHHH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + radical(CC(C)OJ) +
radical(CCJ2_triplet)
 C4H5O(354) C4H5O(354) [CH]C([O])C=C 69.08
355.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
64.78 79.79 22.09 30.86 44.73 49.89
Thermo group additivity estimation: group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsH) +
group(Cd-Cd(CO)H) + group(Cds-O2d(Cds-Cds)H) + radical(AllylJ2_triplet)
 C4H4O(355) C4H4O(355) [CH]C=CC=O 68.07
356.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
115.16 79.02 22.79 31.18 39.00 43.12
Thermo group additivity estimation: group(O2s-(Cds-Cd)(Cds-Cd)) + group(Cds-
CdsOsH) + group(Cds-CdsOsH) + group(Cds-CdsHH) + group(Cds-CdsHH) +
radical(Cds_P) + radical(Cds_P)
 C4H4O(356) C4H4O(356) [CH]=COC=[CH] 68.07
357.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
180.23 85.98 22.25 30.13 38.95 42.70
Thermo group additivity estimation: group(O2s-CsH) + group(Cs-(Cds-Cds)CsOsH) +
group(Cs-CsHHH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + radical(CC(C)OJ) +
radical(CCJ2_triplet) + radical(Cds_P)
 C4H4O(357) C4H4O(357) [CH]C([O])C=[CH] 68.07
358.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
173.07 78.73 26.91 35.21 41.04 43.29
Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(Cs-CsOsHH) +
group(Cs-CsHHH) + group(Cds-CdsOsH) + group(Cds-CdsHH) + radical(CCsJOC(O)) +
radical(CCJ2_triplet) + radical(Cds_P)
 C4H4O(358) C4H4O(358) [CH][CH]OC=[CH] 68.07
359.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
138.05 90.64 26.39 35.44 44.33 48.03
Thermo group additivity estimation: group(O2s-O2s(Cds-Cd)) + group(O2s-O2s(Cds-
Cd)) + group(Cds-CdsOsH) + group(Cds-CdsOsH) + group(Cds-CdsHH) + group(Cds-
CdsHH) + radical(Cds_P) + radical(Cds_P)
 S(359) S(359) [CH]=COOC=[CH] 84.07
360.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
40.36 83.80 26.13 36.90 45.15 49.52
Thermo group additivity estimation: group(O2s-(Cds-Cd)(Cds-Cd)) +
group(O2s-(Cds-Cd)H) + group(Cds-CdsOsH) + group(Cds-CdsOsH) + group(Cds-CdsOsH)
+ group(Cds-CdsHH) + radical(C=COJ) + radical(Cds_P)
 S(360) S(360) [CH]=COC=C[O] 84.07
361.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-5.32 76.17 25.46 37.13 45.58 50.14
Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(O2s-(Cds-Cd)H)
+ group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsOsH) +
group(Cds-CdsOsH) + radical(C=COJ) + radical(C=COJ)
 S(361) S(361) [O]C=CC=C[O] 84.07
362.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
98.27 83.50 30.42 40.72 47.48 49.50
Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(O2s-(Cds-Cd)H)
+ group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cds-CdsOsH) + group(Cds-CdsOsH) +
radical(C=COJ) + radical(CCsJOC(O)) + radical(CCJ2_triplet)
 S(362) S(362) [CH][CH]OC=C[O] 84.07
363.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
105.43 89.38 25.58 35.86 45.07 49.12
Thermo group additivity estimation: group(O2s-CsH) + group(O2s-(Cds-Cd)H) +
group(Cs-(Cds-Cds)CsOsH) + group(Cs-CsHHH) + group(Cds-CdsCsH) + group(Cds-
CdsOsH) + radical(CC(C)OJ) + radical(C=COJ) + radical(CCJ2_triplet)
 S(363) S(363) [CH]C([O])C=C[O] 84.07
364.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
196.86 94.01 27.81 36.32 45.72 49.50
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-O2s(Cds-Cd)) +
group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cds-CdsOsH) + group(Cds-CdsHH) +
radical(CCsJOOC) + radical(CCJ2_triplet) + radical(Cds_P)
 S(364) S(364) [CH][CH]OOC=[CH] 84.07
365.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
132.94 90.30 27.40 36.63 45.31 48.68
Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(O2s-CsH) +
group(Cs-CsOsOsH) + group(Cs-CsHHH) + group(Cds-CdsOsH) + group(Cds-CdsHH) +
radical(CCOJ) + radical(CCJ2_triplet) + radical(Cds_P)
 S(365) S(365) [CH]C([O])OC=[CH] 84.07
366.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
212.57 93.97 27.70 36.26 45.34 49.30
Thermo group additivity estimation: group(O2s-CsH) + group(O2s-CsH) + group(Cs-
CsCsOsH) + group(Cs-CsCsOsH) + group(Cs-CsHHH) + group(Cs-CsHHH) +
radical(CC(C)OJ) + radical(CC(C)OJ) + radical(CCJ2_triplet) +
radical(CCJ2_triplet)
 S(366) S(366) [CH]C([O])C([CH])[O] 84.07
367.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
203.60 99.54 28.73 35.77 44.69 48.04
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsH) + group(Cs-
CsOsOsH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + radical(CCOJ)
+ radical(CCsJOCs) + radical(CCJ2_triplet) + radical(CCJ2_triplet)
 S(367) S(367) [CH][CH]OC([CH])[O] 84.07
368.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
255.67 97.38 29.27 37.06 47.21 50.90
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsCs) +
group(Cs-CsOsHH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) +
radical(CCsJOOC) + radical(CCsJOOC) + radical(CCJ2_triplet) +
radical(CCJ2_triplet)
 S(368) S(368) [CH][CH]OO[CH][CH] 84.07
369.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
197.82 79.50 25.28 34.13 45.36 50.01
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsCs) +
group(Cs-CsCsOsH) + group(Cs-CsCsOsH) + group(Cs-CsHHH) + group(Cs-CsHHH) +
ring(12dioxetane) + radical(CCJ2_triplet) + radical(CCJ2_triplet)
 S(369) S(369) [CH]C1OOC1[CH] 84.07
370.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
140.86 82.18 23.56 33.86 45.81 49.50
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsCs) +
group(Cs-CsOsOsH) + group(Cs-CsOsOsH) + group(Cs-CsHHH) + group(Cs-CsHHH) +
ring(Cyclobutane) + radical(CCJ2_triplet) + radical(CCJ2_triplet)
 S(370) S(370) [CH]C1OC([CH])O1 84.07
371.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
104.81 34.25 4.97 4.97 4.97 4.97
Thermo library: primaryThermoLibrary
 O(S)(371) O(S)(371) O 16.00
372.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
97.14 62.11 11.02 14.33 17.01 18.81
Thermo group additivity estimation: group(O2s-(Cds-Cd)(Cds-Cd)) + group(Cds-
CdsOsH) + group(Cds-CdsOsH) + ring(Cyclopropene) + radical(C=CJO)
 C2HO(372) C2HO(372) [C]1=CO1 41.03
373.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
130.07 37.14 12.78 15.65 19.08 19.33
Thermo group additivity estimation: group(O2s-CsCs) + group(Cs-CsCsCsCs) +
group(CsJ2_singlet-CsH) + ring(Cyclopropene)
 C2H2O(373) C2H2O(373) [C-]1=[O+]C1 42.04
374.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
30.84 59.33 13.58 18.68 25.17 31.92
Thermo group additivity estimation: group(O2s-CsCs) + group(Cs-CsOsHH) +
group(Cs-CsOsHH) + ring(Ethylene_oxide) + radical(CCsJO)
 C2H3O(374) C2H3O(374) [CH]1CO1 43.04
375.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
37.43 74.86 19.94 25.46 31.88 37.59
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-OsCs) +
group(O2s-OsH) + group(Cs-CsOsOsH) + group(Cs-CsOsHH) + ring(Ethylene_oxide) +
radical(ROOJ) + radical(CCsJO)
 S(375) S(375) [O]OC1[CH]O1 74.04
376.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
22.83 66.12 19.00 27.30 37.72 46.30
Thermo group additivity estimation: group(O2s-CsCs) + group(Cs-CsCsOsH) +
group(Cs-CsOsHH) + group(Cs-CsHHH) + ring(Ethylene_oxide) + radical(CCsJO)
 C3H5O(376) C3H5O(376) CC1[CH]O1 57.07
377.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-6.55 73.92 19.63 25.84 34.90 42.04
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-OsCs) +
group(O2s-OsH) + group(Cs-CsOsOsH) + group(Cs-CsOsHH) + ring(Ethylene_oxide) +
radical(ROOJ)
 S(377) S(377) [O]OC1CO1 75.04
378.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
1.33 74.64 22.01 28.95 36.93 42.61
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-OsCs) +
group(O2s-OsH) + group(Cs-CsOsOsH) + group(Cs-CsOsHH) + ring(Ethylene_oxide) +
radical(CCsJO)
 S(378) S(378) OOC1[CH]O1 75.04
379.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
62.22 91.46 25.54 35.52 47.09 52.06
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-O2s(Cds-Cd)) +
group(O2s-OsOs) + group(Cs-OsHHH) + group(Cds-CdsOsH) + group(Cds-CdsHH) +
radical(Cds_P)
 S(379) S(379) [CH]=COOOC 89.07
380.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
1.98 83.54 26.76 36.54 49.53 57.33
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-OsCs) +
group(O2s-OsCs) + group(Cs-CsOsOsH) + group(Cs-CsOsHH) + group(Cs-OsHHH) +
ring(Ethylene_oxide) + radical(CCsJO)
 S(380) S(380) COOC1[CH]O1 89.07
381.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-16.45 68.22 17.57 23.04 30.10 35.86
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsH) + group(Cs-
CsOsOsH) + group(Cs-CsOsHH) + ring(Ethylene_oxide) + radical(CCsJO)
 S(381) S(381) OC1[CH]O1 59.04
382.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
39.11 77.75 21.37 28.38 38.94 46.92
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsH) + group(Cs-
CsCsOsH) + group(Cs-CsOsHH) + group(Cs-CsOsHH) + ring(Ethylene_oxide) +
radical(CCOJ) + radical(CCsJO)
 S(382) S(382) [O]CC1[CH]O1 72.06
383.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
34.11 77.28 22.26 29.77 39.37 46.11
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsCs) +
group(Cs-CsOsOsH) + group(Cs-CsOsHH) + group(Cs-OsHHH) + ring(Ethylene_oxide) +
radical(CCsJO) + radical(CsJOCH3)
 S(383) S(383) [CH2]OC1[CH]O1 72.06
384.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
37.30 69.13 15.47 19.81 26.59 32.20
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsH) + group(Cs-
CsOsOsH) + group(Cs-CsOsHH) + ring(Ethylene_oxide) + radical(CCOJ) +
radical(CCsJO)
 S(384) S(384) [O]C1[CH]O1 58.04
385.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
3.54 74.00 18.40 26.59 35.30 42.31
Thermo group additivity estimation: group(O2s-CsCs) + group(Cs-(Cds-O2d)CsOsH) +
group(Cs-CsOsHH) + group(Cds-OdCsH) + ring(Ethylene_oxide) + radical(CCsJO)
 S(385) S(385) O=CC1[CH]O1 71.05
386.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
45.70 94.65 27.64 35.39 45.53 52.66
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-OsCs) +
group(O2s-CsH) + group(O2s-OsH) + group(Cs-CsCsOsH) + group(Cs-CsOsOsH) +
group(Cs-CsOsHH) + ring(Ethylene_oxide) + radical(CCOJ) + radical(ROOJ) +
radical(CCsJO)
 S(386) S(386) [O]OC([O])C1[CH]O1 103.05
387.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
43.24 91.97 30.10 38.20 46.14 52.49
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsCs) +
group(O2s-OsCs) + group(O2s-OsH) + group(Cs-CsOsOsH) + group(Cs-CsOsHH) +
group(Cs-OsOsHH) + ring(Ethylene_oxide) + radical(ROOJ) + radical(CCsJO) +
radical(OCJO)
 S(387) S(387) [O]O[CH]OC1[CH]O1 103.05
388.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-56.21 85.56 26.52 38.64 50.02 56.58
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-OsCs) +
group(O2s-O2s(Cds-O2d)) + group(Cs-CsOsOsH) + group(Cs-CsOsHH) + group(Cds-
OdOsH) + ring(Ethylene_oxide) + radical(CCsJO)
 S(388) S(388) O=COOC1[CH]O1 103.05
389.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-26.44 75.66 22.76 29.82 37.21 39.25
Thermo group additivity estimation: group(O2s-(Cds-Cd)(Cds-Cd)) +
group(O2s-(Cds-O2d)(Cds-Cd)) + group(Cds-CdsCsCs) + group(Cds-CdsOsH) +
group(Cds-OdOsH) + ring(Cyclopropene)
 S(389) S(389) O=COC1=CO1 86.05
390.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-28.56 79.66 22.56 28.72 34.85 37.19
Thermo group additivity estimation: group(O2s-(Cds-Cd)(Cds-Cd)) +
group(O2s-(Cds-O2d)H) + group(Cds-Cds(Cds-O2d)O2s) + group(Cds-CdsOsH) +
group(Cds-O2d(Cds-Cds)O2s) + ring(Cyclopropene)
 S(390) S(390) O=C(O)C1=CO1 86.05
391.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-5.76 79.12 19.66 27.85 38.09 44.87
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-(Cds-O2d)H) +
group(Cs-(Cds-O2d)CsOsH) + group(Cs-CsOsHH) + group(Cds-OdCsOs) +
ring(Ethylene_oxide) + radical(CCOJ) + radical(CCsJO)
 S(391) S(391) [O]C(=O)C1[CH]O1 86.05
392.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-4.88 77.81 22.36 29.75 38.55 44.32
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-Cs(Cds-O2d)) +
group(Cs-CsOsOsH) + group(Cs-CsOsHH) + group(Cds-OdOsH) + ring(Ethylene_oxide) +
radical(CCsJO) + radical((O)CJOC)
 S(392) S(392) O=[C]OC1[CH]O1 86.05
393.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
17.90 75.54 24.46 35.55 50.05 60.54
Thermo group additivity estimation: group(O2s-CsCs) + group(Cs-CsCsOsH) +
group(Cs-CsCsHH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + ring(Ethylene_oxide) +
radical(CCsJO)
 C4H7O(393) C4H7O(393) CCC1[CH]O1 71.10
394.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
66.90 78.96 23.69 33.66 46.35 55.87
Thermo group additivity estimation: group(O2s-CsCs) + group(Cs-CsCsOsH) +
group(Cs-CsCsHH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + ring(Ethylene_oxide) +
radical(CCsJO) + radical(RCCJ)
 C4H6O(394) C4H6O(394) [CH2]CC1[CH]O1 70.09
395.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
47.88 74.82 21.37 31.32 42.72 51.32
Thermo group additivity estimation: group(O2s-CsCs) + group(Cs-(Cds-Cds)CsOsH) +
group(Cs-CsOsHH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + ring(Ethylene_oxide) +
radical(CCsJO)
 C4H5O(395) C4H5O(395) C=CC1[CH]O1 69.08
396.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
106.98 76.21 21.19 29.98 39.27 46.79
Thermo group additivity estimation: group(O2s-CsCs) + group(Cs-(Cds-Cds)CsOsH) +
group(Cs-CsOsHH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + ring(Ethylene_oxide) +
radical(CCsJO) + radical(Cds_P)
 C4H4O(396) C4H4O(396) [CH]=CC1[CH]O1 68.07
397.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
32.18 79.60 24.52 35.69 45.41 53.20
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-(Cds-Cd)H) +
group(Cs-(Cds-Cds)CsOsH) + group(Cs-CsOsHH) + group(Cds-CdsCsH) + group(Cds-
CdsOsH) + ring(Ethylene_oxide) + radical(C=COJ) + radical(CCsJO)
 S(397) S(397) [O]C=CC1[CH]O1 84.07
398.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
60.81 77.98 27.06 38.11 46.24 53.18
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-Cs(Cds-Cd)) +
group(Cs-CsOsOsH) + group(Cs-CsOsHH) + group(Cds-CdsOsH) + group(Cds-CdsHH) +
ring(Ethylene_oxide) + radical(CCsJO) + radical(Cds_P)
 S(398) S(398) [CH]=COC1[CH]O1 84.07
399.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
139.32 85.57 26.78 35.81 45.94 53.23
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsH) + group(Cs-
CsCsOsH) + group(Cs-CsCsOsH) + group(Cs-CsOsHH) + group(Cs-CsHHH) +
ring(Ethylene_oxide) + radical(CC(C)OJ) + radical(CCsJO) + radical(CCJ2_triplet)
 S(399) S(399) [CH]C([O])C1[CH]O1 84.07
400.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
131.47 87.23 28.44 37.07 45.76 52.46
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsCs) +
group(Cs-CsOsOsH) + group(Cs-CsOsHH) + group(Cs-CsOsHH) + group(Cs-CsHHH) +
ring(Ethylene_oxide) + radical(CCsJO) + radical(CCsJOCs) + radical(CCJ2_triplet)
 S(400) S(400) [CH][CH]OC1[CH]O1 84.07
401.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
66.07 74.41 25.92 35.34 46.58 57.01
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsCs) +
group(Cs-CsCsOsH) + group(Cs-CsCsOsH) + group(Cs-CsOsHH) + group(Cs-CsOsHH) +
ring(Ethylene_oxide) + ring(Ethylene_oxide) + radical(CCsJO) + radical(CCsJO)
 S(401) S(401) [CH]1OC1C1[CH]O1 84.07
402.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
68.18 64.45 11.71 14.58 19.85 21.92
Thermo group additivity estimation: group(Cds-OdCsH) + group(CsJ2_singlet-CsH)
 C2H2O(402) C2H2O(402) [CH]C=O 42.04
403.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
20.55 65.60 14.34 19.19 23.72 26.84
Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(Cds-CdsOsH) +
group(Cds-CdsHH) + radical(C=CJO)
 C2H3O(403) C2H3O(403) C=[C]O 43.04
405.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
95.80 87.76 17.41 22.21 28.31 31.54
Thermo group additivity estimation: group(O2s-O2s(Cds-Cd)) + group(O2s-OsOs) +
group(O2s-OsH) + group(Cds-CdsOsH) + group(Cds-CdsHH) + radical(ROOJ) +
radical(C=CJO)
 S(405) S(405) C=[C]OO[O] 74.04
406.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
17.07 80.01 18.82 23.64 30.06 32.84
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsH) +
group(Cs-(Cds-O2d)OsHH) + group(Cds-OdCsH) + radical(ROOJ) + radical(CsCJ=O)
 S(406) S(406) [O]OC[C]=O 74.04
408.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
25.64 72.91 18.97 26.65 36.13 41.18
Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(Cs-OsHHH) +
group(Cds-CdsOsH) + group(Cds-CdsHH) + radical(C=CJO)
 C3H5O(408) C3H5O(408) C=[C]OC 57.07
409.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-6.59 74.61 18.40 24.69 35.03 40.29
Thermo group additivity estimation: group(Cs-(Cds-O2d)CsHH) + group(Cs-CsHHH) +
group(Cds-OdCsH) + radical(CCCJ=O)
 C3H5O(409) C3H5O(409) CC[C]=O 57.07
410.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-13.17 70.69 18.69 25.88 35.69 41.11
Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(Cs-(Cds-
Cds)HHH) + group(Cds-CdsCsOs) + group(Cds-CdsHH) + radical(C=C(C)OJ)
 C3H5O(410) C3H5O(410) C=C(C)[O] 57.07
411.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-19.83 78.89 19.64 25.59 33.75 37.46
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsH) +
group(Cs-(Cds-O2d)OsHH) + group(Cds-OdCsH) + radical(ROOJ)
 S(411) S(411) [O]OCC=O 75.04
412.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-6.92 78.49 21.79 26.91 32.88 36.15
Thermo group additivity estimation: group(O2s-O2s(Cds-Cd)) + group(O2s-(Cds-
Cd)H) + group(O2s-OsH) + group(Cds-CdsCsCs) + group(Cds-CdsHH) + radical(ROOJ)
 S(412) S(412) C=C(O)O[O] 75.04
414.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
59.70 87.54 19.41 25.77 33.21 36.63
Thermo group additivity estimation: group(O2s-O2s(Cds-Cd)) + group(O2s-OsOs) +
group(O2s-OsH) + group(Cds-CdsOsH) + group(Cds-CdsHH) + radical(C=CJO)
 S(414) S(414) C=[C]OOO 75.04
415.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-19.03 79.79 20.82 27.19 35.03 37.88
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsH) +
group(Cs-(Cds-O2d)OsHH) + group(Cds-OdCsH) + radical(CsCJ=O)
 S(415) S(415) O=[C]COO 75.04
417.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
60.34 96.45 24.20 33.29 45.96 51.25
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-O2s(Cds-Cd)) +
group(O2s-OsOs) + group(Cs-OsHHH) + group(Cds-CdsOsH) + group(Cds-CdsHH) +
radical(C=CJO)
 S(417) S(417) C=[C]OOOC 89.07
418.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-18.38 88.70 25.56 34.79 47.60 52.57
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsCs) +
group(Cs-(Cds-O2d)OsHH) + group(Cs-OsHHH) + group(Cds-OdCsH) + radical(CsCJ=O)
 S(418) S(418) COOC[C]=O 89.07
419.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-51.52 88.09 24.78 35.82 49.59 54.92
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-O2s(Cds-O2d)) +
group(Cs-(Cds-O2d)HHH) + group(Cs-OsHHH) + group(Cds-OdCsOs) + radical(CJCO)
 S(419) S(419) [CH2]C(=O)OOC 89.07
420.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-36.81 73.38 16.32 21.31 28.15 31.22
Thermo group additivity estimation: group(O2s-CsH) + group(Cs-(Cds-O2d)OsHH) +
group(Cds-OdCsH) + radical(CsCJ=O)
 S(420) S(420) O=[C]CO 59.04
421.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-52.13 72.19 15.75 21.38 29.41 32.87
Thermo group additivity estimation: group(O2s-(Cds-O2d)H) +
group(Cs-(Cds-O2d)HHH) + group(Cds-OdCsOs) + radical(CJCO)
 S(421) S(421) [CH2]C(=O)O 59.04
422.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
4.54 83.13 20.20 26.43 36.55 41.73
Thermo group additivity estimation: group(O2s-CsH) + group(O2s-(Cds-Cd)H) +
group(Cs-(Cds-Cds)OsHH) + group(Cds-CdsCsOs) + group(Cds-CdsHH) + radical(CCOJ)
+ radical(C=C(C)OJ)
 S(422) S(422) C=C([O])C[O] 72.06
423.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
34.39 79.13 21.41 30.46 39.30 43.22
Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(O2s-CsH) +
group(Cs-OsOsHH) + group(Cds-CdsOsH) + group(Cds-CdsHH) + radical(OCOJ) +
radical(C=CJO)
 S(423) S(423) C=[C]OC[O] 72.06
424.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
9.68 86.25 20.77 25.87 36.16 40.96
Thermo group additivity estimation: group(O2s-CsH) + group(Cs-(Cds-O2d)CsHH) +
group(Cs-CsOsHH) + group(Cds-OdCsH) + radical(CCOJ) + radical(CCCJ=O)
 S(424) S(424) [O]CC[C]=O 72.06
425.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
1.05 82.00 20.87 28.26 38.61 42.57
Thermo group additivity estimation: group(O2s-Cs(Cds-O2d)) +
group(Cs-(Cds-O2d)HHH) + group(Cs-OsHHH) + group(Cds-OdCsOs) + radical(CJCO) +
radical(CsJOC(O)C)
 S(425) S(425) [CH2]OC([CH2])=O 72.06
426.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
97.73 86.24 21.50 28.49 38.45 42.76
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-O2s(Cds-Cd)) +
group(Cs-OsHHH) + group(Cds-CdsOsH) + group(Cds-CdsHH) + radical(CsJOOC) +
radical(C=CJO)
 S(426) S(426) [CH2]OO[C]=C 72.06
427.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
13.58 83.07 20.31 27.25 37.05 41.38
Thermo group additivity estimation: group(O2s-CsCs) + group(Cs-(Cds-O2d)OsHH) +
group(Cs-OsHHH) + group(Cds-OdCsH) + radical(CsJOCC) + radical(CsCJ=O)
 S(427) S(427) [CH2]OC[C]=O 72.06
428.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-67.84 70.35 15.46 24.67 38.24 46.79
Thermo group additivity estimation: group(O2s-Cs(Cds-O2d)) +
group(Cs-(Cds-O2d)CsHH) + group(Cs-CsOsHH) + group(Cds-OdCsOs) + ring(Beta-
Propiolactone)
 S(428) S(428) O=C1CCO1 72.06
429.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-38.43 67.49 17.30 26.86 38.78 43.56
Thermo group additivity estimation: group(O2s-CsCs) + group(Cs-(Cds-O2d)OsHH) +
group(Cs-(Cds-O2d)OsHH) + group(Cds-OdCsCs) + ring(Cyclobutane)
 S(429) S(429) O=C1COC1 72.06
430.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
49.68 77.15 22.69 29.92 39.60 43.50
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsCt) +
group(Cs-OsHHH) + group(Ct-CtOs) + group(Ct-CtH)
 S(430) S(430) C#COOC 72.06
431.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-26.90 68.36 24.62 35.11 40.07 42.98
Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(O2s-CsH) +
group(Cs-OsOsHH) + group(Ct-CtOs) + group(Ct-CtH)
 S(431) S(431) C#COCO 72.06
432.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-73.71 72.26 17.15 23.26 31.83 35.87
Thermo group additivity estimation: group(O2s-CsH) + group(Cs-(Cds-O2d)OsHH) +
group(Cds-OdCsH)
 S(432) S(432) O=CCO 60.05
433.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
86.95 78.36 15.02 18.18 23.58 26.60
Thermo group additivity estimation: group(O2s-O2s(Cds-Cd)) + group(O2s-OsH) +
group(Cds-CdsOsH) + group(Cds-CdsHH) + radical(ROOJ) + radical(C=CJO)
 S(433) S(433) C=[C]O[O] 58.04
436.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-9.16 79.02 19.33 25.93 34.66 37.72
Thermo group additivity estimation: group(O2s-(Cds-O2d)(Cds-Cd)) + group(Cds-
CdsOsH) + group(Cds-CdsHH) + group(Cds-OdOsH) + radical(C=CJO)
 S(436) S(436) C=[C]OC=O 71.05
437.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-22.80 79.31 20.33 25.44 33.01 36.60
Thermo group additivity estimation: group(Cs-(Cds-O2d)(Cds-O2d)HH) + group(Cds-
OdCsH) + group(Cds-OdCsH) + radical(C=OCCJ=O)
 S(437) S(437) O=[C]CC=O 71.05
438.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-13.79 79.23 19.62 25.84 34.33 37.66
Thermo group additivity estimation: group(Cs-(Cds-O2d)HHH) +
group(Cds-O2d(Cds-O2d)Cs) + group(Cds-O2d(Cds-O2d)H) + radical(CJCC=O)
 S(438) S(438) [CH2]C(=O)C=O 71.05
439.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
9.70 99.22 27.33 34.01 43.49 47.50
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-CsH) +
group(O2s-(Cds-Cd)H) + group(O2s-OsH) + group(Cs-CsOsOsH) + group(Cds-CdsCsOs) +
group(Cds-CdsHH) + radical(CCOJ) + radical(C=C(C)OJ) + radical(ROOJ)
 S(439) S(439) C=C([O])C([O])O[O] 103.05
440.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
43.69 100.75 26.30 32.32 43.61 46.99
Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(O2s-OsCs) +
group(O2s-CsH) + group(O2s-OsH) + group(Cs-OsOsOsH) + group(Cds-CdsOsH) +
group(Cds-CdsHH) + radical(OCOJ) + radical(ROOJ) + radical(C=CJO)
 S(440) S(440) C=[C]OC([O])O[O] 103.05
441.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
16.28 103.14 27.07 32.80 42.79 46.68
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-CsH) +
group(O2s-OsH) + group(Cs-CsOsOsH) + group(Cs-(Cds-O2d)CsHH) + group(Cds-OdCsH)
+ radical(CCOJ) + radical(ROOJ) + radical(CCCJ=O)
 S(441) S(441) [O]OC([O])C[C]=O 103.05
442.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
6.70 97.64 27.70 35.47 44.82 48.82
Thermo group additivity estimation: group(O2s-Cs(Cds-O2d)) + group(O2s-OsCs) +
group(O2s-OsH) + group(Cs-OsOsHH) + group(Cs-(Cds-O2d)HHH) + group(Cds-OdCsOs) +
radical(ROOJ) + radical(OCJO) + radical(CJCO)
 S(442) S(442) [CH2]C(=O)O[CH]O[O] 103.05
443.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
105.52 103.33 29.62 36.69 45.02 48.23
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsCs) +
group(O2s-O2s(Cds-Cd)) + group(O2s-OsH) + group(Cs-OsOsHH) + group(Cds-CdsOsH) +
group(Cds-CdsHH) + radical(ROOJ) + radical(OCJO) + radical(C=CJO)
 S(443) S(443) C=[C]OO[CH]O[O] 103.05
444.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
22.88 97.13 29.03 36.27 44.46 47.66
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-OsCs) +
group(O2s-OsH) + group(Cs-(Cds-O2d)OsHH) + group(Cs-OsOsHH) + group(Cds-OdCsH) +
radical(ROOJ) + radical(OCJO) + radical(CsCJ=O)
 S(444) S(444) [O]O[CH]OC[C]=O 103.05
445.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-61.25 85.88 21.76 31.60 44.88 52.51
Thermo group additivity estimation: group(O2s-Cs(Cds-O2d)) + group(O2s-OsCs) +
group(O2s-OsH) + group(Cs-CsOsOsH) + group(Cs-(Cds-O2d)CsHH) + group(Cds-OdCsOs)
+ ring(Beta-Propiolactone) + radical(ROOJ)
 S(445) S(445) [O]OC1CC(=O)O1 103.05
446.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-35.30 85.85 23.24 33.00 45.15 49.18
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-OsCs) +
group(O2s-OsH) + group(Cs-CsOsOsH) + group(Cs-(Cds-O2d)OsHH) + group(Cds-OdCsCs)
+ ring(Cyclobutane) + radical(ROOJ)
 S(446) S(446) [O]OC1OCC1=O 103.05
447.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
2.16 98.47 24.03 35.26 46.52 50.47
Thermo group additivity estimation: group(O2s-O2s(Cds-Cd)) +
group(O2s-O2s(Cds-O2d)) + group(O2s-OsOs) + group(Cds-CdsOsH) + group(Cds-CdsHH)
+ group(Cds-OdOsH) + radical(C=CJO)
 S(447) S(447) C=[C]OOOC=O 103.05
448.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-76.57 90.72 25.49 36.59 48.45 51.69
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-O2s(Cds-O2d)) +
group(Cs-(Cds-O2d)OsHH) + group(Cds-OdCsH) + group(Cds-OdOsH) + radical(CsCJ=O)
 S(448) S(448) O=[C]COOC=O 103.05
449.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-109.70 90.11 24.60 37.79 50.19 54.12
Thermo group additivity estimation: group(O2s-O2s(Cds-O2d)) +
group(O2s-O2s(Cds-O2d)) + group(Cs-(Cds-O2d)HHH) + group(Cds-OdCsOs) +
group(Cds-OdOsH) + radical(CJCO)
 S(449) S(449) [CH2]C(=O)OOC=O 103.05
450.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
58.19 89.82 30.49 40.37 48.21 50.52
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsCs) +
group(O2s-OsCt) + group(O2s-OsH) + group(Cs-OsOsHH) + group(Ct-CtOs) + group(Ct-
CtH) + radical(ROOJ)
 S(450) S(450) C#COOCO[O] 103.05
451.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-17.60 89.98 29.51 37.00 44.38 46.77
Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(O2s-OsCs) +
group(O2s-CsH) + group(O2s-OsH) + group(Cs-OsOsOsH) + group(Ct-CtOs) + group(Ct-
CtH) + radical(ROOJ)
 S(451) S(451) C#COC(O)O[O] 103.05
452.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-72.56 77.00 22.31 29.52 36.76 39.14
Thermo group additivity estimation: group(O2s-(Cds-O2d)(Cds-Cd)) +
missing(O2d-Cdd) + group(Cds-(Cdd-O2d)OsH) + group(Cds-OdOsH) + missing(Cdd-
CdO2d)
 S(452) S(452) O=C=COC=O 86.05
453.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-75.79 85.16 20.86 25.72 33.16 35.86
Thermo group additivity estimation: group(O2s-(Cds-O2d)H) + missing(O2d-Cdd) +
group(Cds-(Cdd-O2d)CsH) + group(Cds-O2d(Cds-Cds)O2s) + missing(Cdd-CdO2d)
 S(453) S(453) O=C=CC(=O)O 86.05
454.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-12.62 87.46 22.82 28.60 35.45 37.41
Thermo group additivity estimation: group(O2s-(Cds-O2d)H) +
group(Cs-(Cds-O2d)HHH) + group(Cds-O2d(Cds-O2d)Cs) + group(Cds-O2d(Cds-O2d)O2s)
+ radical(C=OC=OOJ) + radical(CJCC=O)
 S(454) S(454) [CH2]C(=O)C([O])=O 86.05
455.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-7.22 84.80 21.89 28.53 35.57 37.87
Thermo group additivity estimation: group(O2s-(Cds-O2d)(Cds-Cd)) +
group(O2s-(Cds-O2d)H) + group(Cds-CdsOsH) + group(Cds-OdOsOs) + group(Cds-CdsHH)
+ radical(OC=OOJ) + radical(C=CJO)
 S(455) S(455) C=[C]OC([O])=O 86.05
456.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-32.10 84.43 21.58 26.70 35.80 39.16
Thermo group additivity estimation: group(O2s-(Cds-O2d)H) +
group(Cs-(Cds-O2d)(Cds-O2d)HH) + group(Cds-OdCsOs) + group(Cds-OdCsH) +
radical(CCOJ) + radical(C=OCCJ=O)
 S(456) S(456) [O]C(=O)C[C]=O 86.05
457.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-27.22 90.17 22.16 27.42 33.91 36.62
Thermo group additivity estimation: group(O2s-(Cds-O2d)(Cds-O2d)) +
group(Cs-(Cds-O2d)HHH) + group(Cds-OdCsOs) + group(Cds-OdOsH) + radical(CJCO) +
radical((O)CJOC)
 S(457) S(457) [CH2]C(=O)O[C]=O 86.05
458.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
40.44 88.04 22.22 30.37 38.65 41.45
Thermo group additivity estimation: group(O2s-O2s(Cds-Cd)) +
group(O2s-O2s(Cds-O2d)) + group(Cds-CdsOsH) + group(Cds-CdsHH) + group(Cds-
OdOsH) + radical(C=CJO) + radical((O)CJOC)
 S(458) S(458) C=[C]OO[C]=O 86.05
459.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-24.99 84.55 21.10 27.78 35.41 37.87
Thermo group additivity estimation: group(O2s-Cs(Cds-O2d)) +
group(Cs-(Cds-O2d)OsHH) + group(Cds-OdCsH) + group(Cds-OdOsH) + radical(CsCJ=O)
+ radical((O)CJOCC)
 S(459) S(459) O=[C]CO[C]=O 86.05
460.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-8.51 79.17 22.57 31.77 40.39 42.62
Thermo group additivity estimation: group(O2s-O2s(Cds-O2d)) + group(O2s-OsCt) +
group(Cds-OdOsH) + group(Ct-CtOs) + group(Ct-CtH)
 S(460) S(460) C#COOC=O 86.05
461.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-68.02 74.98 23.13 31.64 38.84 40.35
Thermo group additivity estimation: group(O2s-(Cds-Cd)(Cds-Cd)) +
group(O2s-(Cds-O2d)H) + group(Cds-OdOsOs) + group(Ct-CtOs) + group(Ct-CtH)
 S(461) S(461) C#COC(=O)O 86.05
462.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
17.50 81.94 25.07 35.80 49.13 55.89
Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(Cs-CsOsHH) +
group(Cs-CsHHH) + group(Cds-CdsOsH) + group(Cds-CdsHH) + radical(C=CJO)
 C4H7O(462) C4H7O(462) C=[C]OCC 71.10
463.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-11.52 84.03 23.84 32.98 47.33 54.53
Thermo group additivity estimation: group(Cs-CsCsHH) + group(Cs-(Cds-O2d)CsHH) +
group(Cs-CsHHH) + group(Cds-OdCsH) + radical(CCCJ=O)
 C4H7O(463) C4H7O(463) CCC[C]=O 71.10
464.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-17.93 80.49 23.80 34.16 48.12 55.47
Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(Cs-(Cds-
Cds)CsHH) + group(Cs-CsHHH) + group(Cds-CdsCsOs) + group(Cds-CdsHH) +
radical(C=C(C)OJ)
 C4H7O(464) C4H7O(464) C=C([O])CC 71.10
465.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
31.07 83.91 23.03 32.26 44.41 50.81
Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(Cs-(Cds-
Cds)CsHH) + group(Cs-CsHHH) + group(Cds-CdsCsOs) + group(Cds-CdsHH) +
radical(C=C(C)OJ) + radical(RCCJ)
 C4H6O(465) C4H6O(465) [CH2]CC(=C)[O] 70.09
466.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
68.17 84.20 25.25 34.84 45.73 51.31
Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(Cs-CsOsHH) +
group(Cs-CsHHH) + group(Cds-CdsOsH) + group(Cds-CdsHH) + radical(CJCO) +
radical(C=CJO)
 C4H6O(466) C4H6O(466) [CH2]CO[C]=C 70.09
467.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
37.48 87.45 23.10 31.09 43.57 49.92
Thermo group additivity estimation: group(Cs-CsCsHH) + group(Cs-(Cds-O2d)CsHH) +
group(Cs-CsHHH) + group(Cds-OdCsH) + radical(RCCJ) + radical(CCCJ=O)
 C4H6O(467) C4H6O(467) [CH2]CC[C]=O 70.09
468.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-24.27 71.92 18.20 28.62 44.87 52.40
Thermo group additivity estimation: group(Cs-CsCsHH) + group(Cs-(Cds-O2d)CsHH) +
group(Cs-(Cds-O2d)CsHH) + group(Cds-OdCsCs) + ring(Cyclobutanone)
 C4H6O(468) C4H6O(468) O=C1CCC1 70.09
469.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
10.32 71.35 25.57 35.82 46.82 52.09
Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(Cs-CsOsHH) +
group(Cs-CsHHH) + group(Ct-CtOs) + group(Ct-CtH)
 C4H6O(469) C4H6O(469) C#COCC 70.09
470.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
54.19 84.00 21.64 30.29 41.27 46.85
Thermo group additivity estimation: group(O2s-(Cds-Cd)(Cds-Cd)) + group(Cds-
CdsOsH) + group(Cds-CdsOsH) + group(Cds-CdsHH) + group(Cds-CdsHH) +
radical(C=CJO)
 C4H5O(470) C4H5O(470) C=[C]OC=C 69.08
471.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
19.80 78.64 20.02 28.94 41.23 45.04
Thermo group additivity estimation: group(Cs-(Cds-O2d)(Cds-Cds)HH) + group(Cds-
CdsCsH) + group(Cds-OdCsH) + group(Cds-CdsHH) + radical(CCCJ=O)
 C4H5O(471) C4H5O(471) C=CC[C]=O 69.08
472.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
8.54 74.37 22.84 31.60 41.65 47.30
Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(Cds-Cds(Cds-
Cds)O2s) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsHH) + group(Cds-CdsHH) +
radical(C=C(C)OJ)
 C4H5O(472) C4H5O(472) C=CC(=C)[O] 69.08
473.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
67.64 75.76 22.74 30.12 38.40 42.68
Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(Cds-Cds(Cds-
Cds)O2s) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsHH) + group(Cds-CdsHH) +
radical(C=C(C)OJ) + radical(Cds_P)
 C4H4O(473) C4H4O(473) [CH]=CC(=C)[O] 68.07
474.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
113.29 85.39 21.46 28.95 37.81 42.32
Thermo group additivity estimation: group(O2s-(Cds-Cd)(Cds-Cd)) + group(Cds-
CdsOsH) + group(Cds-CdsOsH) + group(Cds-CdsHH) + group(Cds-CdsHH) +
radical(C=CJO) + radical(Cds_P)
 C4H4O(474) C4H4O(474) [CH]=CO[C]=C 68.07
475.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
78.89 80.03 19.84 27.60 37.78 40.51
Thermo group additivity estimation: group(Cs-(Cds-O2d)(Cds-Cds)HH) + group(Cds-
CdsCsH) + group(Cds-OdCsH) + group(Cds-CdsHH) + radical(CCCJ=O) + radical(Cds_P)
 C4H4O(475) C4H4O(475) [CH]=CC[C]=O 68.07
476.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
47.01 73.42 22.15 30.30 38.96 43.06
Thermo group additivity estimation: group(O2s-(Cds-Cd)(Cds-Cd)) + group(Cds-
CdsOsH) + group(Cds-CdsHH) + group(Ct-CtOs) + group(Ct-CtH)
 C4H4O(476) C4H4O(476) C#COC=C 68.07
477.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-9.00 79.39 26.55 34.74 43.19 48.17
Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(O2s-(Cds-Cd)H)
+ group(Cds-Cds(Cds-Cds)O2s) + group(Cds-Cds(Cds-Cds)O2s) + group(Cds-CdsHH) +
group(Cds-CdsHH) + radical(C=C(C)OJ) + radical(C=C(C)OJ)
 S(477) S(477) C=C([O])C(=C)[O] 84.07
478.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
28.82 91.62 24.26 32.43 42.91 47.34
Thermo group additivity estimation: group(O2s-(Cds-O2d)(Cds-Cd)) +
group(Cs-(Cds-O2d)HHH) + group(Cds-OdCsOs) + group(Cds-CdsOsH) + group(Cds-
CdsHH) + radical(CJCO) + radical(C=CJO)
 S(478) S(478) [CH2]C(=O)O[C]=C 84.07
479.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
1.98 85.52 23.27 32.17 42.53 45.79
Thermo group additivity estimation: group(O2s-(Cds-Cd)H) +
group(Cs-(Cds-O2d)(Cds-Cds)HH) + group(Cds-CdsCsOs) + group(Cds-OdCsH) +
group(Cds-CdsHH) + radical(C=C(C)OJ) + radical(CCCJ=O)
 S(479) S(479) C=C([O])C[C]=O 84.07
480.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
134.30 100.62 23.71 31.06 41.82 46.54
Thermo group additivity estimation: group(O2s-O2s(Cds-Cd)) + group(O2s-O2s(Cds-
Cd)) + group(Cds-CdsOsH) + group(Cds-CdsOsH) + group(Cds-CdsHH) + group(Cds-
CdsHH) + radical(C=CJO) + radical(C=CJO)
 S(480) S(480) C=[C]OO[C]=C 84.07
481.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
38.57 88.14 24.68 33.84 43.38 47.52
Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) +
group(Cs-(Cds-O2d)OsHH) + group(Cds-CdsOsH) + group(Cds-OdCsH) + group(Cds-
CdsHH) + radical(C=CJO) + radical(CsCJ=O)
 S(481) S(481) C=[C]OC[C]=O 84.07
482.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
7.22 91.40 24.46 30.64 40.60 45.45
Thermo group additivity estimation: group(Cs-(Cds-O2d)CsHH) +
group(Cs-(Cds-O2d)CsHH) + group(Cds-OdCsH) + group(Cds-OdCsH) + radical(CCCJ=O)
+ radical(CCCJ=O)
 S(482) S(482) O=[C]CC[C]=O 84.07
483.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-42.39 75.33 20.95 29.90 43.80 49.00
Thermo group additivity estimation: group(Cs-(Cds-O2d)CsHH) +
group(Cs-(Cds-O2d)CsHH) + group(Cds-O2d(Cds-O2d)Cs) + group(Cds-O2d(Cds-O2d)Cs)
+ ring(Cyclobutane)
 S(483) S(483) O=C1CCC1=O 84.07
484.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-41.77 75.74 20.01 29.37 42.33 47.82
Thermo group additivity estimation: group(Cs-(Cds-O2d)(Cds-O2d)HH) +
group(Cs-(Cds-O2d)(Cds-O2d)HH) + group(Cds-OdCsCs) + group(Cds-OdCsCs) +
ring(Cyclobutane)
 S(484) S(484) O=C1CC(=O)C1 84.07
485.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
75.26 84.34 26.16 35.12 45.19 48.87
Thermo group additivity estimation: group(O2s-O2s(Cds-Cd)) + group(O2s-OsCt) +
group(Cds-CdsOsH) + group(Cds-CdsHH) + group(Ct-CtOs) + group(Ct-CtH)
 S(485) S(485) C#COOC=C 84.07
486.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-5.51 76.43 26.02 35.80 44.76 48.37
Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) +
group(Cs-(Cds-O2d)OsHH) + group(Cds-OdCsH) + group(Ct-CtOs) + group(Ct-CtH)
 S(486) S(486) C#COCC=O 84.07
487.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
10.36 79.93 27.39 35.48 43.59 47.29
Thermo group additivity estimation: group(O2s-(Cds-Cd)(Cds-Cd)) +
group(O2s-(Cds-Cd)H) + group(Cds-CdsCsCs) + group(Cds-CdsHH) + group(Ct-CtOs) +
group(Ct-CtH)
 S(487) S(487) C#COC(=C)O 84.07
488.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-24.59 78.21 23.30 32.58 44.80 49.21
Thermo group additivity estimation: group(O2s-(Cds-Cd)(Cds-Cd)) +
group(Cs-(Cds-O2d)HHH) + group(Cds-OdCsOs) + group(Ct-CtOs) + group(Ct-CtH)
 S(488) S(488) C#COC(C)=O 84.07
489.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
22.54 49.02 7.02 7.43 8.35 8.73
Thermo library: primaryThermoLibrary
 O2(S)(489) O2(S)(489) O=O 32.00
490.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
50.49 77.94 16.95 23.08 28.93 31.44
Thermo group additivity estimation: group(O2s-O2s(Cds-O2d)) + group(O2s-OsH) +
group(Cs-(Cds-O2d)HHH) + group(Cds-OdCsOs) + radical(C(=O)OOJ) +
radical(CCJ2_triplet)
 C2HO3(490) C2HO3(490) [CH]C(=O)O[O] 73.03
493.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
42.45 76.53 18.83 23.99 31.12 37.42
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-OsCs) +
group(O2s-OsH) + group(Cs-CsOsOsH) + group(Cs-CsOsHH) + ring(Ethylene_oxide) +
radical(ROOJ) + radical(Cs_P)
 S(493) S(493) [O]O[C]1CO1 74.04
494.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
98.20 78.02 16.15 24.62 32.79 35.23
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsCs) +
group(O2s-OsOs) + group(Cs-CsOsOsH) + group(Cs-CsHHH) + ring(Cyclobutane) +
radical(Cs_P) + radical(CJCOOH)
 S(494) S(494) [CH2][C]1OOO1 74.04
495.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
50.62 79.34 17.56 22.88 30.34 35.17
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsCs) +
group(O2s-CsH) + group(Cs-CsOsOsOs) + group(Cs-CsHHH) + ring(dioxirane) +
radical(CCOJ) + radical(CJCOOH)
 S(495) S(495) [CH2]C1([O])OO1 74.04
496.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
54.93 71.60 14.11 21.24 30.34 33.59
Thermo group additivity estimation: group(O2s-O2s(Cds-Cd)) + group(O2s-O2s(Cds-
Cd)) + group(O2s-OsOs) + group(Cds-CdsCsCs) + group(Cds-CdsHH) +
ring(Cyclobutane)
 S(496) S(496) C=C1OOO1 74.04
497.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
47.41 64.40 13.10 17.83 25.06 27.52
Thermo group additivity estimation: group(O2s-O2s(Cds-Cd)) + group(O2s-O2s(Cds-
Cd)) + group(Cds-CdsCsCs) + group(Cds-CdsHH) + ring(Cyclopropane)
 S(497) S(497) C=C1OO1 58.04
498.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
55.09 75.34 17.12 21.64 30.50 33.73
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsCs) +
group(O2s-CsH) + group(Cs-CsOsOsH) + group(Cs-CsOsHH) + ring(12dioxetane) +
radical(CCOJ) + radical(Cs_P)
 S(498) S(498) [O][C]1COO1 74.04
499.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
52.18 79.88 21.60 25.56 29.42 31.61
Thermo group additivity estimation: group(O2s-O2s(Cds-Cd)) + group(O2s-(Cds-
Cd)H) + group(O2s-OsH) + group(Cds-CdsCsCs) + group(Cds-CdsHH) + radical(ROOJ) +
radical(Cds_P)
 S(499) S(499) [CH]=C(O)O[O] 74.04
500.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
4.26 77.72 18.97 26.61 33.89 36.51
Thermo group additivity estimation: group(O2s-O2s(Cds-O2d)) + group(O2s-OsH) +
group(Cs-(Cds-O2d)HHH) + group(Cds-OdCsOs) + radical(CCJ2_triplet)
 S(500) S(500) [CH]C(=O)OO 74.04
501.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
111.60 105.69 26.86 33.37 39.84 42.53
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsCs) +
group(O2s-OsOs) + group(O2s-OsH) + group(O2s-OsH) + group(Cs-CsOsOsH) +
group(Cs-CsHHH) + radical(ROOJ) + radical(ROOJ) + radical(Cs_P) +
radical(CJCOOH)
 S(501) S(501) [CH2][C](O[O])OO[O] 106.03
502.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
65.02 103.05 26.94 31.41 39.46 43.15
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsCs) +
group(O2s-CsH) + group(O2s-OsH) + group(O2s-OsH) + group(Cs-CsOsOsOs) +
group(Cs-CsHHH) + radical(CCOJ) + radical(ROOJ) + radical(ROOJ) +
radical(CJCOOH)
 S(502) S(502) [CH2]C([O])(O[O])O[O] 106.03
503.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
1.63 98.20 22.69 32.94 41.23 45.14
Thermo group additivity estimation: group(O2s-O2s(Cds-O2d)) + group(O2s-OsOs) +
group(O2s-OsOs) + group(O2s-OsH) + group(Cs-(Cds-O2d)HHH) + group(Cds-OdCsOs) +
radical(ROOJ) + radical(CJCO)
 S(503) S(503) [CH2]C(=O)OOO[O] 106.03
504.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-36.69 91.69 25.12 33.56 42.51 46.11
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-O2s(Cds-O2d)) +
group(O2s-OsH) + group(O2s-OsH) + group(Cs-(Cds-O2d)OsHH) + group(Cds-OdCsOs) +
radical(ROOJ) + radical(C(=O)OOJ)
 S(504) S(504) [O]OCC(=O)O[O] 106.03
505.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
67.86 103.58 27.09 31.79 39.97 42.88
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsCs) +
group(O2s-CsH) + group(O2s-OsH) + group(O2s-OsH) + group(Cs-CsOsOsH) + group(Cs-
CsOsHH) + radical(CCOJ) + radical(ROOJ) + radical(ROOJ) + radical(Cs_P)
 S(505) S(505) [O]OC[C]([O])O[O] 106.03
506.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
68.32 100.65 24.83 29.97 37.39 40.87
Thermo group additivity estimation: group(O2s-O2s(Cds-Cd)) + group(O2s-O2s(Cds-
Cd)) + group(O2s-OsOs) + group(O2s-OsH) + group(O2s-OsH) + group(Cds-CdsCsCs) +
group(Cds-CdsHH) + radical(ROOJ) + radical(ROOJ)
 S(506) S(506) C=C(O[O])OO[O] 106.03
507.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
48.87 89.65 21.98 27.01 33.19 35.99
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-CsH) +
group(O2s-OsH) + group(Cs-CsOsOsH) + group(Cs-CsHHH) + radical(ROOJ) +
radical(Cs_P) + radical(CJCOOH)
 S(507) S(507) [CH2][C](O)O[O] 75.04
508.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
53.62 89.33 20.79 25.52 33.58 36.87
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-CsH) +
group(O2s-OsH) + group(Cs-CsOsOsH) + group(Cs-CsHHH) + radical(CCOJ) +
radical(ROOJ) + radical(CJCOOH)
 S(508) S(508) [CH2]C([O])O[O] 75.04
509.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
51.46 86.22 20.26 24.95 33.46 36.89
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-CsH) +
group(O2s-OsH) + group(Cs-CsOsOsH) + group(Cs-CsHHH) + radical(CCOJ) +
radical(ROOJ) + radical(Cs_P)
 S(509) S(509) C[C]([O])O[O] 75.04
510.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
6.35 76.31 20.89 27.48 36.16 42.45
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-OsCs) +
group(O2s-OsH) + group(Cs-CsOsOsH) + group(Cs-CsOsHH) + ring(Ethylene_oxide) +
radical(Cs_P)
 S(510) S(510) OO[C]1CO1 75.04
511.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
16.08 79.66 23.62 29.12 34.35 36.70
Thermo group additivity estimation: group(O2s-O2s(Cds-Cd)) + group(O2s-(Cds-
Cd)H) + group(O2s-OsH) + group(Cds-CdsCsCs) + group(Cds-CdsHH) + radical(Cds_P)
 S(511) S(511) [CH]=C(O)OO 75.04
512.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-83.01 77.37 18.37 24.61 34.57 38.53
Thermo group additivity estimation: group(O2s-CsH) + group(O2s-(Cds-O2d)H) +
group(Cs-(Cds-O2d)OsHH) + group(Cds-OdCsOs) + radical(CCOJ)
 S(512) S(512) [O]C(=O)CO 75.04
513.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
12.77 89.43 23.98 30.60 38.09 41.10
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-CsH) +
group(O2s-OsH) + group(Cs-CsOsOsH) + group(Cs-CsHHH) + radical(Cs_P) +
radical(CJCOOH)
 S(513) S(513) [CH2][C](O)OO 76.05
514.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
17.53 89.11 22.80 29.07 38.49 41.96
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-CsH) +
group(O2s-OsH) + group(Cs-CsOsOsH) + group(Cs-CsHHH) + radical(CCOJ) +
radical(CJCOOH)
 S(514) S(514) [CH2]C([O])OO 76.05
515.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
15.37 86.00 22.28 28.50 38.37 41.98
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-CsH) +
group(O2s-OsH) + group(Cs-CsOsOsH) + group(Cs-CsHHH) + radical(CCOJ) +
radical(Cs_P)
 S(515) S(515) C[C]([O])OO 76.05
516.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-43.02 78.27 23.80 30.47 37.80 41.23
Thermo group additivity estimation: group(O2s-O2s(Cds-Cd)) + group(O2s-(Cds-
Cd)H) + group(O2s-OsH) + group(Cds-CdsCsCs) + group(Cds-CdsHH)
 S(516) S(516) C=C(O)OO 76.05
517.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
75.50 105.47 28.87 36.95 44.75 47.63
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsCs) +
group(O2s-OsOs) + group(O2s-OsH) + group(O2s-OsH) + group(Cs-CsOsOsH) +
group(Cs-CsHHH) + radical(ROOJ) + radical(Cs_P) + radical(CJCOOH)
 S(517) S(517) [CH2][C](OO)OO[O] 107.04
518.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
28.92 104.21 28.96 34.95 44.40 48.23
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsCs) +
group(O2s-CsH) + group(O2s-OsH) + group(O2s-OsH) + group(Cs-CsOsOsOs) +
group(Cs-CsHHH) + radical(CCOJ) + radical(ROOJ) + radical(CJCOOH)
 S(518) S(518) [CH2]C([O])(O[O])OO 107.04
519.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-82.91 91.47 27.14 37.09 47.47 51.18
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-O2s(Cds-O2d)) +
group(O2s-OsH) + group(O2s-OsH) + group(Cs-(Cds-O2d)OsHH) + group(Cds-OdCsOs) +
radical(ROOJ)
 S(519) S(519) [O]OCC(=O)OO 107.04
520.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
31.76 103.36 29.11 35.33 44.90 47.96
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsCs) +
group(O2s-CsH) + group(O2s-OsH) + group(O2s-OsH) + group(Cs-CsOsOsH) + group(Cs-
CsOsHH) + radical(CCOJ) + radical(ROOJ) + radical(Cs_P)
 S(520) S(520) [O]OC[C]([O])OO 107.04
521.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
32.23 100.43 26.85 33.52 42.32 45.96
Thermo group additivity estimation: group(O2s-O2s(Cds-Cd)) + group(O2s-O2s(Cds-
Cd)) + group(O2s-OsOs) + group(O2s-OsH) + group(O2s-OsH) + group(Cds-CdsCsCs) +
group(Cds-CdsHH) + radical(ROOJ)
 S(521) S(521) C=C(OO)OO[O] 107.04
522.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
18.43 96.91 28.91 38.09 50.58 55.64
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-OsCs) +
group(O2s-OsH) + group(Cs-CsOsOsH) + group(Cs-CsHHH) + group(Cs-OsHHH) +
radical(Cs_P) + radical(CJCOOH)
 S(522) S(522) [CH2][C](OC)OO 90.08
523.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
8.24 91.27 29.59 40.25 52.60 57.55
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-CsH) +
group(O2s-OsH) + group(Cs-CsCsOsOs) + group(Cs-CsHHH) + group(Cs-CsHHH) +
radical(CC(C)(O)OJ) + radical(CJCOOH)
 S(523) S(523) [CH2]C(C)([O])OO 90.08
524.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-107.92 85.21 26.28 37.88 52.87 59.13
Thermo group additivity estimation: group(O2s-O2s(Cds-O2d)) + group(O2s-OsH) +
group(Cs-(Cds-O2d)CsHH) + group(Cs-CsHHH) + group(Cds-OdCsOs)
 S(524) S(524) CCC(=O)OO 90.08
525.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
10.44 95.42 27.73 36.77 50.69 56.23
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-CsH) +
group(O2s-OsH) + group(Cs-CsCsHH) + group(Cs-CsOsOsH) + group(Cs-CsHHH) +
radical(CCOJ) + radical(Cs_P)
 S(525) S(525) CC[C]([O])OO 90.08
526.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-37.93 85.58 28.41 37.99 50.16 55.60
Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(O2s-O2s(Cds-
Cd)) + group(O2s-OsH) + group(Cs-OsHHH) + group(Cds-CdsCsCs) + group(Cds-CdsHH)
 S(526) S(526) C=C(OC)OO 90.08
527.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-24.83 103.30 30.92 38.34 47.71 52.03
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsCs) +
group(O2s-CsH) + group(O2s-OsH) + group(O2s-OsH) + group(Cs-CsOsOsOs) +
group(Cs-CsHHH) + radical(ROOJ) + radical(CJCOOH)
 S(527) S(527) [CH2]C(O)(O[O])OO 108.05
528.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
39.40 105.25 30.88 40.49 49.71 52.69
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsCs) +
group(O2s-OsOs) + group(O2s-OsH) + group(O2s-OsH) + group(Cs-CsOsOsH) +
group(Cs-CsHHH) + radical(Cs_P) + radical(CJCOOH)
 S(528) S(528) [CH2][C](OO)OOO 108.05
529.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-7.17 102.61 30.98 38.49 49.33 53.32
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsCs) +
group(O2s-CsH) + group(O2s-OsH) + group(O2s-OsH) + group(Cs-CsOsOsOs) +
group(Cs-CsHHH) + radical(CCOJ) + radical(CJCOOH)
 S(529) S(529) [CH2]C([O])(OO)OO 108.05
530.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-119.01 91.25 29.17 40.62 52.43 56.25
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-O2s(Cds-O2d)) +
group(O2s-OsH) + group(O2s-OsH) + group(Cs-(Cds-O2d)OsHH) + group(Cds-OdCsOs)
 S(530) S(530) O=C(COO)OO 108.05
531.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-22.23 99.86 29.20 36.28 47.97 52.92
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsCs) +
group(O2s-CsH) + group(O2s-OsH) + group(O2s-OsH) + group(Cs-CsOsOsOs) +
group(Cs-CsHHH) + radical(CCOJ) + radical(ROOJ)
 S(531) S(531) CC([O])(O[O])OO 108.05
532.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-17.23 102.13 29.88 37.23 48.60 52.63
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsCs) +
group(O2s-CsH) + group(O2s-OsH) + group(O2s-OsH) + group(Cs-CsOsOsH) + group(Cs-
CsOsHH) + radical(CCOJ) + radical(ROOJ)
 S(532) S(532) [O]OCC([O])OO 108.05
533.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-4.33 103.14 31.12 38.87 49.82 53.05
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsCs) +
group(O2s-CsH) + group(O2s-OsH) + group(O2s-OsH) + group(Cs-CsOsOsH) + group(Cs-
CsOsHH) + radical(CCOJ) + radical(Cs_P)
 S(533) S(533) [O][C](COO)OO 108.05
534.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-3.87 100.21 28.86 37.10 47.22 51.07
Thermo group additivity estimation: group(O2s-O2s(Cds-Cd)) + group(O2s-O2s(Cds-
Cd)) + group(O2s-OsOs) + group(O2s-OsH) + group(O2s-OsH) + group(Cds-CdsCsCs) +
group(Cds-CdsHH)
 S(534) S(534) C=C(OO)OOO 108.05
535.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
24.52 102.90 31.89 41.55 53.57 58.30
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-CsH) +
group(O2s-CsH) + group(O2s-OsH) + group(Cs-CsCsOsOs) + group(Cs-CsOsHH) +
group(Cs-CsHHH) + radical(CC(C)(O)OJ) + radical(CCOJ) + radical(CJCOOH)
 S(535) S(535) [CH2]C([O])(C[O])OO 105.07
536.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
27.18 103.13 31.30 41.94 53.77 57.65
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-OsCs) +
group(O2s-CsH) + group(O2s-OsH) + group(Cs-CsOsOsH) + group(Cs-CsHHH) +
group(Cs-OsOsHH) + radical(OCOJ) + radical(Cs_P) + radical(CJCOOH)
 S(536) S(536) [CH2][C](OO)OC[O] 105.07
537.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
25.60 106.63 31.21 39.34 51.74 56.84
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-OsCs) +
group(O2s-CsH) + group(O2s-OsH) + group(Cs-CsOsOsOs) + group(Cs-CsHHH) +
group(Cs-OsHHH) + radical(CCOJ) + radical(CJCOOH) + radical(CsJOCH3)
 S(537) S(537) [CH2]OC([CH2])([O])OO 105.07
538.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
77.44 103.95 33.01 43.16 54.97 58.84
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsCs) +
group(O2s-OsCs) + group(O2s-OsH) + group(Cs-CsOsOsH) + group(Cs-CsHHH) +
group(Cs-OsHHH) + radical(Cs_P) + radical(CJCOOH) + radical(CsJOOC)
 S(538) S(538) [CH2]OO[C]([CH2])OO 105.07
539.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
10.55 83.74 31.83 44.39 55.34 59.94
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsCs) +
group(O2s-OsCs) + group(O2s-OsH) + group(Cs-CsCsOsOs) + group(Cs-CsOsHH) +
group(Cs-CsHHH) + ring(12dioxetane) + radical(CJCOOH)
 S(539) S(539) [CH2]C1(OO)COO1 105.07
540.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-36.81 87.91 28.38 41.94 54.34 59.64
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsCs) +
group(O2s-OsCs) + group(O2s-OsH) + group(Cs-CsOsOsOs) + group(Cs-CsHHH) +
group(Cs-OsOsHH) + ring(Cyclobutane) + radical(CJCOOH)
 S(540) S(540) [CH2]C1(OO)OCO1 105.07
541.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-86.40 94.52 28.60 40.78 54.29 59.80
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-O2s(Cds-O2d)) +
group(O2s-OsH) + group(Cs-(Cds-O2d)OsHH) + group(Cs-OsHHH) + group(Cds-OdCsOs) +
radical(CsJOCC)
 S(541) S(541) [CH2]OCC(=O)OO 105.07
542.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-91.65 96.84 28.53 39.22 53.89 59.84
Thermo group additivity estimation: group(O2s-O2s(Cds-O2d)) + group(O2s-CsH) +
group(O2s-OsH) + group(Cs-(Cds-O2d)CsHH) + group(Cs-CsOsHH) + group(Cds-OdCsOs)
+ radical(CCOJ)
 S(542) S(542) [O]CCC(=O)OO 105.07
543.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
26.71 107.05 30.07 37.92 51.92 56.84
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-CsH) +
group(O2s-CsH) + group(O2s-OsH) + group(Cs-CsCsHH) + group(Cs-CsOsOsH) +
group(Cs-CsOsHH) + radical(CCOJ) + radical(CCOJ) + radical(Cs_P)
 S(543) S(543) [O]CC[C]([O])OO 105.07
544.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
28.28 106.41 30.56 39.02 51.73 56.59
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-OsCs) +
group(O2s-CsH) + group(O2s-OsH) + group(Cs-CsOsOsH) + group(Cs-CsOsHH) +
group(Cs-OsHHH) + radical(CCOJ) + radical(Cs_P) + radical(CsJOCC)
 S(544) S(544) [CH2]OC[C]([O])OO 105.07
545.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-38.04 89.87 26.57 36.58 52.43 62.65
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-OsCs) +
group(O2s-CsH) + group(O2s-OsH) + group(Cs-CsOsOsOs) + group(Cs-CsCsHH) +
group(Cs-CsOsHH) + ring(Oxetane) + radical(CCOJ)
 S(545) S(545) [O]C1(OO)CCO1 105.07
546.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-37.39 83.49 28.53 40.49 54.63 63.78
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-OsCs) +
group(O2s-CsH) + group(O2s-OsH) + group(Cs-CsCsOsOs) + group(Cs-CsOsHH) +
group(Cs-CsOsHH) + ring(Oxetane) + radical(CC(C)(O)OJ)
 S(546) S(546) [O]C1(OO)COC1 105.07
547.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
34.16 98.90 30.99 39.69 52.56 57.13
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-O2s(Cds-Cd)) +
group(O2s-O2s(Cds-Cd)) + group(O2s-OsH) + group(Cs-OsHHH) + group(Cds-CdsCsCs) +
group(Cds-CdsHH) + radical(CsJOOC)
 S(547) S(547) [CH2]OOC(=C)OO 105.07
548.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-29.18 91.80 30.87 41.72 53.49 57.57
Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(O2s-O2s(Cds-
Cd)) + group(O2s-CsH) + group(O2s-OsH) + group(Cs-OsOsHH) + group(Cds-CdsCsCs) +
group(Cds-CdsHH) + radical(OCOJ)
 S(548) S(548) C=C(OO)OC[O] 105.07
549.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-17.48 101.64 32.26 43.11 53.01 56.06
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-CsH) +
group(O2s-(Cds-O2d)H) + group(O2s-OsH) + group(Cs-CsCsOsOs) + group(Cs-CsHHH) +
group(Cds-OdCsOs) + radical(C=OCOJ) + radical(CCOJ) + radical(CJCOOH)
 S(549) S(549) [CH2]C([O])(OO)C([O])=O 119.05
550.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-20.86 107.21 30.85 40.68 50.76 53.68
Thermo group additivity estimation: group(O2s-Cs(Cds-O2d)) + group(O2s-OsCs) +
group(O2s-(Cds-O2d)H) + group(O2s-OsH) + group(Cs-CsOsOsH) + group(Cs-CsHHH) +
group(Cds-OdOsOs) + radical(OC=OOJ) + radical(Cs_P) + radical(CJCOOH)
 S(550) S(550) [CH2][C](OO)OC([O])=O 119.05
551.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-13.39 107.16 31.30 39.32 50.89 55.05
Thermo group additivity estimation: group(O2s-Cs(Cds-O2d)) + group(O2s-OsCs) +
group(O2s-CsH) + group(O2s-OsH) + group(Cs-CsOsOsOs) + group(Cs-CsHHH) +
group(Cds-OdOsH) + radical(CCOJ) + radical(CJCOOH) + radical((O)CJOC)
 S(551) S(551) [CH2]C([O])(OO)O[C]=O 119.05
552.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
20.14 105.75 33.71 45.04 55.26 57.46
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsCs) +
group(O2s-O2s(Cds-O2d)) + group(O2s-OsH) + group(Cs-CsOsOsH) + group(Cs-CsHHH) +
group(Cds-OdOsH) + radical(Cs_P) + radical(CJCOOH) + radical((O)CJOC)
 S(552) S(552) [CH2][C](OO)OO[C]=O 119.05
553.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-124.97 96.00 29.38 41.31 52.64 56.29
Thermo group additivity estimation: group(O2s-Cs(Cds-O2d)) +
group(O2s-O2s(Cds-O2d)) + group(O2s-OsH) + group(Cs-(Cds-O2d)OsHH) + group(Cds-
OdCsOs) + group(Cds-OdOsH) + radical((O)CJOCC)
 S(553) S(553) O=[C]OCC(=O)OO 119.05
554.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-133.76 96.81 27.85 38.85 53.30 57.75
Thermo group additivity estimation: group(O2s-O2s(Cds-O2d)) +
group(O2s-(Cds-O2d)H) + group(O2s-OsH) + group(Cs-(Cds-O2d)(Cds-O2d)HH) +
group(Cds-OdCsOs) + group(Cds-OdCsOs) + radical(CCOJ)
 S(554) S(554) [O]C(=O)CC(=O)OO 119.05
555.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-125.59 96.43 30.15 42.44 53.75 57.08
Thermo group additivity estimation: group(O2s-Cs(Cds-O2d)) +
group(O2s-O2s(Cds-O2d)) + group(O2s-OsH) + group(Cs-(Cds-O2d)OsHH) + group(Cds-
OdCsOs) + group(Cds-OdOsH) + radical(CCsJOC(O)H)
 S(555) S(555) O=CO[CH]C(=O)OO 119.05
556.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-139.97 100.58 28.19 39.83 52.46 56.72
Thermo group additivity estimation: group(O2s-O2s(Cds-O2d)) +
group(O2s-(Cds-O2d)H) + group(O2s-OsH) + group(Cs-(Cds-O2d)(Cds-O2d)HH) +
group(Cds-OdCsOs) + group(Cds-OdCsOs) + radical(CCJCO)
 S(556) S(556) O=C(O)[CH]C(=O)OO 119.05
557.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-18.36 107.29 29.94 37.37 50.98 54.77
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-CsH) +
group(O2s-(Cds-O2d)H) + group(O2s-OsH) + group(Cs-(Cds-O2d)CsHH) + group(Cs-
CsOsOsH) + group(Cds-OdCsOs) + radical(CCOJ) + radical(CCOJ) + radical(Cs_P)
 S(557) S(557) [O][C](CC([O])=O)OO 119.05
558.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-10.29 107.89 31.34 39.57 50.05 53.09
Thermo group additivity estimation: group(O2s-Cs(Cds-O2d)) + group(O2s-OsCs) +
group(O2s-CsH) + group(O2s-OsH) + group(Cs-CsOsOsH) + group(Cs-CsOsHH) +
group(Cds-OdOsH) + radical(CCOJ) + radical(Cs_P) + radical((O)CJOCC)
 S(558) S(558) [O][C](CO[C]=O)OO 119.05
559.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-23.13 100.71 31.63 41.78 52.60 55.91
Thermo group additivity estimation: group(O2s-O2s(Cds-Cd)) + group(O2s-O2s(Cds-
Cd)) + group(O2s-O2s(Cds-O2d)) + group(O2s-OsH) + group(Cds-CdsCsCs) +
group(Cds-CdsHH) + group(Cds-OdOsH) + radical((O)CJOC)
 S(559) S(559) C=C(OO)OO[C]=O 119.05
560.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-70.79 97.47 31.34 39.86 49.51 52.34
Thermo group additivity estimation: group(O2s-(Cds-O2d)(Cds-Cd)) +
group(O2s-O2s(Cds-Cd)) + group(O2s-(Cds-O2d)H) + group(O2s-OsH) + group(Cds-
CdsCsCs) + group(Cds-CdsHH) + group(Cds-OdOsOs) + radical(OC=OOJ)
 S(560) S(560) C=C(OO)OC([O])=O 119.05
561.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
52.31 104.10 34.23 46.67 61.13 67.15
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-CsH) +
group(O2s-OsH) + group(Cs-CsCsOsOs) + group(Cs-CsCsHH) + group(Cs-CsHHH) +
group(Cs-CsHHH) + radical(CC(C)(O)OJ) + radical(CJCOOH) + radical(RCCJ)
 S(561) S(561) [CH2]CC([CH2])([O])OO 103.10
562.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
60.96 108.20 35.18 46.30 60.18 65.78
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-OsCs) +
group(O2s-OsH) + group(Cs-CsOsOsH) + group(Cs-CsOsHH) + group(Cs-CsHHH) +
group(Cs-CsHHH) + radical(Cs_P) + radical(CJCO) + radical(CJCOOH)
 S(562) S(562) [CH2]CO[C]([CH2])OO 103.10
563.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-8.90 86.00 32.32 48.01 62.68 72.85
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-OsCs) +
group(O2s-OsH) + group(Cs-CsCsOsOs) + group(Cs-CsCsHH) + group(Cs-CsOsHH) +
group(Cs-CsHHH) + ring(Oxetane) + radical(CJCOOH)
 S(563) S(563) [CH2]C1(OO)CCO1 103.10
564.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-63.85 98.04 30.98 44.20 61.61 68.67
Thermo group additivity estimation: group(O2s-O2s(Cds-O2d)) + group(O2s-OsH) +
group(Cs-CsCsHH) + group(Cs-(Cds-O2d)CsHH) + group(Cs-CsHHH) + group(Cds-OdCsOs)
+ radical(RCCJ)
 S(564) S(564) [CH2]CCC(=O)OO 103.10
565.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
54.50 108.25 32.41 43.12 59.33 65.80
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-CsH) +
group(O2s-OsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsOsOsH) +
group(Cs-CsHHH) + radical(CCOJ) + radical(Cs_P) + radical(RCCJ)
 S(565) S(565) [CH2]CC[C]([O])OO 103.10
566.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
4.60 96.87 34.69 46.19 59.74 65.75
Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(O2s-O2s(Cds-
Cd)) + group(O2s-OsH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cds-CdsCsCs)
+ group(Cds-CdsHH) + radical(CJCO)
 S(566) S(566) [CH2]COC(=C)OO 103.10
567.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
92.80 100.13 33.62 44.11 53.31 57.83
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-CsH) +
group(O2s-OsH) + group(Cs-CsCsOsOs) + group(Cs-CsHHH) + group(Cds-CdsCsH) +
group(Cds-CdsHH) + radical(C=CC(C)(O)OJ) + radical(CJCOOH) + radical(Cds_P)
 S(567) S(567) [CH]=CC([CH2])([O])OO 101.08
568.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
90.03 100.58 33.78 45.15 54.85 58.06
Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(O2s-OsCs) +
group(O2s-OsH) + group(Cs-CsOsOsH) + group(Cs-CsHHH) + group(Cds-CdsOsH) +
group(Cds-CdsHH) + radical(Cs_P) + radical(CJCOOH) + radical(Cds_P)
 S(568) S(568) [CH]=CO[C]([CH2])OO 101.08
569.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-22.43 90.62 27.67 40.83 55.56 59.37
Thermo group additivity estimation: group(O2s-O2s(Cds-O2d)) + group(O2s-OsH) +
group(Cs-(Cds-O2d)(Cds-Cds)HH) + group(Cds-CdsCsH) + group(Cds-OdCsOs) +
group(Cds-CdsHH) + radical(Cds_P)
 S(569) S(569) [CH]=CCC(=O)OO 101.08
570.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
94.75 104.54 30.29 39.33 52.31 57.03
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-CsH) +
group(O2s-OsH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsOsOsH) + group(Cds-CdsCsH)
+ group(Cds-CdsHH) + radical(CCOJ) + radical(Cs_P) + radical(Cds_P)
 S(570) S(570) [CH]=CC[C]([O])OO 101.08
571.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
49.72 98.06 30.91 40.28 51.83 56.77
Thermo group additivity estimation: group(O2s-(Cds-Cd)(Cds-Cd)) +
group(O2s-O2s(Cds-Cd)) + group(O2s-OsH) + group(Cds-CdsCsCs) + group(Cds-CdsOsH)
+ group(Cds-CdsHH) + group(Cds-CdsHH) + radical(Cds_P)
 S(571) S(571) [CH]=COC(=C)OO 101.08
572.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
15.88 105.63 37.05 48.69 58.08 63.11
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-CsH) +
group(O2s-(Cds-Cd)H) + group(O2s-OsH) + group(Cs-CsCsOsOs) + group(Cs-CsHHH) +
group(Cds-CdsCsOs) + group(Cds-CdsHH) + radical(C=CC(C)(O)OJ) +
radical(C=C(C)OJ) + radical(CJCOOH)
 S(572) S(572) [CH2]C([O])(OO)C(=C)[O] 117.08
573.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
15.18 114.03 33.26 44.54 58.15 63.15
Thermo group additivity estimation: group(O2s-Cs(Cds-O2d)) + group(O2s-OsCs) +
group(O2s-OsH) + group(Cs-CsOsOsH) + group(Cs-CsHHH) + group(Cs-(Cds-O2d)HHH) +
group(Cds-OdCsOs) + radical(Cs_P) + radical(CJCOOH) + radical(CJCO)
 S(573) S(573) [CH2][C](OO)OC([CH2])=O 117.08
574.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
50.42 112.33 34.79 45.26 57.61 63.00
Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(O2s-OsCs) +
group(O2s-CsH) + group(O2s-OsH) + group(Cs-CsOsOsOs) + group(Cs-CsHHH) +
group(Cds-CdsOsH) + group(Cds-CdsHH) + radical(CCOJ) + radical(CJCOOH) +
radical(C=CJO)
 S(574) S(574) [CH2]C([O])(OO)O[C]=C 117.08
575.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
114.00 118.33 35.20 45.72 58.36 62.58
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsCs) +
group(O2s-O2s(Cds-Cd)) + group(O2s-OsH) + group(Cs-CsOsOsH) + group(Cs-CsHHH) +
group(Cds-CdsOsH) + group(Cds-CdsHH) + radical(Cs_P) + radical(CJCOOH) +
radical(C=CJO)
 S(575) S(575) [CH2][C](OO)OO[C]=C 117.08
576.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
22.05 109.43 35.58 46.33 58.01 62.79
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-CsH) +
group(O2s-OsH) + group(Cs-CsCsOsOs) + group(Cs-(Cds-O2d)CsHH) + group(Cs-CsHHH)
+ group(Cds-OdCsH) + radical(CC(C)(O)OJ) + radical(CJCOOH) + radical(CCCJ=O)
 S(576) S(576) [CH2]C([O])(C[C]=O)OO 117.08
577.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
31.36 112.13 34.59 45.34 57.78 62.02
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-OsCs) +
group(O2s-OsH) + group(Cs-CsOsOsH) + group(Cs-(Cds-O2d)OsHH) + group(Cs-CsHHH) +
group(Cds-OdCsH) + radical(Cs_P) + radical(CJCOOH) + radical(CsCJ=O)
 S(577) S(577) [CH2][C](OO)OC[C]=O 117.08
578.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-56.93 91.16 31.21 46.84 60.63 68.74
Thermo group additivity estimation: group(O2s-Cs(Cds-O2d)) + group(O2s-OsCs) +
group(O2s-OsH) + group(Cs-CsCsOsOs) + group(Cs-(Cds-O2d)CsHH) + group(Cs-CsHHH)
+ group(Cds-OdCsOs) + ring(Beta-Propiolactone) + radical(CJCOOH)
 S(578) S(578) [CH2]C1(OO)CC(=O)O1 117.08
579.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-30.98 91.13 32.67 48.25 60.80 65.43
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-OsCs) +
group(O2s-OsH) + group(Cs-CsCsOsOs) + group(Cs-(Cds-O2d)OsHH) + group(Cs-CsHHH)
+ group(Cds-OdCsCs) + ring(Cyclobutane) + radical(CJCOOH)
 S(579) S(579) [CH2]C1(OO)OCC1=O 117.08
580.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-61.42 99.59 32.98 47.36 60.68 65.93
Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) +
group(O2s-O2s(Cds-O2d)) + group(O2s-OsH) + group(Cs-(Cds-O2d)OsHH) + group(Cds-
OdCsOs) + group(Cds-CdsOsH) + group(Cds-CdsHH) + radical(C=CJO)
 S(580) S(580) C=[C]OCC(=O)OO 117.08
581.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-94.11 103.36 32.25 43.95 58.36 64.32
Thermo group additivity estimation: group(O2s-O2s(Cds-O2d)) + group(O2s-OsH) +
group(Cs-(Cds-O2d)CsHH) + group(Cs-(Cds-O2d)CsHH) + group(Cds-OdCsOs) +
group(Cds-OdCsH) + radical(CCCJ=O)
 S(581) S(581) O=[C]CCC(=O)OO 117.08
582.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-99.35 96.12 31.10 45.40 60.31 64.65
Thermo group additivity estimation: group(O2s-O2s(Cds-O2d)) + group(O2s-(Cds-
Cd)H) + group(O2s-OsH) + group(Cs-(Cds-O2d)(Cds-Cds)HH) + group(Cds-CdsCsOs) +
group(Cds-OdCsOs) + group(Cds-CdsHH) + radical(C=C(C)OJ)
 S(582) S(582) C=C([O])CC(=O)OO 117.08
583.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
63.19 107.20 36.85 48.27 60.54 64.39
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsCs) +
group(O2s-OsCt) + group(O2s-OsH) + group(Cs-CsOsOsH) + group(Cs-CsHHH) +
group(Ct-CtOs) + group(Ct-CtH) + radical(CJCOOH)
 S(583) S(583) C#COOC([CH2])OO 117.08
584.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-10.51 100.84 37.26 48.62 58.66 62.96
Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(O2s-OsCs) +
group(O2s-CsH) + group(O2s-OsH) + group(Cs-CsOsOsOs) + group(Cs-CsHHH) +
group(Ct-CtOs) + group(Ct-CtH) + radical(CJCOOH)
 S(584) S(584) C#COC([CH2])(O)OO 117.08
585.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
17.84 110.04 33.67 44.00 57.09 62.32
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-CsH) +
group(O2s-(Cds-Cd)H) + group(O2s-OsH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-
CsOsOsH) + group(Cds-CdsCsOs) + group(Cds-CdsHH) + radical(C=C(C)OJ) +
radical(CCOJ) + radical(Cs_P)
 S(585) S(585) C=C([O])C[C]([O])OO 117.08
586.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
53.26 111.48 34.93 45.68 58.09 62.75
Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(O2s-OsCs) +
group(O2s-CsH) + group(O2s-OsH) + group(Cs-CsOsOsH) + group(Cs-CsOsHH) +
group(Cds-CdsOsH) + group(Cds-CdsHH) + radical(CCOJ) + radical(Cs_P) +
radical(C=CJO)
 S(586) S(586) C=[C]OC[C]([O])OO 117.08
587.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
24.25 113.58 33.77 42.70 56.35 61.34
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-CsH) +
group(O2s-OsH) + group(Cs-CsCsHH) + group(Cs-CsOsOsH) + group(Cs-(Cds-O2d)CsHH)
+ group(Cds-OdCsH) + radical(CCOJ) + radical(Cs_P) + radical(CCCJ=O)
 S(587) S(587) [O][C](CC[C]=O)OO 117.08
588.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-38.78 91.46 30.59 45.55 59.27 65.26
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-CsH) +
group(O2s-OsH) + group(Cs-CsCsOsOs) + group(Cs-CsCsHH) + group(Cs-(Cds-O2d)CsHH)
+ group(Cds-OdCsCs) + ring(Cyclobutanone) + radical(C=OCOJ)
 S(588) S(588) [O]C1(OO)CCC1=O 117.08
589.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-41.86 92.97 30.17 43.25 59.30 65.25
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-CsH) +
group(O2s-OsH) + group(Cs-CsCsOsOs) + group(Cs-(Cds-O2d)CsHH) +
group(Cs-(Cds-O2d)CsHH) + group(Cds-OdCsCs) + ring(Cyclobutanone) +
radical(CC(C)(O)OJ)
 S(589) S(589) [O]C1(OO)CC(=O)C1 117.08
590.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
70.73 113.29 33.17 42.28 55.94 60.89
Thermo group additivity estimation: group(O2s-O2s(Cds-Cd)) + group(O2s-O2s(Cds-
Cd)) + group(O2s-O2s(Cds-Cd)) + group(O2s-OsH) + group(Cds-CdsCsCs) + group(Cds-
CdsOsH) + group(Cds-CdsHH) + group(Cds-CdsHH) + radical(C=CJO)
 S(590) S(590) C=[C]OOC(=C)OO 117.08
591.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-25.00 100.80 34.10 45.22 57.36 61.97
Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(O2s-O2s(Cds-
Cd)) + group(O2s-OsH) + group(Cs-(Cds-O2d)OsHH) + group(Cds-CdsCsCs) +
group(Cds-OdCsH) + group(Cds-CdsHH) + radical(CsCJ=O)
 S(591) S(591) C=C(OO)OC[C]=O 117.08
592.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-34.75 104.29 33.74 43.67 56.95 61.77
Thermo group additivity estimation: group(O2s-(Cds-O2d)(Cds-Cd)) +
group(O2s-O2s(Cds-Cd)) + group(O2s-OsH) + group(Cs-(Cds-O2d)HHH) + group(Cds-
CdsCsCs) + group(Cds-OdCsOs) + group(Cds-CdsHH) + radical(CJCO)
 S(592) S(592) [CH2]C(=O)OC(=C)OO 117.08
593.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-7.91 97.40 35.53 46.63 58.86 63.90
Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(O2s-OsCs) +
group(O2s-CsH) + group(O2s-OsH) + group(Cs-CsOsOsOs) + group(Cs-CsHHH) +
group(Ct-CtOs) + group(Ct-CtH) + radical(CCOJ)
 S(593) S(593) C#COC(C)([O])OO 117.08
594.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-2.91 99.67 36.19 47.61 59.47 63.61
Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(O2s-OsCs) +
group(O2s-CsH) + group(O2s-OsH) + group(Cs-CsOsOsH) + group(Cs-CsOsHH) +
group(Ct-CtOs) + group(Ct-CtH) + radical(CCOJ)
 S(594) S(594) C#COCC([O])OO 117.08
595.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
11.47 70.12 16.40 21.18 25.32 27.07
Thermo group additivity estimation: group(O2s-Cs(Cds-O2d)) + group(Cs-OsHHH) +
group(Cds-OdOsH) + radical(CsJOC(O)H) + radical((O)CJOCH3)
 S(595) S(595) [CH2]O[C]=O 58.04
596.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
32.55 70.83 16.73 21.20 26.31 31.23
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsH) + group(Cs-
CsOsOsH) + group(Cs-CsOsHH) + ring(Ethylene_oxide) + radical(Cs_P) +
radical(CCsJO)
 S(596) S(596) O[C]1[CH]O1 58.04
597.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-3.49 59.64 11.41 17.65 24.60 27.87
Thermo group additivity estimation: group(O2s-Cs(Cds-O2d)) +
group(Cs-(Cds-O2d)OsHH) + group(Cds-OdCsOs) + ring(cyclopropanone) +
radical(OCJC=O)
 C2HO2(597) C2HO2(597) O=C1[CH]O1 57.03
598.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
3.27 62.23 17.79 23.07 26.31 28.36
Thermo group additivity estimation: group(O2s-(Cds-Cd)(Cds-Cd)) +
group(O2s-(Cds-Cd)H) + group(Cds-CdsCsCs) + group(Cds-CdsOsH) +
ring(Cyclopropene)
 S(598) S(598) OC1=CO1 58.04
599.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-11.43 69.90 16.44 21.58 29.34 35.70
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsH) + group(Cs-
CsOsOsH) + group(Cs-CsOsHH) + ring(Ethylene_oxide) + radical(Cs_P)
 S(599) S(599) O[C]1CO1 59.04
600.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-6.67 68.19 15.18 20.19 29.61 36.67
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsH) + group(Cs-
CsOsOsH) + group(Cs-CsOsHH) + ring(Ethylene_oxide) + radical(CCOJ)
 S(600) S(600) [O]C1CO1 59.04
601.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
25.92 89.41 21.22 27.64 34.84 37.73
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsOs) +
group(O2s-OsH) + group(Cs-(Cds-O2d)OsHH) + group(Cds-OdCsH) + radical(ROOJ) +
radical(CsCJ=O)
 S(601) S(601) [O]OOC[C]=O 90.03
602.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-7.22 88.80 20.32 28.86 36.57 40.18
Thermo group additivity estimation: group(O2s-O2s(Cds-O2d)) + group(O2s-OsOs) +
group(O2s-OsH) + group(Cs-(Cds-O2d)HHH) + group(Cds-OdCsOs) + radical(ROOJ) +
radical(CJCO)
 S(602) S(602) [CH2]C(=O)OO[O] 90.03
603.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
51.30 85.93 21.28 27.95 35.97 42.26
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-OsCs) +
group(O2s-OsOs) + group(O2s-OsH) + group(Cs-CsOsOsH) + group(Cs-CsOsHH) +
ring(Ethylene_oxide) + radical(ROOJ) + radical(Cs_P)
 S(603) S(603) [O]OO[C]1CO1 90.03
604.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
4.72 83.29 21.24 26.21 35.32 43.04
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-OsCs) +
group(O2s-CsH) + group(O2s-OsH) + group(Cs-CsOsOsOs) + group(Cs-CsOsHH) +
ring(Ethylene_oxide) + radical(CCOJ) + radical(ROOJ)
 S(604) S(604) [O]OC1([O])CO1 90.03
605.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-5.77 77.37 21.28 29.15 41.76 50.31
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsCs) +
group(Cs-CsOsOsH) + group(Cs-CsOsHH) + group(Cs-OsHHH) + ring(Ethylene_oxide) +
radical(Cs_P)
 S(605) S(605) CO[C]1CO1 73.07
606.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-15.96 70.35 21.84 31.58 43.41 52.41
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsH) + group(Cs-
CsCsOsOs) + group(Cs-CsOsHH) + group(Cs-CsHHH) + ring(Ethylene_oxide) +
radical(CC(C)(O)OJ)
 S(606) S(606) CC1([O])CO1 73.07
607.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-10.18 89.19 23.23 31.18 39.78 42.81
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsOs) +
group(O2s-OsH) + group(Cs-(Cds-O2d)OsHH) + group(Cds-OdCsH) + radical(CsCJ=O)
 S(607) S(607) O=[C]COOO 91.04
608.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-43.31 88.58 22.35 32.39 41.52 45.25
Thermo group additivity estimation: group(O2s-O2s(Cds-O2d)) + group(O2s-OsOs) +
group(O2s-OsH) + group(Cs-(Cds-O2d)HHH) + group(Cds-OdCsOs) + radical(CJCO)
 S(608) S(608) [CH2]C(=O)OOO 91.04
609.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-49.03 82.39 23.21 29.56 38.60 46.83
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-OsCs) +
group(O2s-CsH) + group(O2s-OsH) + group(Cs-CsOsOsOs) + group(Cs-CsOsHH) +
ring(Ethylene_oxide) + radical(ROOJ)
 S(609) S(609) [O]OC1(O)CO1 91.04
610.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
15.20 85.71 23.36 31.43 41.02 47.28
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-OsCs) +
group(O2s-OsOs) + group(O2s-OsH) + group(Cs-CsOsOsH) + group(Cs-CsOsHH) +
ring(Ethylene_oxide) + radical(Cs_P)
 S(610) S(610) OOO[C]1CO1 91.04
611.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-31.37 83.07 23.26 29.74 40.28 48.11
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-OsCs) +
group(O2s-CsH) + group(O2s-OsH) + group(Cs-CsOsOsOs) + group(Cs-CsOsHH) +
ring(Ethylene_oxide) + radical(CCOJ)
 S(611) S(611) [O]C1(OO)CO1 91.04
612.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-9.53 98.10 28.01 38.73 52.50 57.44
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsCs) +
group(O2s-OsOs) + group(Cs-(Cds-O2d)OsHH) + group(Cs-OsHHH) + group(Cds-OdCsH) +
radical(CsCJ=O)
 S(612) S(612) COOOC[C]=O 105.07
613.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-42.67 97.49 27.14 39.90 54.21 59.89
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-O2s(Cds-O2d)) +
group(O2s-OsOs) + group(Cs-(Cds-O2d)HHH) + group(Cs-OsHHH) + group(Cds-OdCsOs) +
radical(CJCO)
 S(613) S(613) [CH2]C(=O)OOOC 105.07
614.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
15.85 94.62 28.10 39.02 53.61 62.01
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-OsCs) +
group(O2s-OsCs) + group(O2s-OsOs) + group(Cs-CsOsOsH) + group(Cs-CsOsHH) +
group(Cs-OsHHH) + ring(Ethylene_oxide) + radical(Cs_P)
 S(614) S(614) COOO[C]1CO1 105.07
615.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-30.73 91.98 28.04 37.27 52.95 62.77
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-OsCs) +
group(O2s-OsCs) + group(O2s-CsH) + group(Cs-CsOsOsOs) + group(Cs-CsOsHH) +
group(Cs-OsHHH) + ring(Ethylene_oxide) + radical(CCOJ)
 S(615) S(615) COOC1([O])CO1 105.07
616.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-49.16 76.66 18.72 23.92 33.29 41.48
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsH) +
group(O2s-CsH) + group(Cs-CsOsOsOs) + group(Cs-CsOsHH) + ring(Ethylene_oxide) +
radical(CCOJ)
 S(616) S(616) [O]C1(O)CO1 75.04
617.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
0.31 81.98 24.23 32.65 44.67 53.01
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsH) +
group(O2s-CsH) + group(Cs-CsCsOsOs) + group(Cs-CsOsHH) + group(Cs-CsOsHH) +
ring(Ethylene_oxide) + radical(CC(C)(O)OJ) + radical(CCOJ)
 S(617) S(617) [O]CC1([O])CO1 88.06
618.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
2.98 83.59 23.63 33.11 44.78 52.43
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsCs) +
group(O2s-CsH) + group(Cs-CsOsOsH) + group(Cs-CsOsHH) + group(Cs-OsOsHH) +
ring(Ethylene_oxide) + radical(OCOJ) + radical(Cs_P)
 S(618) S(618) [O]CO[C]1CO1 88.06
619.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
1.40 85.72 23.49 30.58 42.69 51.64
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsCs) +
group(O2s-CsH) + group(Cs-CsOsOsOs) + group(Cs-CsOsHH) + group(Cs-OsHHH) +
ring(Ethylene_oxide) + radical(CCOJ) + radical(CsJOCH3)
 S(619) S(619) [CH2]OC1([O])CO1 88.06
620.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
53.24 84.41 25.36 34.22 46.13 53.52
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-OsCs) +
group(O2s-OsCs) + group(Cs-CsOsOsH) + group(Cs-CsOsHH) + group(Cs-OsHHH) +
ring(Ethylene_oxide) + radical(Cs_P) + radical(CsJOOC)
 S(620) S(620) [CH2]OO[C]1CO1 88.06
621.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-11.44 68.68 23.54 35.33 46.98 51.67
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-OsCs) +
group(O2s-OsCs) + group(Cs-CsCsOsOs) + group(Cs-CsOsHH) + group(Cs-CsOsHH) +
polycyclic(s1_3_4_ane)
 S(621) S(621) C1OOC12CO2 88.06
622.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-58.16 70.91 20.85 31.43 43.64 49.47
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsCs) +
group(O2s-CsCs) + group(Cs-CsOsOsOs) + group(Cs-CsOsHH) + group(Cs-OsOsHH) +
polycyclic(s1_3_4_ane)
 S(622) S(622) C1OC2(CO2)O1 88.06
623.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
34.22 83.68 25.25 33.20 43.67 47.91
Thermo group additivity estimation: group(O2s-(Cds-Cd)(Cds-Cd)) +
group(O2s-OsCs) + group(O2s-O2s(Cds-Cd)) + group(Cs-OsHHH) + group(Cds-CdsCsCs)
+ group(Cds-CdsOsH) + ring(Cyclopropene)
 S(623) S(623) COOC1=CO1 88.06
624.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-37.00 75.57 27.56 38.97 44.97 48.30
Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(O2s-(Cds-
Cd)(Cds-Cd)) + group(O2s-CsH) + group(Cs-OsOsHH) + group(Cds-CdsCsCs) +
group(Cds-CdsOsH) + ring(Cyclopropene)
 S(624) S(624) OCOC1=CO1 88.06
625.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-46.99 80.51 20.59 29.25 40.84 48.30
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-Cs(Cds-O2d)) +
group(Cs-CsOsOsH) + group(Cs-CsOsHH) + group(Cds-OdOsH) + ring(Ethylene_oxide) +
radical(Cs_P)
 S(625) S(625) O=CO[C]1CO1 87.05
626.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-32.38 75.60 23.74 32.60 41.71 47.96
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsH) + group(Cs-
CsCsOsOs) + group(Cs-CsOsHH) + group(Cds-OdCsH) + ring(Ethylene_oxide) +
radical(C=OCOJ)
 S(626) S(626) [O]C1(C=O)CO1 87.05
627.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
6.91 98.88 30.49 39.71 51.26 58.78
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-OsCs) +
group(O2s-CsH) + group(O2s-CsH) + group(O2s-OsH) + group(Cs-CsCsOsOs) +
group(Cs-CsOsOsH) + group(Cs-CsOsHH) + ring(Ethylene_oxide) +
radical(CC(C)(O)OJ) + radical(CCOJ) + radical(ROOJ)
 S(627) S(627) [O]OC([O])C1([O])CO1 119.05
628.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
12.28 105.21 28.53 34.94 49.14 56.18
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsCs) +
group(O2s-OsCs) + group(O2s-CsH) + group(O2s-OsH) + group(Cs-CsOsOsH) +
group(Cs-CsOsHH) + group(Cs-OsOsOsH) + ring(Ethylene_oxide) + radical(OCOJ) +
radical(ROOJ) + radical(Cs_P)
 S(628) S(628) [O]OC([O])O[C]1CO1 119.05
629.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
10.53 100.41 31.44 38.86 49.73 57.88
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsCs) +
group(O2s-OsCs) + group(O2s-CsH) + group(O2s-OsH) + group(Cs-CsOsOsOs) +
group(Cs-CsOsHH) + group(Cs-OsOsHH) + ring(Ethylene_oxide) + radical(CCOJ) +
radical(ROOJ) + radical(OCJO)
 S(629) S(629) [O]O[CH]OC1([O])CO1 119.05
630.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
61.02 101.50 33.42 42.56 52.56 59.05
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-OsCs) +
group(O2s-OsCs) + group(O2s-OsCs) + group(O2s-OsH) + group(Cs-CsOsOsH) +
group(Cs-CsOsHH) + group(Cs-OsOsHH) + ring(Ethylene_oxide) + radical(ROOJ) +
radical(Cs_P) + radical(OCJO)
 S(630) S(630) [O]O[CH]OO[C]1CO1 119.05
631.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-4.84 84.20 29.85 42.26 53.65 57.39
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-OsCs) +
group(O2s-OsCs) + group(O2s-OsCs) + group(O2s-OsH) + group(Cs-CsCsOsOs) +
group(Cs-CsOsOsH) + group(Cs-CsOsHH) + polycyclic(s1_3_4_ane) + radical(ROOJ)
 S(631) S(631) [O]OC1OOC12CO2 119.05
632.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-48.87 91.16 25.07 33.63 47.81 53.12
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsCs) +
group(O2s-CsCs) + group(O2s-OsCs) + group(O2s-OsH) + group(Cs-CsOsOsOs) +
group(Cs-CsOsHH) + group(Cs-OsOsOsH) + polycyclic(s1_3_4_ane) + radical(ROOJ)
 S(632) S(632) [O]OC1OC2(CO2)O1 119.05
633.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-67.72 100.12 27.85 40.68 53.07 56.66
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-O2s(Cds-O2d)) +
group(O2s-OsOs) + group(Cs-(Cds-O2d)OsHH) + group(Cds-OdCsH) + group(Cds-OdOsH)
+ radical(CsCJ=O)
 S(633) S(633) O=[C]COOOC=O 119.05
634.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-100.85 99.51 26.97 41.87 54.84 59.09
Thermo group additivity estimation: group(O2s-O2s(Cds-O2d)) +
group(O2s-O2s(Cds-O2d)) + group(O2s-OsOs) + group(Cs-(Cds-O2d)HHH) + group(Cds-
OdCsOs) + group(Cds-OdOsH) + radical(CJCO)
 S(634) S(634) [CH2]C(=O)OOOC=O 119.05
635.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-42.34 96.64 27.81 41.18 54.00 61.32
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-OsCs) +
group(O2s-O2s(Cds-O2d)) + group(O2s-OsOs) + group(Cs-CsOsOsH) + group(Cs-CsOsHH)
+ group(Cds-OdOsH) + ring(Ethylene_oxide) + radical(Cs_P)
 S(635) S(635) O=COOO[C]1CO1 119.05
636.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-88.92 94.00 27.88 39.24 53.60 61.96
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-OsCs) +
group(O2s-CsH) + group(O2s-O2s(Cds-O2d)) + group(Cs-CsOsOsOs) + group(Cs-CsOsHH)
+ group(Cds-OdOsH) + ring(Ethylene_oxide) + radical(CCOJ)
 S(636) S(636) [O]C1(OOC=O)CO1 119.05
637.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
42.73 96.35 33.01 43.69 52.23 54.94
Thermo group additivity estimation: group(O2s-(Cds-Cd)(Cds-Cd)) +
group(O2s-OsCs) + group(O2s-OsCs) + group(O2s-O2s(Cds-Cd)) + group(O2s-OsH) +
group(Cs-OsOsHH) + group(Cds-CdsCsCs) + group(Cds-CdsOsH) + ring(Cyclopropene) +
radical(ROOJ)
 S(637) S(637) [O]OCOOC1=CO1 119.05
638.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-27.70 97.19 32.45 40.85 49.28 52.09
Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(O2s-(Cds-
Cd)(Cds-Cd)) + group(O2s-OsCs) + group(O2s-CsH) + group(O2s-OsH) + group(Cs-
OsOsOsH) + group(Cds-CdsCsCs) + group(Cds-CdsOsH) + ring(Cyclopropene) +
radical(ROOJ)
 S(638) S(638) [O]OC(O)OC1=CO1 119.05
639.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-7.86 87.34 23.06 32.63 47.04 52.59
Thermo group additivity estimation: group(O2s-Cs(Cds-O2d)) + group(Cs-(Cds-
Cds)OsHH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + group(Cds-OdOsH) +
radical(Cds_P)
 S(639) S(639) [CH]=CCOC=O 85.08
640.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-16.48 83.74 25.64 35.03 47.24 51.71
Thermo group additivity estimation: group(O2s-(Cds-O2d)(Cds-Cd)) +
group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsOs) + group(Cds-CdsHH) + group(Cds-
OdOsH) + radical(Cds_P)
 S(640) S(640) [CH]=C(C)OC=O 85.08
641.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
7.28 90.91 23.79 31.03 43.84 49.32
Thermo group additivity estimation: group(O2s-Cs(Cds-O2d)) + group(Cs-OsHHH) +
group(Cd-Cd(CO)H) + group(Cds-O2d(Cds-Cds)O2s) + group(Cds-CdsHH) +
radical(Cds_P)
 S(641) S(641) [CH]=CC(=O)OC 85.08
642.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-22.40 83.63 23.45 33.90 48.16 51.94
Thermo group additivity estimation: group(O2s-(Cds-O2d)H) +
group(Cs-(Cds-O2d)(Cds-Cds)HH) + group(Cds-CdsCsH) + group(Cds-OdCsOs) +
group(Cds-CdsHH) + radical(Cds_P)
 S(642) S(642) [CH]=CCC(=O)O 85.08
643.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-7.11 89.71 25.10 32.48 44.45 49.55
Thermo group additivity estimation: group(O2s-(Cds-O2d)H) + group(Cs-(Cds-
Cds)HHH) + group(Cd-CdCs(CO)) + group(Cds-O2d(Cds-Cds)O2s) + group(Cds-CdsHH) +
radical(Cds_P)
 S(643) S(643) [CH]=C(C)C(=O)O 85.08
644.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-19.97 82.99 25.45 35.55 47.58 52.68
Thermo group additivity estimation: group(O2s-(Cds-O2d)(Cds-Cd)) +
group(Cs-(Cds-O2d)HHH) + group(Cds-OdCsOs) + group(Cds-CdsOsH) + group(Cds-
CdsHH) + radical(Cds_P)
 S(644) S(644) [CH]=COC(C)=O 85.08
645.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-27.11 80.20 26.61 36.40 48.08 52.96
Thermo group additivity estimation: group(O2s-(Cds-O2d)(Cds-Cd)) +
group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsH) + group(Cds-CdsOsH) + group(Cds-
OdOsH) + radical((O)CJOC)
 S(645) S(645) CC=CO[C]=O 85.08
646.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-10.74 88.47 23.05 30.10 44.34 50.03
Thermo group additivity estimation: group(O2s-(Cds-O2d)H) + group(Cs-(Cds-
Cds)HHH) + group(Cds-CdsCsH) + group(Cd-Cd(CO)H) + group(Cds-O2d(Cds-Cds)O2s) +
radical(CCOJ)
 S(646) S(646) CC=CC([O])=O 85.08
647.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-122.93 80.55 19.41 30.27 43.33 47.71
Thermo group additivity estimation: group(O2s-Cs(Cds-O2d)) +
group(O2s-Cs(Cds-O2d)) + group(Cs-CsOsOsH) + group(Cds-OdCsOs) + group(Cds-
OdOsH) + ring(cyclopropanone)
 S(647) S(647) O=COC1OC1=O 102.05
648.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-130.43 79.96 20.03 30.65 43.16 48.05
Thermo group additivity estimation: group(O2s-Cs(Cds-O2d)) +
group(O2s-(Cds-O2d)H) + group(Cs-CsCsOsH) + group(Cds-OdCsOs) + group(Cds-
OdCsOs) + ring(cyclopropanone)
 S(648) S(648) O=C(O)C1OC1=O 102.05
649.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-41.68 80.72 24.49 34.47 43.78 50.94
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsH) +
group(O2s-(Cds-O2d)H) + group(Cs-CsCsOsOs) + group(Cs-CsOsHH) + group(Cds-
OdCsOs) + ring(Ethylene_oxide) + radical(C=OCOJ) + radical(CCOJ)
 S(649) S(649) [O]C(=O)C1([O])CO1 102.05
650.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-45.06 86.29 23.32 31.61 42.08 48.28
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-Cs(Cds-O2d)) +
group(O2s-(Cds-O2d)H) + group(Cs-CsOsOsH) + group(Cs-CsOsHH) + group(Cds-OdOsOs)
+ ring(Ethylene_oxide) + radical(OC=OOJ) + radical(Cs_P)
 S(650) S(650) [O]C(=O)O[C]1CO1 102.05
651.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-37.59 86.25 23.59 30.56 41.87 49.84
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-Cs(Cds-O2d)) +
group(O2s-CsH) + group(Cs-CsOsOsOs) + group(Cs-CsOsHH) + group(Cds-OdOsH) +
ring(Ethylene_oxide) + radical(CCOJ) + radical((O)CJOC)
 S(651) S(651) [O]C1(O[C]=O)CO1 102.05
652.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-4.06 86.21 26.00 36.30 46.12 52.31
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-OsCs) +
group(O2s-O2s(Cds-O2d)) + group(Cs-CsOsOsH) + group(Cs-CsOsHH) + group(Cds-
OdOsH) + ring(Ethylene_oxide) + radical(Cs_P) + radical((O)CJOC)
 S(652) S(652) O=[C]OO[C]1CO1 102.05
653.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-23.97 85.70 25.12 35.05 44.48 47.01
Thermo group additivity estimation: group(O2s-(Cds-Cd)(Cds-Cd)) +
group(O2s-O2s(Cds-Cd)) + group(O2s-O2s(Cds-O2d)) + group(Cds-CdsCsCs) +
group(Cds-CdsOsH) + group(Cds-OdOsH) + ring(Cyclopropene)
 S(653) S(653) O=COOC1=CO1 102.05
654.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-82.55 81.38 27.40 36.23 43.12 44.53
Thermo group additivity estimation: group(O2s-(Cds-Cd)(Cds-Cd)) +
group(O2s-(Cds-O2d)(Cds-Cd)) + group(O2s-(Cds-O2d)H) + group(Cds-CdsCsCs) +
group(Cds-CdsOsH) + group(Cds-OdOsOs) + ring(Cyclopropene)
 S(654) S(654) O=C(O)OC1=CO1 102.05
655.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-13.91 86.40 27.37 38.31 54.77 65.04
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsCs) +
group(Cs-CsOsOsH) + group(Cs-CsOsHH) + group(Cs-CsOsHH) + group(Cs-CsHHH) +
ring(Ethylene_oxide) + radical(Cs_P)
 S(655) S(655) CCO[C]1CO1 87.10
656.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-20.89 79.77 27.30 39.82 55.75 66.64
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsH) + group(Cs-
CsCsOsOs) + group(Cs-CsCsHH) + group(Cs-CsOsHH) + group(Cs-CsHHH) +
ring(Ethylene_oxide) + radical(CC(C)(O)OJ)
 S(656) S(656) CCC1([O])CO1 87.10
657.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
28.11 83.19 26.53 37.93 52.05 61.98
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsH) + group(Cs-
CsCsOsOs) + group(Cs-CsCsHH) + group(Cs-CsOsHH) + group(Cs-CsHHH) +
ring(Ethylene_oxide) + radical(CC(C)(O)OJ) + radical(RCCJ)
 S(657) S(657) [CH2]CC1([O])CO1 86.09
658.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
36.76 88.66 27.51 37.39 51.27 60.49
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsCs) +
group(Cs-CsOsOsH) + group(Cs-CsOsHH) + group(Cs-CsOsHH) + group(Cs-CsHHH) +
ring(Ethylene_oxide) + radical(Cs_P) + radical(CJCO)
 S(658) S(658) [CH2]CO[C]1CO1 86.09
659.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-29.13 70.25 24.59 37.73 52.25 59.12
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsCs) +
group(Cs-CsCsOsOs) + group(Cs-CsCsHH) + group(Cs-CsOsHH) + group(Cs-CsOsHH) +
polycyclic(s1_3_4_ane)
 S(659) S(659) C1CC2(CO2)O1 86.09
660.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
0.22 78.57 28.51 39.68 51.73 57.41
Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(O2s-(Cds-
Cd)(Cds-Cd)) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cds-CdsCsCs) +
group(Cds-CdsOsH) + ring(Cyclopropene)
 S(660) S(660) CCOC1=CO1 86.09
661.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
6.73 78.27 26.17 37.92 49.02 57.49
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-Cs(Cds-Cd)) +
group(Cs-CsOsOsH) + group(Cs-CsOsHH) + group(Cds-CdsOsH) + group(Cds-CdsHH) +
ring(Ethylene_oxide) + radical(Cs_P)
 S(661) S(661) C=CO[C]1CO1 85.08
662.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
9.50 77.83 26.38 36.30 48.21 56.84
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsH) + group(Cs-
CsCsOsOs) + group(Cs-CsOsHH) + group(Cds-CdsCsH) + group(Cds-CdsHH) +
ring(Ethylene_oxide) + radical(C=CC(C)(O)OJ)
 S(662) S(662) C=CC1([O])CO1 85.08
663.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
68.60 79.22 26.11 35.02 44.64 52.37
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsH) + group(Cs-
CsCsOsOs) + group(Cs-CsOsHH) + group(Cds-CdsCsH) + group(Cds-CdsHH) +
ring(Ethylene_oxide) + radical(C=CC(C)(O)OJ) + radical(Cds_P)
 S(663) S(663) [CH]=CC1([O])CO1 84.07
664.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
65.83 79.66 26.35 36.07 46.17 52.58
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-Cs(Cds-Cd)) +
group(Cs-CsOsOsH) + group(Cs-CsOsHH) + group(Cds-CdsOsH) + group(Cds-CdsHH) +
ring(Ethylene_oxide) + radical(Cs_P) + radical(Cds_P)
 S(664) S(664) [CH]=CO[C]1CO1 84.07
665.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
36.91 80.64 25.09 34.16 43.87 48.37
Thermo group additivity estimation: group(O2s-(Cds-Cd)(Cds-Cd)) +
group(O2s-(Cds-Cd)(Cds-Cd)) + group(Cds-CdsCsCs) + group(Cds-CdsOsH) +
group(Cds-CdsOsH) + group(Cds-CdsHH) + ring(Cyclopropene)
 S(665) S(665) C=COC1=CO1 84.07
666.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
108.09 80.03 27.75 36.33 44.64 47.96
Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(O2s-(Cds-
Cd)(Cds-Cd)) + group(Cs-CsOsHH) + group(Cds-CdsCsCs) + group(Cds-CdsOsH) +
group(CsJ2_singlet-CsH) + ring(Cyclopropene)
 S(666) S(666) [CH]COC1=CO1 84.07
667.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
112.13 103.96 26.76 34.13 45.42 50.37
Thermo group additivity estimation: group(O2s-(Cds-Cd)(Cds-Cd)) +
group(O2s-CsCs) + group(Cs-CsHHH) + group(Cds-CdsCsCs) + group(Cds-CdsOsH) +
group(CsJ2_singlet-CsH) + ring(Cyclopropene)
 S(667) S(667) C[C-]=[O+]C1=CO1 84.07
668.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-8.32 84.71 29.54 39.57 49.44 57.64
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsH) +
group(O2s-(Cds-Cd)H) + group(Cs-CsCsOsOs) + group(Cs-CsOsHH) + group(Cds-
CdsCsOs) + group(Cds-CdsHH) + ring(Ethylene_oxide) + radical(C=CC(C)(O)OJ) +
radical(C=C(C)OJ)
 S(668) S(668) C=C([O])C1([O])CO1 100.07
669.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-9.02 93.11 25.68 35.51 49.43 57.79
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-Cs(Cds-O2d)) +
group(Cs-CsOsOsH) + group(Cs-CsOsHH) + group(Cs-(Cds-O2d)HHH) + group(Cds-
OdCsOs) + ring(Ethylene_oxide) + radical(Cs_P) + radical(CJCO)
 S(669) S(669) [CH2]C(=O)O[C]1CO1 100.07
670.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
26.22 91.41 27.12 36.36 48.67 57.73
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-Cs(Cds-Cd)) +
group(O2s-CsH) + group(Cs-CsOsOsOs) + group(Cs-CsOsHH) + group(Cds-CdsOsH) +
group(Cds-CdsHH) + ring(Ethylene_oxide) + radical(CCOJ) + radical(C=CJO)
 S(670) S(670) C=[C]OC1([O])CO1 100.07
671.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
89.80 98.79 27.49 36.93 49.40 57.33
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-OsCs) +
group(O2s-O2s(Cds-Cd)) + group(Cs-CsOsOsH) + group(Cs-CsOsHH) + group(Cds-
CdsOsH) + group(Cds-CdsHH) + ring(Ethylene_oxide) + radical(Cs_P) +
radical(C=CJO)
 S(671) S(671) C=[C]OO[C]1CO1 100.07
672.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-2.15 88.51 27.93 37.39 49.13 57.50
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsH) + group(Cs-
CsCsOsOs) + group(Cs-(Cds-O2d)CsHH) + group(Cs-CsOsHH) + group(Cds-OdCsH) +
ring(Ethylene_oxide) + radical(CC(C)(O)OJ) + radical(CCCJ=O)
 S(672) S(672) [O]C1(C[C]=O)CO1 100.07
673.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
7.16 92.60 26.94 36.40 48.93 56.70
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsCs) +
group(Cs-CsOsOsH) + group(Cs-CsOsHH) + group(Cs-(Cds-O2d)OsHH) + group(Cds-
OdCsH) + ring(Ethylene_oxide) + radical(Cs_P) + radical(CsCJ=O)
 S(673) S(673) O=[C]CO[C]1CO1 100.07
674.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-75.06 73.56 23.71 36.29 50.46 56.53
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-Cs(Cds-O2d)) +
group(Cs-CsCsOsOs) + group(Cs-(Cds-O2d)CsHH) + group(Cs-CsOsHH) + group(Cds-
OdCsOs) + polycyclic(s1_3_4_ane)
 S(674) S(674) O=C1CC2(CO2)O1 100.07
675.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-52.33 74.13 25.14 37.74 50.10 55.27
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsCs) +
group(Cs-CsCsOsOs) + group(Cs-CsOsHH) + group(Cs-(Cds-O2d)OsHH) + group(Cds-
OdCsCs) + polycyclic(s1_3_4_ane)
 S(675) S(675) O=C1COC12CO2 100.07
676.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
38.99 86.28 29.16 39.41 51.61 59.11
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-OsCs) +
group(O2s-OsCt) + group(Cs-CsOsOsH) + group(Cs-CsOsHH) + group(Ct-CtOs) +
group(Ct-CtH) + ring(Ethylene_oxide)
 S(676) S(676) C#COOC1CO1 100.07
677.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-34.71 79.93 29.67 39.61 49.86 57.62
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-Cs(Cds-Cd)) +
group(O2s-CsH) + group(Cs-CsOsOsOs) + group(Cs-CsOsHH) + group(Ct-CtOs) +
group(Ct-CtH) + ring(Ethylene_oxide)
 S(677) S(677) C#COC1(O)CO1 100.07
678.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
59.80 90.88 28.68 38.45 49.21 53.29
Thermo group additivity estimation: group(O2s-(Cds-Cd)(Cds-Cd)) +
group(O2s-O2s(Cds-Cd)) + group(O2s-O2s(Cds-Cd)) + group(Cds-CdsCsCs) +
group(Cds-CdsOsH) + group(Cds-CdsOsH) + group(Cds-CdsHH) + ring(Cyclopropene)
 S(678) S(678) C=COOC1=CO1 100.07
679.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-15.61 83.65 28.96 39.65 49.66 53.68
Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(O2s-(Cds-
Cd)(Cds-Cd)) + group(Cs-(Cds-O2d)OsHH) + group(Cds-CdsCsCs) + group(Cds-CdsOsH)
+ group(Cds-OdCsH) + ring(Cyclopropene)
 S(679) S(679) O=CCOC1=CO1 100.07
680.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
0.26 87.14 30.32 39.37 48.46 52.62
Thermo group additivity estimation: group(O2s-(Cds-Cd)(Cds-Cd)) +
group(O2s-(Cds-Cd)(Cds-Cd)) + group(O2s-(Cds-Cd)H) + group(Cds-CdsCsCs) +
group(Cds-CdsCsCs) + group(Cds-CdsOsH) + group(Cds-CdsHH) + ring(Cyclopropene)
 S(680) S(680) C=C(O)OC1=CO1 100.07
681.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-39.13 84.61 27.53 37.24 48.95 53.42
Thermo group additivity estimation: group(O2s-(Cds-O2d)(Cds-Cd)) +
group(O2s-(Cds-Cd)(Cds-Cd)) + group(Cs-(Cds-O2d)HHH) + group(Cds-CdsCsCs) +
group(Cds-OdCsOs) + group(Cds-CdsOsH) + ring(Cyclopropene)
 S(681) S(681) CC(=O)OC1=CO1 100.07
682.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
12.69 105.17 39.11 52.94 66.72 74.75
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-OsCs) +
group(O2s-CsH) + group(O2s-CsH) + group(O2s-OsH) + group(Cs-CsCsOsOs) +
group(Cs-CsCsOsOs) + group(Cs-CsOsHH) + group(Cs-CsHHH) + ring(Ethylene_oxide) +
radical(CC(C)(O)OJ) + radical(CC(C)(O)OJ) + radical(CJCOOH)
 S(682) S(682) [CH2]C([O])(OO)C1([O])CO1 133.08
683.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
19.01 116.79 37.03 47.83 63.16 72.16
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsCs) +
group(O2s-OsCs) + group(O2s-CsH) + group(O2s-OsH) + group(Cs-CsOsOsOs) +
group(Cs-CsOsOsH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + ring(Ethylene_oxide) +
radical(CCOJ) + radical(Cs_P) + radical(CJCOOH)
 S(683) S(683) [CH2]C([O])(OO)O[C]1CO1 133.08
684.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
19.01 115.41 37.03 47.83 63.16 72.16
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsCs) +
group(O2s-OsCs) + group(O2s-CsH) + group(O2s-OsH) + group(Cs-CsOsOsOs) +
group(Cs-CsOsOsH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + ring(Ethylene_oxide) +
radical(CCOJ) + radical(Cs_P) + radical(CJCOOH)
 S(684) S(684) [CH2][C](OO)OC1([O])CO1 133.08
685.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
69.51 116.51 38.99 51.57 65.95 73.36
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-OsCs) +
group(O2s-OsCs) + group(O2s-OsCs) + group(O2s-OsH) + group(Cs-CsOsOsH) +
group(Cs-CsOsOsH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + ring(Ethylene_oxide) +
radical(Cs_P) + radical(Cs_P) + radical(CJCOOH)
 S(685) S(685) [CH2][C](OO)OO[C]1CO1 133.08
686.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-0.52 89.48 39.29 57.50 69.37 73.63
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-OsCs) +
group(O2s-OsCs) + group(O2s-OsCs) + group(O2s-OsH) + group(Cs-CsCsOsOs) +
group(Cs-CsCsOsOs) + group(Cs-CsOsHH) + group(Cs-CsHHH) + polycyclic(s1_3_4_ane)
+ radical(CJCOOH)
 S(686) S(686) [CH2]C1(OO)OOC12CO2 133.08
687.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-41.78 102.02 33.55 44.93 62.15 69.51
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsCs) +
group(O2s-CsCs) + group(O2s-OsCs) + group(O2s-OsH) + group(Cs-CsOsOsOs) +
group(Cs-CsOsOsOs) + group(Cs-CsOsHH) + group(Cs-CsHHH) + polycyclic(s1_3_4_ane)
+ radical(CJCOOH)
 S(687) S(687) [CH2]C1(OO)OC2(CO2)O1 133.08
688.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-92.82 104.05 35.41 49.71 66.58 74.95
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsCs) +
group(O2s-O2s(Cds-O2d)) + group(O2s-OsH) + group(Cs-CsOsOsH) + group(Cs-CsOsHH)
+ group(Cs-(Cds-O2d)OsHH) + group(Cds-OdCsOs) + ring(Ethylene_oxide) +
radical(Cs_P)
 S(688) S(688) O=C(CO[C]1CO1)OO 133.08
689.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-103.47 99.10 35.94 50.42 67.30 76.17
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsH) +
group(O2s-O2s(Cds-O2d)) + group(O2s-OsH) + group(Cs-CsCsOsOs) +
group(Cs-(Cds-O2d)CsHH) + group(Cs-CsOsHH) + group(Cds-OdCsOs) +
ring(Ethylene_oxide) + radical(CC(C)(O)OJ)
 S(689) S(689) [O]C1(CC(=O)OO)CO1 133.08
690.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
47.73 113.74 39.40 51.55 64.62 68.79
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-(Cds-Cd)(Cds-
Cd)) + group(O2s-OsCs) + group(O2s-O2s(Cds-Cd)) + group(O2s-OsH) + group(Cs-
CsOsOsH) + group(Cs-CsHHH) + group(Cds-CdsCsCs) + group(Cds-CdsOsH) +
ring(Cyclopropene) + radical(CJCOOH)
 S(690) S(690) [CH2]C(OO)OOC1=CO1 133.08
691.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-20.61 108.06 40.20 52.50 63.54 68.29
Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(O2s-(Cds-
Cd)(Cds-Cd)) + group(O2s-OsCs) + group(O2s-CsH) + group(O2s-OsH) + group(Cs-
CsOsOsOs) + group(Cs-CsHHH) + group(Cds-CdsCsCs) + group(Cds-CdsOsH) +
ring(Cyclopropene) + radical(CJCOOH)
 S(691) S(691) [CH2]C(O)(OO)OC1=CO1 133.08
692.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
14.88 109.32 37.19 49.60 64.80 73.44
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-OsCs) +
group(O2s-CsH) + group(O2s-CsH) + group(O2s-OsH) + group(Cs-CsCsOsOs) +
group(Cs-CsCsHH) + group(Cs-CsOsOsH) + group(Cs-CsOsHH) + ring(Ethylene_oxide) +
radical(CC(C)(O)OJ) + radical(CCOJ) + radical(Cs_P)
 S(692) S(692) [O][C](CC1([O])CO1)OO 133.08
693.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
21.86 115.94 37.18 48.21 63.67 71.89
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsCs) +
group(O2s-OsCs) + group(O2s-CsH) + group(O2s-OsH) + group(Cs-CsOsOsH) +
group(Cs-CsOsOsH) + group(Cs-CsOsHH) + group(Cs-CsOsHH) + ring(Ethylene_oxide) +
radical(CCOJ) + radical(Cs_P) + radical(Cs_P)
 S(693) S(693) [O][C](CO[C]1CO1)OO 133.08
694.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-47.37 94.92 34.65 48.35 64.63 70.78
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsCs) +
group(O2s-OsCs) + group(O2s-CsH) + group(O2s-OsH) + group(Cs-CsCsOsOs) +
group(Cs-CsCsHH) + group(Cs-CsOsOsOs) + group(Cs-CsOsHH) +
polycyclic(s1_3_4_ane) + radical(CCOJ)
 S(694) S(694) [O]C1(OO)CC2(CO2)O1 133.08
695.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-46.72 89.92 36.56 52.37 66.62 71.99
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsCs) +
group(O2s-OsCs) + group(O2s-CsH) + group(O2s-OsH) + group(Cs-CsCsOsOs) +
group(Cs-CsCsOsOs) + group(Cs-CsOsHH) + group(Cs-CsOsHH) +
polycyclic(s1_3_4_ane) + radical(CC(C)(O)OJ)
 S(695) S(695) [O]C1(OO)COC12CO2 133.08
696.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
0.85 114.94 36.97 47.73 62.42 67.11
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-O2s(Cds-Cd)) +
group(O2s-O2s(Cds-Cd)) + group(O2s-OsH) + group(Cs-(Cds-O2d)OsHH) + group(Cds-
CdsCsCs) + group(Cds-OdCsH) + group(Cds-CdsHH) + radical(CsCJ=O)
 S(696) S(696) C=C(OO)OOC[C]=O 133.08
697.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-32.28 114.33 36.05 49.02 64.21 69.54
Thermo group additivity estimation: group(O2s-O2s(Cds-Cd)) +
group(O2s-O2s(Cds-O2d)) + group(O2s-O2s(Cds-Cd)) + group(O2s-OsH) +
group(Cs-(Cds-O2d)HHH) + group(Cds-CdsCsCs) + group(Cds-OdCsOs) + group(Cds-
CdsHH) + radical(CJCO)
 S(697) S(697) [CH2]C(=O)OOC(=C)OO 133.08
698.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
26.23 111.46 36.96 48.17 63.50 71.71
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-OsCs) +
group(O2s-O2s(Cds-Cd)) + group(O2s-O2s(Cds-Cd)) + group(O2s-OsH) + group(Cs-
CsOsOsH) + group(Cs-CsOsHH) + group(Cds-CdsCsCs) + group(Cds-CdsHH) +
ring(Ethylene_oxide) + radical(Cs_P)
 S(698) S(698) C=C(OO)OO[C]1CO1 133.08
699.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-37.35 104.08 36.55 47.71 62.72 72.15
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-Cs(Cds-Cd)) +
group(O2s-CsH) + group(O2s-O2s(Cds-Cd)) + group(O2s-OsH) + group(Cs-CsOsOsOs) +
group(Cs-CsOsHH) + group(Cds-CdsCsCs) + group(Cds-CdsHH) + ring(Ethylene_oxide)
+ radical(CCOJ)
 S(699) S(699) C=C(OO)OC1([O])CO1 133.08
700.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-18.01 104.62 38.47 50.50 63.75 69.22
Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(O2s-(Cds-
Cd)(Cds-Cd)) + group(O2s-OsCs) + group(O2s-CsH) + group(O2s-OsH) + group(Cs-
CsOsOsOs) + group(Cs-CsHHH) + group(Cds-CdsCsCs) + group(Cds-CdsOsH) +
ring(Cyclopropene) + radical(CCOJ)
 S(700) S(700) CC([O])(OO)OC1=CO1 133.08
701.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-13.01 106.88 39.13 51.48 64.36 68.94
Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(O2s-(Cds-
Cd)(Cds-Cd)) + group(O2s-OsCs) + group(O2s-CsH) + group(O2s-OsH) + group(Cs-
CsOsOsH) + group(Cs-CsOsHH) + group(Cds-CdsCsCs) + group(Cds-CdsOsH) +
ring(Cyclopropene) + radical(CCOJ)
 S(701) S(701) [O]C(COC1=CO1)OO 133.08
702.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-11.51 82.87 31.63 43.87 58.05 69.22
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsCs) +
group(O2s-CsH) + group(O2s-CsH) + group(Cs-CsCsOsOs) + group(Cs-CsCsOsOs) +
group(Cs-CsOsHH) + group(Cs-CsOsHH) + ring(Ethylene_oxide) +
ring(Ethylene_oxide) + radical(CC(C)(O)OJ) + radical(CC(C)(O)OJ)
 S(702) S(702) [O]C1(C2([O])CO2)CO1 116.07
703.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-5.19 95.87 29.32 39.03 54.02 66.98
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsCs) +
group(O2s-CsCs) + group(O2s-CsH) + group(Cs-CsOsOsOs) + group(Cs-CsOsOsH) +
group(Cs-CsOsHH) + group(Cs-CsOsHH) + ring(Ethylene_oxide) +
ring(Ethylene_oxide) + radical(CCOJ) + radical(Cs_P)
 S(703) S(703) [O]C1(O[C]2CO2)CO1 116.07
704.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
45.31 96.97 31.36 42.62 57.04 68.09
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsCs) +
group(O2s-OsCs) + group(O2s-OsCs) + group(Cs-CsOsOsH) + group(Cs-CsOsOsH) +
group(Cs-CsOsHH) + group(Cs-CsOsHH) + ring(Ethylene_oxide) +
ring(Ethylene_oxide) + radical(Cs_P) + radical(Cs_P)
 S(704) S(704) C1O[C]1OO[C]1CO1 116.07
705.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-22.50 73.05 31.00 48.44 61.01 65.36
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsCs) +
group(O2s-OsCs) + group(O2s-OsCs) + group(Cs-CsCsOsOs) + group(Cs-CsCsOsOs) +
group(Cs-CsOsHH) + group(Cs-CsOsHH) + polycyclic(s1_3_4_ane) +
polycyclic(s1_3_4_ane) - ring(12dioxetane)
 S(705) S(705) C1OC12OOC21CO1 116.07
706.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-63.13 82.27 25.96 34.45 51.48 59.30
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsCs) +
group(O2s-CsCs) + group(O2s-CsCs) + group(Cs-CsOsOsOs) + group(Cs-CsOsOsOs) +
group(Cs-CsOsHH) + group(Cs-CsOsHH) + polycyclic(s1_3_4_ane) +
polycyclic(s1_3_4_ane) - ring(Cyclobutane)
 S(706) S(706) C1OC12OC1(CO1)O2 116.07
707.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
23.53 92.82 31.71 42.70 55.69 63.51
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-OsCs) +
group(O2s-(Cds-Cd)(Cds-Cd)) + group(O2s-O2s(Cds-Cd)) + group(Cs-CsOsOsH) +
group(Cs-CsOsHH) + group(Cds-CdsCsCs) + group(Cds-CdsOsH) + ring(Ethylene_oxide)
+ ring(Cyclopropene)
 S(707) S(707) C1=C(OOC2CO2)O1 116.07
708.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-44.81 87.14 32.59 43.51 54.70 62.99
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-Cs(Cds-Cd)) +
group(O2s-(Cds-Cd)(Cds-Cd)) + group(O2s-CsH) + group(Cs-CsOsOsOs) + group(Cs-
CsOsHH) + group(Cds-CdsCsCs) + group(Cds-CdsOsH) + ring(Ethylene_oxide) +
ring(Cyclopropene)
 S(708) S(708) OC1(OC2=CO2)CO1 116.07
709.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
42.32 70.80 14.35 18.34 25.82 32.05
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsH) + group(Cs-
CsOsOsH) + group(Cs-CsOsHH) + ring(Ethylene_oxide) + radical(CCOJ) +
radical(Cs_P)
 S(709) S(709) [O][C]1CO1 58.04
710.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
52.75 68.69 16.00 19.64 22.95 24.08
Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(O2s-(Cds-Cd)H)
+ group(Cds-CdsCsCs) + group(Cds-CdsHH) + radical(C=COJ) + radical(C=COJ) +
radical(Cds_P)
 C2HO2(710) C2HO2(710) [CH]=C([O])[O] 57.03
711.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
4.30 70.74 14.74 19.67 26.42 29.10
Thermo group additivity estimation: group(O2s-(Cds-O2d)H) +
group(Cs-(Cds-O2d)HHH) + group(Cds-OdCsOs) + radical(CCJ2_triplet)
 S(711) S(711) [CH]C(=O)O 58.04
712.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
88.35 71.20 15.06 20.85 25.94 29.64
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsCs) +
group(Cs-CsOsOsH) + group(Cs-CsHHH) + ring(dioxirane) + radical(Cs_P) +
radical(CJCOOH)
 S(712) S(712) [CH2][C]1OO1 58.04
713.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
51.33 79.11 15.77 19.29 28.14 31.53
Thermo group additivity estimation: group(O2s-CsH) + group(O2s-CsH) + group(Cs-
CsOsOsH) + group(Cs-CsHHH) + radical(CCOJ) + radical(CCOJ) + radical(Cs_P)
 S(713) S(713) C[C]([O])[O] 59.04
714.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
53.01 80.14 16.73 20.22 28.45 31.61
Thermo group additivity estimation: group(O2s-CsH) + group(O2s-CsH) + group(Cs-
CsOsOsH) + group(Cs-CsHHH) + radical(CCOJ) + radical(CCOJ) + radical(CJCO)
 S(714) S(714) [CH2]C([O])[O] 59.04
715.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
48.25 81.84 17.93 21.71 28.06 30.74
Thermo group additivity estimation: group(O2s-CsH) + group(O2s-CsH) + group(Cs-
CsOsOsH) + group(Cs-CsHHH) + radical(CCOJ) + radical(Cs_P) + radical(CJCO)
 S(715) S(715) [CH2][C]([O])O 59.04
716.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
67.73 96.47 22.60 26.13 34.66 37.52
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-CsH) +
group(O2s-CsH) + group(O2s-OsH) + group(Cs-CsOsOsH) + group(Cs-CsOsHH) +
radical(CCOJ) + radical(CCOJ) + radical(ROOJ) + radical(Cs_P)
 S(716) S(716) [O]OC[C]([O])[O] 90.03
717.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
64.89 97.32 22.45 25.75 34.15 37.80
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-CsH) +
group(O2s-CsH) + group(O2s-OsH) + group(Cs-CsOsOsOs) + group(Cs-CsHHH) +
radical(CCOJ) + radical(CCOJ) + radical(ROOJ) + radical(CJCOOH)
 S(717) S(717) [CH2]C([O])([O])O[O] 90.03
718.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
111.47 99.96 22.38 27.71 34.53 37.17
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-CsH) +
group(O2s-OsOs) + group(O2s-OsH) + group(Cs-CsOsOsH) + group(Cs-CsHHH) +
radical(CCOJ) + radical(ROOJ) + radical(Cs_P) + radical(CJCOOH)
 S(718) S(718) [CH2][C]([O])OO[O] 90.03
719.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-29.13 84.01 20.92 26.83 36.54 40.04
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-(Cds-O2d)H) +
group(O2s-OsH) + group(Cs-(Cds-O2d)OsHH) + group(Cds-OdCsOs) + radical(CCOJ) +
radical(ROOJ)
 S(719) S(719) [O]OCC([O])=O 90.03
720.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
62.72 95.41 25.26 30.73 43.37 47.95
Thermo group additivity estimation: group(O2s-CsH) + group(O2s-CsH) +
group(O2s-CsH) + group(Cs-CsCsOsOs) + group(Cs-CsOsHH) + group(Cs-CsHHH) +
radical(CC(C)(O)OJ) + radical(CC(C)(O)OJ) + radical(CCOJ) + radical(CJC(O)2C)
 S(720) S(720) [CH2]C([O])([O])C[O] 88.06
721.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
62.68 100.16 23.57 28.72 41.67 46.40
Thermo group additivity estimation: group(O2s-CsH) + group(O2s-CsH) +
group(O2s-CsH) + group(Cs-CsCsHH) + group(Cs-CsOsOsH) + group(Cs-CsOsHH) +
radical(CCOJ) + radical(CCOJ) + radical(CCOJ) + radical(Cs_P)
 S(721) S(721) [O]CC[C]([O])[O] 88.06
722.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
61.08 97.66 25.14 30.50 41.68 46.50
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsH) +
group(O2s-CsH) + group(Cs-CsOsOsOs) + group(Cs-CsHHH) + group(Cs-OsHHH) +
radical(CCOJ) + radical(CCOJ) + radical(CJCO) + radical(CsJOCH3)
 S(722) S(722) [CH2]OC([CH2])([O])[O] 88.06
723.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
64.24 99.52 24.06 29.81 41.49 46.14
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsH) +
group(O2s-CsH) + group(Cs-CsOsOsH) + group(Cs-CsOsHH) + group(Cs-OsHHH) +
radical(CCOJ) + radical(CCOJ) + radical(Cs_P) + radical(CsJOCC)
 S(723) S(723) [CH2]OC[C]([O])[O] 88.06
724.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-2.08 84.36 20.06 27.34 42.17 52.20
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsH) +
group(O2s-CsH) + group(Cs-CsOsOsOs) + group(Cs-CsCsHH) + group(Cs-CsOsHH) +
ring(Oxetane) + radical(CCOJ) + radical(CCOJ)
 S(724) S(724) [O]C1([O])CCO1 88.06
725.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
0.03 78.98 21.11 29.54 43.89 53.19
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsH) +
group(O2s-CsH) + group(Cs-CsCsOsOs) + group(Cs-CsOsHH) + group(Cs-CsOsHH) +
ring(Oxetane) + radical(CC(C)(O)OJ) + radical(CC(C)(O)OJ)
 S(725) S(725) [O]C1([O])COC1 88.06
726.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-5.28 87.28 24.48 35.00 46.91 51.32
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-O2s(Cds-O2d)) +
group(Cs-(Cds-O2d)HHH) + group(Cs-OsHHH) + group(Cds-OdCsOs) + radical(CJCO) +
radical(CsJOOC)
 S(726) S(726) [CH2]OOC([CH2])=O 88.06
727.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-38.58 87.59 22.36 31.77 44.29 48.89
Thermo group additivity estimation: group(O2s-Cs(Cds-O2d)) + group(O2s-CsH) +
group(Cs-OsOsHH) + group(Cs-(Cds-O2d)HHH) + group(Cds-OdCsOs) + radical(OCOJ) +
radical(CJCO)
 S(727) S(727) [CH2]C(=O)OC[O] 88.06
728.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
62.66 95.54 25.27 33.09 43.67 47.36
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsH) +
group(O2s-CsH) + group(Cs-CsOsOsH) + group(Cs-CsHHH) + group(Cs-OsOsHH) +
radical(OCOJ) + radical(CCOJ) + radical(Cs_P) + radical(CJCO)
 S(728) S(728) [CH2][C]([O])OC[O] 88.06
729.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
113.41 98.44 26.52 33.88 44.77 48.35
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsCs) +
group(O2s-CsH) + group(Cs-CsOsOsH) + group(Cs-CsHHH) + group(Cs-OsHHH) +
radical(CCOJ) + radical(Cs_P) + radical(CJCOOH) + radical(CsJOOC)
 S(729) S(729) [CH2]OO[C]([CH2])[O] 88.06
730.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
47.97 79.23 24.43 33.39 44.72 49.31
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsCs) +
group(O2s-CsH) + group(Cs-CsCsOsOs) + group(Cs-CsOsHH) + group(Cs-CsHHH) +
ring(12dioxetane) + radical(CC(C)(O)OJ) + radical(CJCOOH)
 S(730) S(730) [CH2]C1([O])COO1 88.06
731.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-1.33 80.32 22.31 33.11 44.27 49.30
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsCs) +
group(O2s-CsH) + group(Cs-CsOsOsOs) + group(Cs-CsHHH) + group(Cs-OsOsHH) +
ring(Cyclobutane) + radical(CCOJ) + radical(CJCO)
 S(731) S(731) [CH2]C1([O])OCO1 88.06
732.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-32.62 87.07 22.28 30.56 43.47 48.66
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-(Cds-O2d)H) +
group(Cs-(Cds-O2d)OsHH) + group(Cs-OsHHH) + group(Cds-OdCsOs) + radical(CCOJ) +
radical(CsJOCC)
 S(732) S(732) [CH2]OCC([O])=O 88.06
733.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-37.86 89.38 22.39 28.79 43.12 48.63
Thermo group additivity estimation: group(O2s-CsH) + group(O2s-(Cds-O2d)H) +
group(Cs-(Cds-O2d)CsHH) + group(Cs-CsOsHH) + group(Cds-OdCsOs) + radical(CCOJ) +
radical(CCOJ)
 S(733) S(733) [O]CCC([O])=O 88.06
734.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
4.59 77.56 16.75 20.55 30.02 37.68
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsH) +
group(O2s-CsH) + group(Cs-CsOsOsOs) + group(Cs-CsOsHH) + ring(Ethylene_oxide) +
radical(CCOJ) + radical(CCOJ)
 S(734) S(734) [O]C1([O])CO1 74.04
735.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-85.24 84.72 26.77 35.58 43.26 45.28
Thermo group additivity estimation: group(O2s-(Cds-O2d)(Cds-Cd)) +
group(O2s-(Cds-Cd)H) + group(O2s-(Cds-Cd)H) + group(Cds-CdsCsCs) + group(Cds-
CdsOsH) + group(Cds-OdOsH) + radical(C=COJ) + radical(C=COJ)
 S(735) S(735) [O]C([O])=COC=O 102.05
736.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-86.18 94.50 21.84 29.68 41.53 45.59
Thermo group additivity estimation: group(O2s-(Cds-O2d)H) +
group(O2s-(Cds-O2d)H) + group(Cs-(Cds-O2d)(Cds-O2d)HH) + group(Cds-OdCsOs) +
group(Cds-OdCsOs) + radical(CCOJ) + radical(CCJCO)
 S(736) S(736) [O]C(=O)[CH]C(=O)O 102.05
737.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
23.60 92.86 26.88 34.87 42.60 45.58
Thermo group additivity estimation: group(O2s-CsH) + group(O2s-CsH) +
group(O2s-(Cds-O2d)H) + group(Cs-CsCsOsOs) + group(Cs-CsHHH) + group(Cds-OdCsOs)
+ radical(C=OCOJ) + radical(C=OCOJ) + radical(CCOJ) + radical(CJC(O)2C)
 S(737) S(737) [CH2]C([O])([O])C([O])=O 102.05
738.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
17.61 100.40 23.44 28.16 40.74 44.33
Thermo group additivity estimation: group(O2s-CsH) + group(O2s-CsH) +
group(O2s-(Cds-O2d)H) + group(Cs-(Cds-O2d)CsHH) + group(Cs-CsOsOsH) + group(Cds-
OdCsOs) + radical(CCOJ) + radical(CCOJ) + radical(CCOJ) + radical(Cs_P)
 S(738) S(738) [O][C]([O])CC([O])=O 102.05
739.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
22.09 98.19 25.23 30.48 40.84 44.71
Thermo group additivity estimation: group(O2s-Cs(Cds-O2d)) + group(O2s-CsH) +
group(O2s-CsH) + group(Cs-CsOsOsOs) + group(Cs-CsHHH) + group(Cds-OdOsH) +
radical(CCOJ) + radical(CCOJ) + radical(CJCO) + radical((O)CJOC)
 S(739) S(739) [CH2]C([O])([O])O[C]=O 102.05
740.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
25.68 101.00 24.84 30.35 39.82 42.64
Thermo group additivity estimation: group(O2s-Cs(Cds-O2d)) + group(O2s-CsH) +
group(O2s-CsH) + group(Cs-CsOsOsH) + group(Cs-CsOsHH) + group(Cds-OdOsH) +
radical(CCOJ) + radical(CCOJ) + radical(Cs_P) + radical((O)CJOCC)
 S(740) S(740) [O][C]([O])CO[C]=O 102.05
741.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-62.57 89.08 25.16 36.99 46.96 50.07
Thermo group additivity estimation: group(O2s-O2s(Cds-O2d)) +
group(O2s-O2s(Cds-O2d)) + group(Cs-(Cds-O2d)HHH) + group(Cds-OdCsOs) +
group(Cds-OdOsH) + radical(CJCO) + radical((O)CJOC)
 S(741) S(741) [CH2]C(=O)OO[C]=O 102.05
742.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-72.42 96.98 24.17 30.86 38.06 40.83
Thermo group additivity estimation: group(O2s-(Cds-O2d)(Cds-O2d)) +
group(O2s-(Cds-O2d)H) + group(Cs-(Cds-O2d)HHH) + group(Cds-OdCsOs) + group(Cds-
OdOsOs) + radical(OC=OOJ) + radical(CJCO)
 S(742) S(742) [CH2]C(=O)OC([O])=O 102.05
743.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
14.62 99.62 24.81 31.80 40.70 43.36
Thermo group additivity estimation: group(O2s-Cs(Cds-O2d)) + group(O2s-CsH) +
group(O2s-(Cds-O2d)H) + group(Cs-CsOsOsH) + group(Cs-CsHHH) + group(Cds-OdOsOs)
+ radical(CCOJ) + radical(OC=OOJ) + radical(Cs_P) + radical(CJCO)
 S(743) S(743) [CH2][C]([O])OC([O])=O 102.05
744.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
56.11 100.24 27.17 35.91 44.91 47.07
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-CsH) +
group(O2s-O2s(Cds-O2d)) + group(Cs-CsOsOsH) + group(Cs-CsHHH) + group(Cds-OdOsH)
+ radical(CCOJ) + radical(Cs_P) + radical(CJCOOH) + radical((O)CJOC)
 S(744) S(744) [CH2][C]([O])OO[C]=O 102.05
745.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-71.18 88.54 23.09 31.11 41.79 45.09
Thermo group additivity estimation: group(O2s-Cs(Cds-O2d)) +
group(O2s-(Cds-O2d)H) + group(Cs-(Cds-O2d)OsHH) + group(Cds-OdCsOs) + group(Cds-
OdOsH) + radical(CCOJ) + radical((O)CJOCC)
 S(745) S(745) [O]C(=O)CO[C]=O 102.05
746.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-79.97 87.98 21.31 28.87 42.04 46.76
Thermo group additivity estimation: group(O2s-(Cds-O2d)H) +
group(O2s-(Cds-O2d)H) + group(Cs-(Cds-O2d)(Cds-O2d)HH) + group(Cds-OdCsOs) +
group(Cds-OdCsOs) + radical(CCOJ) + radical(CCOJ)
 S(746) S(746) [O]C(=O)CC([O])=O 102.05
747.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
90.52 96.62 27.60 35.91 50.80 56.88
Thermo group additivity estimation: group(O2s-CsH) + group(O2s-CsH) + group(Cs-
CsCsOsOs) + group(Cs-CsCsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) +
radical(CC(C)(O)OJ) + radical(CC(C)(O)OJ) + radical(CJC(O)2C) + radical(RCCJ)
 S(747) S(747) [CH2]CC([CH2])([O])[O] 86.09
748.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
90.47 101.37 25.29 34.18 49.03 55.19
Thermo group additivity estimation: group(O2s-CsH) + group(O2s-CsH) + group(Cs-
CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsOsOsH) + group(Cs-CsHHH) + radical(CCOJ)
+ radical(CCOJ) + radical(Cs_P) + radical(RCCJ)
 S(748) S(748) [CH2]CC[C]([O])[O] 86.09
749.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-4.80 92.66 26.15 36.21 50.65 56.99
Thermo group additivity estimation: group(O2s-Cs(Cds-O2d)) + group(Cs-CsOsHH) +
group(Cs-CsHHH) + group(Cs-(Cds-O2d)HHH) + group(Cds-OdCsOs) + radical(CJCO) +
radical(CJCO)
 S(749) S(749) [CH2]COC([CH2])=O 86.09
750.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
96.44 100.61 29.12 37.40 50.15 55.40
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsH) + group(Cs-
CsOsOsH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + radical(CCOJ)
+ radical(Cs_P) + radical(CJCO) + radical(CJCO)
 S(750) S(750) [CH2]CO[C]([CH2])[O] 86.09
751.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
28.02 79.62 26.43 37.94 52.11 62.19
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsH) + group(Cs-
CsCsOsOs) + group(Cs-CsCsHH) + group(Cs-CsOsHH) + group(Cs-CsHHH) +
ring(Oxetane) + radical(CC(C)(O)OJ) + radical(CJC(C)OC)
 S(751) S(751) [CH2]C1([O])CCO1 86.09
752.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-10.06 90.58 24.51 34.15 50.49 57.62
Thermo group additivity estimation: group(O2s-(Cds-O2d)H) + group(Cs-CsCsHH) +
group(Cs-(Cds-O2d)CsHH) + group(Cs-CsHHH) + group(Cds-OdCsOs) + radical(CCOJ) +
radical(RCCJ)
 S(752) S(752) [CH2]CCC([O])=O 86.09
753.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
130.57 92.43 27.87 35.22 42.68 47.37
Thermo group additivity estimation: group(O2s-CsH) + group(O2s-CsH) + group(Cs-
CsCsOsOs) + group(Cs-CsHHH) + group(Cds-CdsCsH) + group(Cds-CdsHH) +
radical(C=CC(C)(O)OJ) + radical(C=CC(C)(O)OJ) + radical(C=CC(O)2CJ) +
radical(Cds_P)
 S(753) S(753) [CH]=CC([CH2])([O])[O] 84.07
754.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
130.72 97.65 23.73 30.18 42.08 46.58
Thermo group additivity estimation: group(O2s-CsH) + group(O2s-CsH) +
group(Cs-(Cds-Cds)CsHH) + group(Cs-CsOsOsH) + group(Cds-CdsCsH) + group(Cds-
CdsHH) + radical(CCOJ) + radical(CCOJ) + radical(Cs_P) + radical(Cds_P)
 S(754) S(754) [CH]=CC[C]([O])[O] 84.07
755.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
30.70 86.63 25.64 34.58 44.18 48.10
Thermo group additivity estimation: group(O2s-(Cds-O2d)(Cds-Cd)) +
group(Cs-(Cds-O2d)HHH) + group(Cds-OdCsOs) + group(Cds-CdsOsH) + group(Cds-
CdsHH) + radical(CJCO) + radical(Cds_P)
 S(755) S(755) [CH]=COC([CH2])=O 84.07
756.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
98.22 93.56 26.33 34.61 44.32 48.40
Thermo group additivity estimation: group(O2s-Cs(Cds-O2d)) + group(Cs-CsOsHH) +
group(Cs-CsHHH) + group(Cs-(Cds-O2d)HHH) + group(Cds-OdCsOs) +
radical(CCsJOC(O)) + radical(CJCO) + radical(CCJ2_triplet)
 S(756) S(756) [CH][CH]OC([CH2])=O 84.07
757.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
31.36 83.16 21.49 30.58 44.79 48.20
Thermo group additivity estimation: group(O2s-(Cds-O2d)H) +
group(Cs-(Cds-O2d)(Cds-Cds)HH) + group(Cds-CdsCsH) + group(Cds-OdCsOs) +
group(Cds-CdsHH) + radical(CCOJ) + radical(Cds_P)
 S(757) S(757) [CH]=CCC([O])=O 84.07
758.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
53.66 97.92 31.31 39.77 47.46 52.64
Thermo group additivity estimation: group(O2s-CsH) + group(O2s-CsH) +
group(O2s-(Cds-Cd)H) + group(Cs-CsCsOsOs) + group(Cs-CsHHH) + group(Cds-CdsCsOs)
+ group(Cds-CdsHH) + radical(C=CC(C)(O)OJ) + radical(C=CC(C)(O)OJ) +
radical(C=C(C)OJ) + radical(C=CC(O)2CJ)
 S(758) S(758) [CH2]C([O])([O])C(=C)[O] 100.07
759.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
53.80 103.15 27.17 34.76 46.87 51.85
Thermo group additivity estimation: group(O2s-CsH) + group(O2s-CsH) +
group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsOsOsH) + group(Cds-
CdsCsOs) + group(Cds-CdsHH) + radical(C=C(C)OJ) + radical(CCOJ) + radical(CCOJ)
+ radical(Cs_P)
 S(759) S(759) C=C([O])C[C]([O])[O] 100.07
760.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
85.90 103.36 28.72 36.38 47.58 52.64
Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(O2s-CsH) +
group(O2s-CsH) + group(Cs-CsOsOsOs) + group(Cs-CsHHH) + group(Cds-CdsOsH) +
group(Cds-CdsHH) + radical(CCOJ) + radical(CCOJ) + radical(CJCO) +
radical(C=CJO)
 S(760) S(760) [CH2]C([O])([O])O[C]=C 100.07
761.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
89.23 104.59 28.43 36.41 47.88 52.27
Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(O2s-CsH) +
group(O2s-CsH) + group(Cs-CsOsOsH) + group(Cs-CsOsHH) + group(Cds-CdsOsH) +
group(Cds-CdsHH) + radical(CCOJ) + radical(CCOJ) + radical(Cs_P) +
radical(C=CJO)
 S(761) S(761) C=[C]OC[C]([O])[O] 100.07
762.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
60.26 101.94 28.95 35.50 47.81 52.44
Thermo group additivity estimation: group(O2s-CsH) + group(O2s-CsH) + group(Cs-
CsCsOsOs) + group(Cs-(Cds-O2d)CsHH) + group(Cs-CsHHH) + group(Cds-OdCsH) +
radical(CC(C)(O)OJ) + radical(CC(C)(O)OJ) + radical(CJC(O)2C) + radical(CCCJ=O)
 S(762) S(762) [CH2]C([O])([O])C[C]=O 100.07
763.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
60.21 106.69 27.26 33.50 46.11 50.90
Thermo group additivity estimation: group(O2s-CsH) + group(O2s-CsH) + group(Cs-
CsCsHH) + group(Cs-(Cds-O2d)CsHH) + group(Cs-CsOsOsH) + group(Cds-OdCsH) +
radical(CCOJ) + radical(CCOJ) + radical(Cs_P) + radical(CCCJ=O)
 S(763) S(763) [O][C]([O])CC[C]=O 100.07
764.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
1.52 85.66 24.48 37.01 48.52 54.43
Thermo group additivity estimation: group(O2s-CsH) + group(O2s-CsH) + group(Cs-
CsCsOsOs) + group(Cs-CsCsHH) + group(Cs-(Cds-O2d)CsHH) + group(Cds-OdCsCs) +
ring(Cyclobutanone) + radical(C=OCOJ) + radical(C=OCOJ)
 S(764) S(764) [O]C1([O])CCC1=O 100.07
765.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-4.43 87.08 22.74 32.38 48.49 54.79
Thermo group additivity estimation: group(O2s-CsH) + group(O2s-CsH) + group(Cs-
CsCsOsOs) + group(Cs-(Cds-O2d)CsHH) + group(Cs-(Cds-O2d)CsHH) + group(Cds-
OdCsCs) + ring(Cyclobutanone) + radical(CC(C)(O)OJ) + radical(CC(C)(O)OJ)
 S(765) S(765) [O]C1([O])CC(=O)C1 100.07
766.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
31.29 101.66 26.66 37.59 50.30 55.06
Thermo group additivity estimation: group(O2s-O2s(Cds-O2d)) + group(O2s-O2s(Cds-
Cd)) + group(Cs-(Cds-O2d)HHH) + group(Cds-OdCsOs) + group(Cds-CdsOsH) +
group(Cds-CdsHH) + radical(CJCO) + radical(C=CJO)
 S(766) S(766) [CH2]C(=O)OO[C]=C 100.07
767.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-34.40 96.59 25.58 35.21 48.33 53.20
Thermo group additivity estimation: group(O2s-Cs(Cds-O2d)) +
group(Cs-(Cds-O2d)OsHH) + group(Cs-(Cds-O2d)HHH) + group(Cds-OdCsOs) +
group(Cds-OdCsH) + radical(CJCO) + radical(CsCJ=O)
 S(767) S(767) [CH2]C(=O)OC[C]=O 100.07
768.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-36.38 102.42 26.58 34.70 45.48 50.29
Thermo group additivity estimation: group(O2s-(Cds-O2d)(Cds-O2d)) +
group(Cs-(Cds-O2d)HHH) + group(Cs-(Cds-O2d)HHH) + group(Cds-OdCsOs) + group(Cds-
OdCsOs) + radical(CJCO) + radical(CJCO)
 S(768) S(768) [CH2]C(=O)OC([CH2])=O 100.07
769.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
33.06 92.78 29.71 38.36 49.25 53.18
Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(O2s-CsH) +
group(O2s-CsH) + group(Cs-CsOsOsH) + group(Cs-CsOsHH) + group(Ct-CtOs) +
group(Ct-CtH) + radical(CCOJ) + radical(CCOJ)
 S(769) S(769) C#COCC([O])[O] 100.07
770.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
28.05 90.52 29.03 37.38 48.64 53.43
Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(O2s-CsH) +
group(O2s-CsH) + group(Cs-CsOsOsOs) + group(Cs-CsHHH) + group(Ct-CtOs) +
group(Ct-CtH) + radical(CCOJ) + radical(CCOJ)
 S(770) S(770) C#COC(C)([O])[O] 100.07
771.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
50.67 105.06 27.21 35.60 48.14 52.78
Thermo group additivity estimation: group(O2s-Cs(Cds-O2d)) + group(O2s-CsH) +
group(Cs-CsOsOsH) + group(Cs-CsHHH) + group(Cs-(Cds-O2d)HHH) + group(Cds-OdCsOs)
+ radical(CCOJ) + radical(Cs_P) + radical(CJCO) + radical(CJCO)
 S(771) S(771) [CH2][C]([O])OC([CH2])=O 100.07
772.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
149.97 112.82 28.70 36.47 48.14 52.10
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-O2s(Cds-Cd)) +
group(O2s-CsH) + group(Cs-CsOsOsH) + group(Cs-CsHHH) + group(Cds-CdsOsH) +
group(Cds-CdsHH) + radical(CCOJ) + radical(Cs_P) + radical(CJCOOH) +
radical(C=CJO)
 S(772) S(772) [CH2][C]([O])OO[C]=C 100.07
773.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
66.84 104.54 28.54 36.41 47.77 51.63
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsH) + group(Cs-
CsOsOsH) + group(Cs-(Cds-O2d)OsHH) + group(Cs-CsHHH) + group(Cds-OdCsH) +
radical(CCOJ) + radical(Cs_P) + radical(CJCO) + radical(CsCJ=O)
 S(773) S(773) [CH2][C]([O])OC[C]=O 100.07
774.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-20.01 84.78 25.31 36.76 50.06 58.08
Thermo group additivity estimation: group(O2s-Cs(Cds-O2d)) + group(O2s-CsH) +
group(Cs-CsCsOsOs) + group(Cs-(Cds-O2d)CsHH) + group(Cs-CsHHH) + group(Cds-
OdCsOs) + ring(Beta-Propiolactone) + radical(CC(C)(O)OJ) + radical(CJC(C)OC)
 S(774) S(774) [CH2]C1([O])CC(=O)O1 100.07
775.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
8.81 83.47 28.09 40.61 50.21 54.55
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsH) + group(Cs-
CsCsOsOs) + group(Cs-(Cds-O2d)OsHH) + group(Cs-CsHHH) + group(Cds-OdCsCs) +
ring(Cyclobutane) + radical(C=OCOJ) + radical(CJC(C)OC)
 S(775) S(775) [CH2]C1([O])OCC1=O 100.07
776.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-7.63 92.13 26.81 37.01 50.04 54.68
Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) +
group(O2s-(Cds-O2d)H) + group(Cs-(Cds-O2d)OsHH) + group(Cds-OdCsOs) + group(Cds-
CdsOsH) + group(Cds-CdsHH) + radical(CCOJ) + radical(C=CJO)
 S(776) S(776) C=[C]OCC([O])=O 100.07
777.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-40.32 95.91 26.09 33.57 47.56 53.12
Thermo group additivity estimation: group(O2s-(Cds-O2d)H) +
group(Cs-(Cds-O2d)CsHH) + group(Cs-(Cds-O2d)CsHH) + group(Cds-OdCsOs) +
group(Cds-OdCsH) + radical(CCOJ) + radical(CCCJ=O)
 S(777) S(777) [O]C(=O)CC[C]=O 100.07
778.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-45.56 88.66 24.94 35.12 49.58 53.50
Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(O2s-(Cds-O2d)H)
+ group(Cs-(Cds-O2d)(Cds-Cds)HH) + group(Cds-CdsCsOs) + group(Cds-OdCsOs) +
group(Cds-CdsHH) + radical(C=C(C)OJ) + radical(CCOJ)
 S(778) S(778) C=C([O])CC([O])=O 100.07
779.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
99.16 101.69 30.42 38.90 50.35 53.90
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-CsH) +
group(O2s-OsCt) + group(Cs-CsOsOsH) + group(Cs-CsHHH) + group(Ct-CtOs) +
group(Ct-CtH) + radical(CCOJ) + radical(CJCOOH)
 S(779) S(779) C#COOC([CH2])[O] 100.07
780.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
24.97 93.25 31.19 39.81 48.57 52.64
Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(O2s-CsH) +
group(O2s-CsH) + group(Cs-CsOsOsOs) + group(Cs-CsHHH) + group(Ct-CtOs) +
group(Ct-CtH) + radical(CCOJ) + radical(CJCO)
 S(780) S(780) C#COC([CH2])([O])O 100.07
781.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
50.89 97.68 32.37 42.38 56.26 64.53
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsH) +
group(O2s-CsH) + group(O2s-CsH) + group(Cs-CsCsOsOs) + group(Cs-CsCsOsOs) +
group(Cs-CsOsHH) + group(Cs-CsHHH) + ring(Ethylene_oxide) + radical(CC(C)(O)OJ)
+ radical(CC(C)(O)OJ) + radical(CC(C)(O)OJ) + radical(CJC(O)2C)
 S(781) S(781) [CH2]C([O])([O])C1([O])CO1 116.07
782.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
50.85 102.43 30.68 40.37 54.57 62.98
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsH) +
group(O2s-CsH) + group(O2s-CsH) + group(Cs-CsCsOsOs) + group(Cs-CsCsHH) +
group(Cs-CsOsOsH) + group(Cs-CsOsHH) + ring(Ethylene_oxide) +
radical(CC(C)(O)OJ) + radical(CCOJ) + radical(CCOJ) + radical(Cs_P)
 S(782) S(782) [O][C]([O])CC1([O])CO1 116.07
783.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
54.49 107.82 30.96 38.99 53.09 61.83
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsCs) +
group(O2s-CsH) + group(O2s-CsH) + group(Cs-CsOsOsOs) + group(Cs-CsOsOsH) +
group(Cs-CsOsHH) + group(Cs-CsHHH) + ring(Ethylene_oxide) + radical(CCOJ) +
radical(CCOJ) + radical(Cs_P) + radical(CJCO)
 S(783) S(783) [CH2]C([O])([O])O[C]1CO1 116.07
784.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
57.82 109.05 30.67 39.01 53.42 61.45
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsCs) +
group(O2s-CsH) + group(O2s-CsH) + group(Cs-CsOsOsH) + group(Cs-CsOsOsH) +
group(Cs-CsOsHH) + group(Cs-CsOsHH) + ring(Ethylene_oxide) + radical(CCOJ) +
radical(CCOJ) + radical(Cs_P) + radical(Cs_P)
 S(784) S(784) [O][C]([O])CO[C]1CO1 116.07
785.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-11.40 89.41 28.10 39.22 54.29 60.38
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsCs) +
group(O2s-CsH) + group(O2s-CsH) + group(Cs-CsCsOsOs) + group(Cs-CsCsHH) +
group(Cs-CsOsOsOs) + group(Cs-CsOsHH) + polycyclic(s1_3_4_ane) + radical(CCOJ) +
radical(CCOJ)
 S(785) S(785) [O]C1([O])CC2(CO2)O1 116.07
786.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-9.29 85.41 29.15 41.38 55.97 61.37
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsCs) +
group(O2s-CsH) + group(O2s-CsH) + group(Cs-CsCsOsOs) + group(Cs-CsCsOsOs) +
group(Cs-CsOsHH) + group(Cs-CsOsHH) + polycyclic(s1_3_4_ane) +
radical(CC(C)(O)OJ) + radical(CC(C)(O)OJ)
 S(786) S(786) [O]C1([O])COC12CO2 116.07
787.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-38.59 103.32 30.48 43.00 56.88 61.25
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-O2s(Cds-O2d)) +
group(Cs-(Cds-O2d)OsHH) + group(Cs-(Cds-O2d)HHH) + group(Cds-OdCsOs) +
group(Cds-OdCsH) + radical(CJCO) + radical(CsCJ=O)
 S(787) S(787) [CH2]C(=O)OOC[C]=O 116.07
788.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-71.73 102.70 29.59 44.21 58.59 63.70
Thermo group additivity estimation: group(O2s-O2s(Cds-O2d)) +
group(O2s-O2s(Cds-O2d)) + group(Cs-(Cds-O2d)HHH) + group(Cs-(Cds-O2d)HHH) +
group(Cds-OdCsOs) + group(Cds-OdCsOs) + radical(CJCO) + radical(CJCO)
 S(788) S(788) [CH2]C(=O)OOC([CH2])=O 116.07
789.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-13.21 99.84 30.43 43.53 57.73 65.94
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-OsCs) +
group(O2s-O2s(Cds-O2d)) + group(Cs-CsOsOsH) + group(Cs-CsOsHH) +
group(Cs-(Cds-O2d)HHH) + group(Cds-OdCsOs) + ring(Ethylene_oxide) +
radical(Cs_P) + radical(CJCO)
 S(789) S(789) [CH2]C(=O)OO[C]1CO1 116.07
790.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-46.74 99.87 28.02 37.79 53.49 63.47
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-Cs(Cds-O2d)) +
group(O2s-CsH) + group(Cs-CsOsOsOs) + group(Cs-CsOsHH) + group(Cs-(Cds-O2d)HHH)
+ group(Cds-OdCsOs) + ring(Ethylene_oxide) + radical(CCOJ) + radical(CJCO)
 S(790) S(790) [CH2]C(=O)OC1([O])CO1 116.07
791.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
22.96 99.99 32.67 42.22 54.15 58.50
Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(O2s-(Cds-
Cd)(Cds-Cd)) + group(O2s-CsH) + group(O2s-CsH) + group(Cs-CsOsOsH) + group(Cs-
CsOsHH) + group(Cds-CdsCsCs) + group(Cds-CdsOsH) + ring(Cyclopropene) +
radical(CCOJ) + radical(CCOJ)
 S(791) S(791) [O]C([O])COC1=CO1 116.07
792.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
17.96 97.73 31.98 41.24 53.54 58.75
Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(O2s-(Cds-
Cd)(Cds-Cd)) + group(O2s-CsH) + group(O2s-CsH) + group(Cs-CsOsOsOs) + group(Cs-
CsHHH) + group(Cds-CdsCsCs) + group(Cds-CdsOsH) + ring(Cyclopropene) +
radical(CCOJ) + radical(CCOJ)
 S(792) S(792) CC([O])([O])OC1=CO1 116.07
793.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
54.49 107.82 30.96 38.99 53.09 61.83
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsCs) +
group(O2s-CsH) + group(O2s-CsH) + group(Cs-CsOsOsOs) + group(Cs-CsOsOsH) +
group(Cs-CsOsHH) + group(Cs-CsHHH) + ring(Ethylene_oxide) + radical(CCOJ) +
radical(CCOJ) + radical(Cs_P) + radical(CJCO)
 S(793) S(793) [CH2][C]([O])OC1([O])CO1 116.07
794.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
105.48 111.00 32.49 42.36 55.71 62.92
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-OsCs) +
group(O2s-OsCs) + group(O2s-CsH) + group(Cs-CsOsOsH) + group(Cs-CsOsOsH) +
group(Cs-CsOsHH) + group(Cs-CsHHH) + ring(Ethylene_oxide) + radical(CCOJ) +
radical(Cs_P) + radical(Cs_P) + radical(CJCOOH)
 S(794) S(794) [CH2][C]([O])OO[C]1CO1 116.07
795.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
36.91 84.98 31.87 46.53 58.64 63.02
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-OsCs) +
group(O2s-OsCs) + group(O2s-CsH) + group(Cs-CsCsOsOs) + group(Cs-CsCsOsOs) +
group(Cs-CsOsHH) + group(Cs-CsHHH) + polycyclic(s1_3_4_ane) +
radical(CC(C)(O)OJ) + radical(CJCOOH)
 S(795) S(795) [CH2]C1([O])OOC12CO2 116.07
796.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-6.29 94.43 27.41 36.13 52.11 59.14
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsCs) +
group(O2s-CsCs) + group(O2s-CsH) + group(Cs-CsOsOsOs) + group(Cs-CsOsOsOs) +
group(Cs-CsOsHH) + group(Cs-CsHHH) + polycyclic(s1_3_4_ane) + radical(CCOJ) +
radical(CJCO)
 S(796) S(796) [CH2]C1([O])OC2(CO2)O1 116.07
797.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-39.04 96.59 28.99 39.71 55.32 63.95
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsCs) +
group(O2s-(Cds-O2d)H) + group(Cs-CsOsOsH) + group(Cs-CsOsHH) +
group(Cs-(Cds-O2d)OsHH) + group(Cds-OdCsOs) + ring(Ethylene_oxide) +
radical(CCOJ) + radical(Cs_P)
 S(797) S(797) [O]C(=O)CO[C]1CO1 116.07
798.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-49.69 91.65 29.51 40.42 56.04 65.19
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsH) +
group(O2s-(Cds-O2d)H) + group(Cs-CsCsOsOs) + group(Cs-(Cds-O2d)CsHH) + group(Cs-
CsOsHH) + group(Cds-OdCsOs) + ring(Ethylene_oxide) + radical(CC(C)(O)OJ) +
radical(CCOJ)
 S(798) S(798) [O]C(=O)CC1([O])CO1 116.07
799.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
83.70 108.23 32.91 42.26 54.42 58.30
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-(Cds-Cd)(Cds-
Cd)) + group(O2s-O2s(Cds-Cd)) + group(O2s-CsH) + group(Cs-CsOsOsH) + group(Cs-
CsHHH) + group(Cds-CdsCsCs) + group(Cds-CdsOsH) + ring(Cyclopropene) +
radical(CCOJ) + radical(CJCOOH)
 S(799) S(799) [CH2]C([O])OOC1=CO1 116.07
800.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
14.87 100.47 34.13 43.67 53.46 57.96
Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(O2s-(Cds-
Cd)(Cds-Cd)) + group(O2s-CsH) + group(O2s-CsH) + group(Cs-CsOsOsOs) + group(Cs-
CsHHH) + group(Cds-CdsCsCs) + group(Cds-CdsOsH) + ring(Cyclopropene) +
radical(CCOJ) + radical(CJCO)
 S(800) S(800) [CH2]C([O])(O)OC1=CO1 116.07
801.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
142.07 43.71 7.06 6.85 7.13 7.58
Thermo library: primaryThermoLibrary + radical(CJ3)
 CH(801) CH(801) [CH] 13.02
802.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
45.72 67.42 15.25 19.94 27.10 30.69
Thermo group additivity estimation: group(O2s-CsCs) + group(Cs-OsHHH) +
group(Cs-OsHHH) + radical(CsJOCH3) + radical(CsJOCH3)
 C2H4O(802) C2H4O(802) [CH2]O[CH2] 44.05
803.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
71.39 76.99 17.79 24.52 32.34 36.47
Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(Cs-OsHHH) +
group(Cds-CdsOsH) + group(Cds-CdsHH) + radical(C=COCJ) + radical(C=CJO)
 C3H4O(803) C3H4O(803) [CH2]O[C]=C 56.06
804.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
44.08 76.88 18.63 23.73 31.57 35.75
Thermo group additivity estimation: group(Cs-(Cds-O2d)CsHH) + group(Cs-CsHHH) +
group(Cds-OdCsH) + radical(CJCC=O) + radical(CCCJ=O)
 C3H4O(804) C3H4O(804) [CH2]C[C]=O 56.06
805.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
24.78 71.94 18.36 24.77 32.38 37.19
Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(Cs-(Cds-
Cds)HHH) + group(Cds-CdsCsOs) + group(Cds-CdsHH) + radical(C=C(C)OJ) +
radical(C=C(O)CJ)
 C3H4O(805) C3H4O(805) [CH2]C(=C)[O] 56.06
806.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
130.76 71.47 16.27 22.39 31.64 36.37
Thermo group additivity estimation: group(Cs-CsCsHH) + group(Cs-CsHHH) +
group(Cs-CsHHH) + radical(RCCJ) + radical(CCJ2_triplet)
 C3H5(806) C3H5(806) [CH]C[CH2] 41.07
807.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
12.74 56.71 13.33 22.04 34.57 41.04
Thermo group additivity estimation: group(Cs-CsCsHH) + group(Cs-CsCsHH) +
group(Cs-CsCsHH) + ring(Cyclopropane)
 C1CC1(807) C1CC1(807) C1CC1 42.08
808.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
119.01 75.84 14.98 20.20 30.13 35.04
Thermo group additivity estimation: group(Cs-CsCsHH) + group(Cs-CsHHH) +
group(Cs-CsHHH) + radical(CCJC) + radical(RCCJ) + radical(RCCJ)
 C3H5(808) C3H5(808) [CH2][CH][CH2] 41.07
809.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
40.07 86.65 23.90 31.96 44.45 50.77
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsH) + group(Cs-
CsCsHH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + radical(ROOJ) + radical(RCCJ)
 S(809) S(809) [CH2]CCO[O] 74.08
810.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-0.16 89.54 28.98 38.57 51.25 56.98
Thermo group additivity estimation: group(O2s-Cs(Cds-O2d)) + group(Cs-CsCsOsH) +
group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cds-OdOsH) + radical(CJC(C)OC) +
radical(CJC(C)OC)
 S(810) S(810) [CH2]C([CH2])OC=O 86.09
811.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-13.13 91.25 29.05 38.20 51.08 56.90
Thermo group additivity estimation: group(O2s-(Cds-O2d)H) +
group(Cs-(Cds-O2d)CsCsH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cds-OdCsOs)
+ radical(CJC(C)C=O) + radical(CJC(C)C=O)
 S(811) S(811) [CH2]C([CH2])C(=O)O 86.09
812.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-1.99 91.18 26.16 36.11 49.81 55.80
Thermo group additivity estimation: group(O2s-Cs(Cds-O2d)) + group(Cs-CsCsHH) +
group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cds-OdOsH) + radical(RCCJ) +
radical((O)CJOCC)
 S(812) S(812) [CH2]CCO[C]=O 86.09
814.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
82.54 67.33 17.12 23.59 34.70 39.92
Thermo group additivity estimation: group(Cs-CsCsHH) + group(Cs-CsHHH) +
group(CsJ2_singlet-CsH)
 C3H6(814) C3H6(814) [CH]CC 42.08
815.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
39.15 86.33 24.38 32.88 44.83 50.86
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsH) + group(Cs-
CsCsOsH) + group(Cs-CsHHH) + group(Cs-CsHHH) + radical(ROOJ) + radical(CJCOOH)
 S(815) S(815) [CH2]C(C)O[O] 74.08
816.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
38.95 88.03 24.04 31.82 44.40 50.68
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsH) + group(Cs-
CsCsHH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + radical(ROOJ) + radical(CCJCOOH)
 S(816) S(816) C[CH]CO[O] 74.08
817.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
16.50 76.33 22.47 33.41 50.42 60.06
Thermo group additivity estimation: group(Cs-CsCsCsH) + group(Cs-CsHHH) +
group(Cs-CsHHH) + group(Cs-CsHHH) + radical(Isobutyl)
 C4H9(817) C4H9(817) [CH2]C(C)C 57.11
818.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
16.09 80.42 21.72 31.77 49.74 58.90
Thermo group additivity estimation: group(Cs-CsCsHH) + group(Cs-CsCsHH) +
group(Cs-CsHHH) + group(Cs-CsHHH) + radical(RCCJC)
 C4H9(818) C4H9(818) C[CH]CC 57.11
819.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-12.00 80.60 24.63 34.17 48.51 55.50
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsH) + group(Cs-
CsCsOsH) + group(Cs-CsHHH) + group(Cs-CsHHH) + radical(ROOJ)
 S(819) S(819) CC(C)O[O] 75.09
820.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
3.06 86.11 26.42 36.37 49.89 55.89
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsH) + group(Cs-
CsCsOsH) + group(Cs-CsHHH) + group(Cs-CsHHH) + radical(CJCOOH)
 S(820) S(820) [CH2]C(C)OO 75.09
821.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
2.85 87.81 25.99 35.47 49.30 55.78
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsH) + group(Cs-
CsCsHH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + radical(CCJCOOH)
 S(821) S(821) C[CH]COO 75.09
822.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
3.70 95.02 31.14 43.97 62.49 70.55
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsCs) +
group(Cs-CsCsOsH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cs-OsHHH) +
radical(CJCOOH)
 S(822) S(822) [CH2]C(C)OOC 89.11
823.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
3.50 96.71 30.78 43.04 61.89 70.49
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsCs) +
group(Cs-CsCsHH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cs-OsHHH) +
radical(CCJCOOH)
 S(823) S(823) C[CH]COOC 89.11
824.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-15.21 77.61 22.32 30.92 43.07 49.37
Thermo group additivity estimation: group(O2s-CsH) + group(Cs-CsCsOsH) +
group(Cs-CsHHH) + group(Cs-CsHHH) + radical(CJCO)
 C3H7O(824) C3H7O(824) [CH2]C(C)O 59.09
825.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-15.27 79.90 20.54 29.13 42.20 48.98
Thermo group additivity estimation: group(O2s-CsH) + group(Cs-CsCsHH) +
group(Cs-CsOsHH) + group(Cs-CsHHH) + radical(CCJCO)
 C3H7O(825) C3H7O(825) C[CH]CO 59.09
826.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
32.36 92.06 24.02 33.01 50.74 59.61
Thermo group additivity estimation: group(O2s-CsH) + group(Cs-CsCsHH) +
group(Cs-CsCsHH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + radical(CCOJ) +
radical(RCCJC)
 C4H8O(826) C4H8O(826) C[CH]CC[O] 72.11
827.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
32.77 89.34 24.85 34.63 51.55 60.76
Thermo group additivity estimation: group(O2s-CsH) + group(Cs-CsCsCsH) +
group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + radical(CCOJ) +
radical(Isobutyl)
 C4H8O(827) C4H8O(827) [CH2]C(C)C[O] 72.11
828.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
35.12 89.59 24.54 35.06 51.12 59.14
Thermo group additivity estimation: group(O2s-CsCs) + group(Cs-CsCsHH) +
group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cs-OsHHH) + radical(CCJCO) +
radical(CsJOCC)
 C4H8O(828) C4H8O(828) [CH2]OC[CH]C 72.11
829.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
34.98 85.51 29.27 39.24 52.72 59.62
Thermo group additivity estimation: group(O2s-CsCs) +
longDistanceInteraction_noncyclic(OsCs-ST) + group(Cs-CsCsOsH) + group(Cs-CsHHH)
+ group(Cs-CsHHH) + group(Cs-OsHHH) + radical(CJC(C)OC) + radical(CsJOCC2)
 C4H8O(829) C4H8O(829) [CH2]OC([CH2])C 72.11
830.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-27.81 71.98 22.00 34.45 52.85 65.27
Thermo group additivity estimation: group(O2s-CsCs) + group(Cs-CsCsOsH) +
group(Cs-CsCsHH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + ring(Oxetane)
 C4H8O(830) C4H8O(830) CC1CCO1 72.11
831.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-26.98 70.55 21.77 34.15 52.75 65.39
Thermo group additivity estimation: group(O2s-CsCs) + group(Cs-CsCsCsH) +
group(Cs-CsOsHH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + ring(Oxetane)
 C4H8O(831) C4H8O(831) CC1COC1 72.11
832.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-25.73 82.81 23.86 34.05 51.18 59.32
Thermo group additivity estimation: group(O2s-CsCs) + group(Cs-(Cds-Cds)OsHH) +
group(Cs-OsHHH) + group(Cds-CdsCsH) + group(Cds-CdsHH)
 C4H8O(832) C4H8O(832) C=CCOC 72.11
833.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-37.59 84.33 24.87 35.48 51.39 59.13
Thermo group additivity estimation: group(O2s-CsH) + group(Cs-(Cds-Cds)CsHH) +
group(Cs-CsOsHH) + group(Cds-CdsCsH) + group(Cds-CdsHH)
 C4H8O(833) C4H8O(833) C=CCCO 72.11
834.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-62.81 76.60 22.18 31.51 46.31 53.80
Thermo group additivity estimation: group(O2s-CsH) + group(Cs-CsCsHH) +
group(Cs-CsOsHH) + group(Cs-CsHHH)
 CCCO(834) CCCO(834) CCCO 60.10
835.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-65.88 73.97 22.13 31.89 46.47 53.95
Thermo group additivity estimation: group(O2s-CsH) + group(Cs-CsCsOsH) +
group(Cs-CsHHH) + group(Cs-CsHHH)
 C3H8O(835) C3H8O(835) CC(C)O 60.10
836.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
39.66 75.98 21.07 29.16 40.38 45.98
Thermo group additivity estimation: group(O2s-CsH) + group(Cs-CsCsOsH) +
group(Cs-CsHHH) + group(Cs-CsHHH) + radical(CC(C)OJ) + radical(CJCO)
 C3H6O(836) C3H6O(836) [CH2]C(C)[O] 58.08
837.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
38.48 80.80 18.58 25.79 38.88 45.28
Thermo group additivity estimation: group(O2s-CsH) + group(Cs-CsCsHH) +
group(Cs-CsOsHH) + group(Cs-CsHHH) + radical(CCOJ) + radical(CCJCO)
 C3H6O(837) C3H6O(837) C[CH]C[O] 58.08
838.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-0.63 84.15 24.99 34.25 48.23 55.17
Thermo group additivity estimation: group(Cs-(Cds-O2d)CsCsH) + group(Cs-CsHHH) +
group(Cs-CsHHH) + group(Cds-OdCsH) + radical(CJC(C)C=O)
 C4H7O(838) C4H7O(838) [CH2]C(C)C=O 71.10
839.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-2.22 85.35 22.68 32.15 47.63 54.76
Thermo group additivity estimation: group(Cs-CsCsHH) + group(Cs-(Cds-O2d)CsHH) +
group(Cs-CsHHH) + group(Cds-OdCsH) + radical(CCJCC=O)
 C4H7O(839) C4H7O(839) C[CH]CC=O 71.10
840.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
38.95 108.95 30.32 39.94 57.38 65.34
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-CsH) +
group(O2s-OsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsOsOsH) +
group(Cs-CsHHH) + radical(CCOJ) + radical(ROOJ) + radical(RCCJC)
 S(840) S(840) C[CH]CC([O])O[O] 103.10
841.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
39.36 106.23 31.10 41.57 58.20 66.45
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-CsH) +
group(O2s-OsH) + group(Cs-CsCsCsH) + group(Cs-CsOsOsH) + group(Cs-CsHHH) +
group(Cs-CsHHH) + radical(CCOJ) + radical(ROOJ) + radical(Isobutyl)
 S(841) S(841) [CH2]C(C)C([O])O[O] 103.10
842.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
44.42 103.65 33.24 44.12 58.49 65.45
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-OsCs) +
group(O2s-OsH) + group(Cs-CsCsHH) + group(Cs-CsOsHH) + group(Cs-CsHHH) +
group(Cs-OsOsHH) + radical(ROOJ) + radical(CCJCO) + radical(OCJO)
 S(842) S(842) C[CH]CO[CH]O[O] 103.10
843.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
44.95 101.57 36.13 46.41 59.37 65.65
Thermo group additivity estimation: group(O2s-CsCs) +
longDistanceInteraction_noncyclic(OsCs-ST) + group(O2s-OsCs) + group(O2s-OsH) +
group(Cs-CsCsOsH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cs-OsOsHH) +
radical(ROOJ) + radical(CJC(C)OC) + radical(OCJO)
 S(843) S(843) [CH2]C(C)O[CH]O[O] 103.10
844.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-21.22 87.50 28.30 41.39 59.49 70.99
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-OsCs) +
group(O2s-OsH) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CsOsOsH) +
group(Cs-CsHHH) + ring(Oxetane) + radical(ROOJ)
 S(844) S(844) CC1CC(O[O])O1 103.10
845.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-20.39 87.45 28.07 41.09 59.38 71.12
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-OsCs) +
group(O2s-OsH) + group(Cs-CsCsCsH) + group(Cs-CsOsOsH) + group(Cs-CsOsHH) +
group(Cs-CsHHH) + ring(Oxetane) + radical(ROOJ)
 S(845) S(845) CC1COC1O[O] 103.10
846.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-54.48 97.03 31.05 45.84 63.19 69.74
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-O2s(Cds-O2d)) +
group(Cs-CsCsOsH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cds-OdOsH) +
radical(CJCOOH)
 S(846) S(846) [CH2]C(C)OOC=O 103.10
847.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-54.69 98.73 30.68 44.81 62.85 69.52
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-O2s(Cds-O2d)) +
group(Cs-CsCsHH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cds-OdOsH) +
radical(CCJCOOH)
 S(847) S(847) C[CH]COOC=O 103.10
848.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-17.21 95.47 31.49 44.75 59.36 66.42
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-OsCs) +
group(O2s-OsH) + group(Cs-(Cds-Cds)OsHH) + group(Cs-OsOsHH) + group(Cds-CdsCsH)
+ group(Cds-CdsHH) + radical(ROOJ)
 S(848) S(848) C=CCOCO[O] 103.10
849.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-31.00 101.23 31.11 42.54 57.84 64.94
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-CsH) +
group(O2s-OsH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsOsOsH) + group(Cds-CdsCsH)
+ group(Cds-CdsHH) + radical(ROOJ)
 S(849) S(849) C=CCC(O)O[O] 103.10
850.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-66.96 85.95 23.24 33.97 50.49 57.12
Thermo group additivity estimation: group(O2s-Cs(Cds-O2d)) + group(Cs-(Cds-
Cds)OsHH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + group(Cds-OdOsH)
 S(850) S(850) C=CCOC=O 86.09
851.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-75.58 82.35 25.93 36.30 50.80 56.28
Thermo group additivity estimation: group(O2s-(Cds-O2d)(Cds-Cd)) +
group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsOs) + group(Cds-CdsHH) + group(Cds-
OdOsH)
 S(851) S(851) C=C(C)OC=O 86.09
852.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-74.25 81.23 26.05 37.21 51.29 57.02
Thermo group additivity estimation: group(O2s-(Cds-O2d)(Cds-Cd)) +
group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsH) + group(Cds-CdsOsH) + group(Cds-
OdOsH)
 S(852) S(852) CC=COC=O 86.09
853.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-51.82 89.52 23.68 32.53 47.27 53.82
Thermo group additivity estimation: group(O2s-Cs(Cds-O2d)) + group(Cs-OsHHH) +
group(Cd-Cd(CO)H) + group(Cds-O2d(Cds-Cds)O2s) + group(Cds-CdsHH)
 S(853) S(853) C=CC(=O)OC 86.09
854.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-81.49 82.24 23.63 35.24 51.61 56.47
Thermo group additivity estimation: group(O2s-(Cds-O2d)H) +
group(Cs-(Cds-O2d)(Cds-Cds)HH) + group(Cds-CdsCsH) + group(Cds-OdCsOs) +
group(Cds-CdsHH)
 S(854) S(854) C=CCC(=O)O 86.09
855.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-66.20 88.32 25.28 33.84 47.89 54.09
Thermo group additivity estimation: group(O2s-(Cds-O2d)H) + group(Cs-(Cds-
Cds)HHH) + group(Cd-CdCs(CO)) + group(Cds-O2d(Cds-Cds)O2s) + group(Cds-CdsHH)
 S(855) S(855) C=C(C)C(=O)O 86.09
856.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-64.49 88.94 25.01 33.52 47.64 53.84
Thermo group additivity estimation: group(O2s-(Cds-O2d)H) + group(Cs-(Cds-
Cds)HHH) + group(Cds-CdsCsH) + group(Cd-Cd(CO)H) + group(Cds-O2d(Cds-Cds)O2s)
 S(856) S(856) CC=CC(=O)O 86.09
857.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-79.07 81.60 25.64 36.89 51.04 57.21
Thermo group additivity estimation: group(O2s-(Cds-O2d)(Cds-Cd)) +
group(Cs-(Cds-O2d)HHH) + group(Cds-OdCsOs) + group(Cds-CdsOsH) + group(Cds-
CdsHH)
 S(857) S(857) C=COC(C)=O 86.09
858.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-11.52 90.47 23.81 33.58 50.21 57.52
Thermo group additivity estimation: group(O2s-(Cds-O2d)H) + group(Cs-CsCsHH) +
group(Cs-(Cds-O2d)CsHH) + group(Cs-CsHHH) + group(Cds-OdCsOs) + radical(CCOJ) +
radical(CCJCC=O)
 S(858) S(858) C[CH]CC([O])=O 86.09
859.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-9.93 89.27 26.27 35.47 51.02 57.74
Thermo group additivity estimation: group(O2s-(Cds-O2d)H) +
group(Cs-(Cds-O2d)CsCsH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cds-OdCsOs)
+ radical(CCOJ) + radical(CJC(C)C=O)
 S(859) S(859) [CH2]C(C)C([O])=O 86.09
860.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-3.45 91.06 25.32 35.60 49.45 55.64
Thermo group additivity estimation: group(O2s-Cs(Cds-O2d)) + group(Cs-CsCsHH) +
group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cds-OdOsH) + radical(CCJCO) +
radical((O)CJOCC)
 S(860) S(860) C[CH]CO[C]=O 86.09
861.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-3.91 89.26 28.43 37.97 50.08 55.94
Thermo group additivity estimation: group(O2s-Cs(Cds-O2d)) + group(Cs-CsCsOsH) +
group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cds-OdOsH) + radical(CJC(C)OC) +
radical((O)CJOCC2)
 S(861) S(861) [CH2]C(C)O[C]=O 86.09
862.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
12.37 87.12 27.94 41.65 62.80 74.27
Thermo group additivity estimation: group(Cs-CsCsCsH) + group(Cs-CsCsHH) +
longDistanceInteraction_noncyclic(CsCs-ST) + group(Cs-CsHHH) + group(Cs-CsHHH) +
group(Cs-CsHHH) + radical(Isobutyl)
 C5H11(862) C5H11(862) [CH2]C(C)CC 71.14
863.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
11.16 89.84 27.21 40.01 62.11 73.14
Thermo group additivity estimation: group(Cs-CsCsHH) + group(Cs-CsCsHH) +
group(Cs-CsCsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + radical(RCCJC)
 C5H11(863) C5H11(863) C[CH]CCC 71.14
864.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
60.15 93.26 26.41 38.17 58.29 68.61
Thermo group additivity estimation: group(Cs-CsCsHH) + group(Cs-CsCsHH) +
group(Cs-CsCsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + radical(RCCJC) +
radical(RCCJ)
 C5H10(864) C5H10(864) [CH2]CC[CH]C 70.13
865.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
61.36 90.54 27.17 39.75 59.10 69.61
Thermo group additivity estimation: group(Cs-CsCsCsH) + group(Cs-CsCsHH) +
longDistanceInteraction_noncyclic(CsCs-ST) + group(Cs-CsHHH) + group(Cs-CsHHH) +
group(Cs-CsHHH) + radical(Isobutyl) + radical(RCCJ)
 C5H10(865) C5H10(865) [CH2]CC([CH2])C 70.13
866.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-5.04 83.03 26.02 39.16 59.22 68.94
Thermo group additivity estimation: group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) +
group(Cs-CsHHH) + group(Cds-CdsCsH) + group(Cds-CdsHH)
 C5H10(866) C5H10(866) C=CCCC 70.13
867.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
100.40 89.55 24.24 34.42 51.29 59.82
Thermo group additivity estimation: group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) +
group(Cs-CsHHH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + radical(RCCJC) +
radical(Cds_P)
 C5H8(867) C5H8(867) [CH]=CC[CH]C 68.12
868.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
101.06 86.83 24.98 36.09 52.01 60.88
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) + group(Cs-CsHHH) +
group(Cs-CsHHH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + radical(Isobutyl) +
radical(Cds_P)
 C5H8(868) C5H8(868) [CH]=CC([CH2])C 68.12
869.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
25.41 79.98 23.24 34.89 51.84 60.00
Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)HH) + group(Cds-
CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + group(Cds-CdsHH)
 C5H8(869) C5H8(869) C=CCC=C 68.12
870.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
23.49 95.04 27.65 38.97 56.11 64.98
Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(Cs-CsCsHH) +
group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + group(Cds-CdsCsOs) + group(Cds-
CdsHH) + radical(C=C(C)OJ) + radical(RCCJC)
 C5H8O(870) C5H8O(870) C=C([O])C[CH]C 84.12
871.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
24.15 92.32 28.41 40.67 56.79 66.15
Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(Cs-(Cds-
Cds)CsCsH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cds-CdsCsOs) + group(Cds-
CdsHH) + radical(C=C(C)OJ) + radical(Isobutyl)
 C5H8O(871) C5H8O(871) [CH2]C(C)C(=C)[O] 84.12
872.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
60.11 94.65 28.90 41.65 57.45 65.28
Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(Cs-CsCsHH) +
group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cds-CdsOsH) + group(Cds-CdsHH) +
radical(CCJCO) + radical(C=CJO)
 C5H8O(872) C5H8O(872) C=[C]OC[CH]C 84.12
873.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
60.14 92.58 31.78 43.98 58.30 65.51
Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(Cs-CsCsOsH) +
group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cds-CdsOsH) + group(Cds-CdsHH) +
radical(CJC(C)OC) + radical(C=CJO)
 C5H8O(873) C5H8O(873) [CH2]C(C)O[C]=C 84.12
874.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
29.90 98.58 27.72 37.79 55.17 64.11
Thermo group additivity estimation: group(Cs-CsCsHH) + group(Cs-CsCsHH) +
group(Cs-(Cds-O2d)CsHH) + group(Cs-CsHHH) + group(Cds-OdCsH) + radical(RCCJC) +
radical(CCCJ=O)
 C5H8O(874) C5H8O(874) C[CH]CC[C]=O 84.12
875.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
30.31 95.86 28.49 39.42 56.00 65.22
Thermo group additivity estimation: group(Cs-CsCsCsH) + group(Cs-(Cds-O2d)CsHH)
+ group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cds-OdCsH) + radical(Isobutyl) +
radical(CCCJ=O)
 C5H8O(875) C5H8O(875) [CH2]C(C)C[C]=O 84.12
876.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-30.63 80.55 23.61 37.11 57.26 66.76
Thermo group additivity estimation: group(Cs-(Cds-O2d)CsCsH) + group(Cs-CsCsHH)
+ group(Cs-(Cds-O2d)CsHH) + group(Cs-CsHHH) + group(Cds-OdCsCs) +
ring(Cyclobutanone)
 C5H8O(876) C5H8O(876) CC1CCC1=O 84.12
877.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-31.44 80.03 23.39 36.93 57.34 66.89
Thermo group additivity estimation: group(Cs-CsCsCsH) + group(Cs-(Cds-O2d)CsHH)
+ group(Cs-(Cds-O2d)CsHH) + group(Cs-CsHHH) + group(Cds-OdCsCs) +
ring(Cyclobutanone)
 C5H8O(877) C5H8O(877) CC1CC(=O)C1 84.12
878.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
2.32 78.14 30.99 44.43 59.40 66.46
Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(Cs-CsCsOsH) +
group(Cs-CsHHH) + group(Cs-CsHHH) + group(Ct-CtOs) + group(Ct-CtH)
 C5H8O(878) C5H8O(878) C#COC(C)C 84.12
879.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
5.39 80.77 31.03 44.06 59.19 66.31
Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(Cs-CsCsHH) +
group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Ct-CtOs) + group(Ct-CtH)
 C5H8O(879) C5H8O(879) C#COCCC 84.12
880.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-13.23 83.71 28.78 42.66 58.50 66.36
Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(Cs-(Cds-
Cds)OsHH) + group(Cds-CdsCsH) + group(Cds-CdsOsH) + group(Cds-CdsHH) +
group(Cds-CdsHH)
 C5H8O(880) C5H8O(880) C=CCOC=C 84.12
881.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-24.54 89.78 26.99 38.54 56.72 65.02
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsHH) +
group(Cs-(Cds-O2d)CsHH) + group(Cds-CdsCsH) + group(Cds-OdCsH) + group(Cds-
CdsHH)
 C5H8O(881) C5H8O(881) C=CCCC=O 84.12
882.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-25.11 86.48 28.68 41.84 57.24 64.99
Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(Cs-(Cds-
Cds)(Cds-Cds)HH) + group(Cds-CdsCsOs) + group(Cds-CdsCsH) + group(Cds-CdsHH) +
group(Cds-CdsHH)
 C5H8O(882) C5H8O(882) C=CCC(=C)O 84.12
883.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-30.80 84.86 25.83 38.64 57.51 63.95
Thermo group additivity estimation: group(Cs-(Cds-O2d)(Cds-Cds)HH) +
group(Cs-(Cds-O2d)HHH) + group(Cds-OdCsCs) + group(Cds-CdsCsH) + group(Cds-
CdsHH)
 C5H8O(883) C5H8O(883) C=CCC(C)=O 84.12
884.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
65.49 80.04 21.89 31.57 46.65 56.24
Thermo group additivity estimation: group(Cs-CsCsCsH) + group(Cs-CsHHH) +
group(Cs-CsHHH) + group(Cs-CsHHH) + radical(Isobutyl) + radical(Isobutyl)
 C4H8(884) C4H8(884) [CH2]C([CH2])C 56.11
885.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
65.08 83.84 20.96 29.89 45.99 54.28
Thermo group additivity estimation: group(Cs-CsCsHH) + group(Cs-CsCsHH) +
group(Cs-CsHHH) + group(Cs-CsHHH) + radical(RCCJC) + radical(RCCJ)
 C4H8(885) C4H8(885) [CH2]C[CH]C 56.11
886.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
52.57 103.02 30.85 45.01 69.79 82.81
Thermo group additivity estimation: group(Cs-CsCsHH) + group(Cs-CsCsHH) +
group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) +
radical(RCCJC) + radical(RCCJC)
 C6H12(886) C6H12(886) C[CH]CC[CH]C 84.16
887.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
53.78 101.67 31.78 46.47 70.80 83.81
Thermo group additivity estimation: group(Cs-CsCsCsH) + group(Cs-CsCsHH) +
longDistanceInteraction_noncyclic(CsCs-ST) + group(Cs-CsCsHH) + group(Cs-CsHHH)
+ group(Cs-CsHHH) + group(Cs-CsHHH) + radical(RCCJC) + radical(Isobutyl)
 C6H12(887) C6H12(887) [CH2]C(C)C[CH]C 84.16
888.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
54.99 97.58 32.55 48.11 71.47 84.95
Thermo group additivity estimation: group(Cs-CsCsCsH) +
longDistanceInteraction_noncyclic(CsCs-TT) + group(Cs-CsCsCsH) +
longDistanceInteraction_noncyclic(CsCs-TT) + group(Cs-CsHHH) + group(Cs-CsHHH) +
group(Cs-CsHHH) + group(Cs-CsHHH) + radical(Isobutyl) + radical(Isobutyl)
 C6H12(888) C6H12(888) [CH2]C(C)C([CH2])C 84.16
889.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-12.21 89.76 31.22 47.46 71.69 83.42
Thermo group additivity estimation: group(Cs-CsCsCsH) + group(Cs-(Cds-Cds)CsHH)
+ group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cds-CdsCsH) + group(Cds-CdsHH)
 C6H12(889) C6H12(889) C=CCC(C)C 84.16
890.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-9.97 92.45 31.49 47.38 71.63 83.14
Thermo group additivity estimation: group(Cs-CsCsHH) + group(Cs-CsCsHH) +
group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + group(Cds-CdsCsH) + group(Cds-CdsHH)
 C6H12(890) C6H12(890) C=CCCCC 84.16
891.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
81.76 64.50 17.04 24.28 35.35 41.04
Thermo group additivity estimation: group(Cs-CsCsHH) + group(Cs-CsHHH) +
group(Cs-CsHHH) + radical(CCJ2_triplet)
 C3H6(891) C3H6(891) C[C]C 42.08
892.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-50.84 90.51 24.88 36.54 54.08 61.37
Thermo group additivity estimation: group(O2s-Cs(Cds-O2d)) + group(Cs-CsCsHH) +
group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cds-OdOsH) + radical(CCJCO)
 S(892) S(892) C[CH]COC=O 87.10
893.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-65.27 90.94 25.92 36.82 53.72 61.20
Thermo group additivity estimation: group(O2s-(Cds-O2d)H) + group(Cs-CsCsHH) +
group(Cs-(Cds-O2d)CsHH) + group(Cs-CsHHH) + group(Cds-OdCsOs) + radical(CCJCC=O)
 S(893) S(893) C[CH]CC(=O)O 87.10
894.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-54.56 85.40 27.21 38.28 53.72 60.60
Thermo group additivity estimation: group(O2s-Cs(Cds-O2d)) + group(Cs-CsCsOsH) +
group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cds-OdOsH) + radical((O)CJOCC2)
 S(894) S(894) CC(C)O[C]=O 87.10
895.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-60.48 85.01 25.41 36.20 54.33 62.48
Thermo group additivity estimation: group(O2s-(Cds-O2d)H) +
group(Cs-(Cds-O2d)CsCsH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cds-OdCsOs)
+ radical(CCOJ)
 S(895) S(895) CC(C)C([O])=O 87.10
896.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
50.89 73.49 17.38 21.88 31.02 34.36
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsCs) +
group(O2s-CsH) + group(Cs-CsOsOsH) + group(Cs-CsOsHH) + ring(12dioxetane) +
radical(CCOJ) + radical(CCsJOO)
 S(896) S(896) [O]C1[CH]OO1 74.04
897.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
46.14 75.19 18.57 23.38 30.62 33.49
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsCs) +
group(O2s-CsH) + group(Cs-CsOsOsH) + group(Cs-CsOsHH) + ring(12dioxetane) +
radical(Cs_P) + radical(CCsJOO)
 S(897) S(897) O[C]1[CH]OO1 74.04
898.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-27.09 65.44 14.10 23.54 32.72 35.50
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-O2s(Cds-O2d)) +
group(Cs-(Cds-O2d)OsHH) + group(Cds-OdCsOs) + ring(Cyclobutane) +
radical(OCJC=O)
 C2HO3(898) C2HO3(898) O=C1[CH]OO1 73.03
899.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
0.53 69.01 18.88 25.79 31.47 33.77
Thermo group additivity estimation: group(O2s-O2s(Cds-Cd)) + group(O2s-O2s(Cds-
Cd)) + group(O2s-(Cds-Cd)H) + group(Cds-CdsCsCs) + group(Cds-CdsOsH) +
ring(Cyclobutene)
 S(899) S(899) OC1=COO1 74.04
900.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
1.34 74.43 19.04 25.08 33.83 37.50
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsCs) +
group(O2s-CsH) + group(Cs-CsOsOsH) + group(Cs-CsOsHH) + ring(12dioxetane) +
radical(Cs_P)
 S(900) S(900) O[C]1COO1 75.04
901.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
6.10 72.73 17.76 23.68 34.12 38.50
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsCs) +
group(O2s-CsH) + group(Cs-CsOsOsH) + group(Cs-CsOsHH) + ring(12dioxetane) +
radical(CCOJ)
 S(901) S(901) [O]C1COO1 75.04
902.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
34.77 98.81 23.57 31.75 39.43 42.72
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsOs) +
group(O2s-OsOs) + group(O2s-OsH) + group(Cs-(Cds-O2d)OsHH) + group(Cds-OdCsH) +
radical(ROOJ) + radical(CsCJ=O)
 S(902) S(902) [O]OOOC[C]=O 106.03
903.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-20.28 93.41 23.25 30.98 41.19 45.00
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsOs) +
group(O2s-(Cds-O2d)H) + group(O2s-OsH) + group(Cs-(Cds-O2d)OsHH) + group(Cds-
OdCsOs) + radical(CCOJ) + radical(ROOJ)
 S(903) S(903) [O]OOCC([O])=O 106.03
904.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-33.77 95.07 23.39 32.65 41.32 45.34
Thermo group additivity estimation: group(O2s-O2s(Cds-O2d)) + group(O2s-CsH) +
group(O2s-OsOs) + group(O2s-OsH) + group(Cs-(Cds-O2d)OsHH) + group(Cds-OdCsOs) +
radical(C=OCOJ) + radical(ROOJ)
 S(904) S(904) [O]CC(=O)OO[O] 106.03
905.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
64.07 90.47 23.95 31.43 40.47 44.05
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsCs) +
group(O2s-OsCs) + group(O2s-OsOs) + group(O2s-OsH) + group(Cs-CsOsOsH) +
group(Cs-CsOsHH) + ring(12dioxetane) + radical(ROOJ) + radical(Cs_P)
 S(905) S(905) [O]OO[C]1COO1 106.03
906.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
17.49 87.83 24.04 29.42 40.10 44.67
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsCs) +
group(O2s-OsCs) + group(O2s-CsH) + group(O2s-OsH) + group(Cs-CsOsOsOs) +
group(Cs-CsOsHH) + ring(12dioxetane) + radical(CCOJ) + radical(ROOJ)
 S(906) S(906) [O]OC1([O])COO1 106.03
907.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
7.01 81.90 23.76 32.58 46.42 52.00
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-OsCs) +
group(O2s-OsCs) + group(Cs-CsOsOsH) + group(Cs-CsOsHH) + group(Cs-OsHHH) +
ring(12dioxetane) + radical(Cs_P)
 S(907) S(907) CO[C]1COO1 89.07
908.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-3.18 74.89 24.68 34.72 48.29 53.99
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsCs) +
group(O2s-CsH) + group(Cs-CsCsOsOs) + group(Cs-CsOsHH) + group(Cs-CsHHH) +
ring(12dioxetane) + radical(CC(C)(O)OJ)
 S(908) S(908) CC1([O])COO1 89.07
909.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-1.33 98.59 25.59 35.28 44.39 47.79
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsOs) +
group(O2s-OsOs) + group(O2s-OsH) + group(Cs-(Cds-O2d)OsHH) + group(Cds-OdCsH) +
radical(CsCJ=O)
 S(909) S(909) O=[C]COOOO 107.04
910.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-34.46 97.98 24.71 36.47 46.18 50.22
Thermo group additivity estimation: group(O2s-O2s(Cds-O2d)) + group(O2s-OsOs) +
group(O2s-OsOs) + group(O2s-OsH) + group(Cs-(Cds-O2d)HHH) + group(Cds-OdCsOs) +
radical(CJCO)
 S(910) S(910) [CH2]C(=O)OOOO 107.04
911.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-56.37 93.19 25.28 34.46 46.28 50.00
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsOs) +
group(O2s-(Cds-O2d)H) + group(O2s-OsH) + group(Cs-(Cds-O2d)OsHH) + group(Cds-
OdCsOs) + radical(CCOJ)
 S(911) S(911) [O]C(=O)COOO 107.04
912.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-69.87 94.85 25.42 36.18 46.28 50.41
Thermo group additivity estimation: group(O2s-O2s(Cds-O2d)) + group(O2s-CsH) +
group(O2s-OsOs) + group(O2s-OsH) + group(Cs-(Cds-O2d)OsHH) + group(Cds-OdCsOs) +
radical(C=OCOJ)
 S(912) S(912) [O]CC(=O)OOO 107.04
913.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-36.26 86.92 26.01 32.82 43.41 48.47
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsCs) +
group(O2s-OsCs) + group(O2s-CsH) + group(O2s-OsH) + group(Cs-CsOsOsOs) +
group(Cs-CsOsHH) + ring(12dioxetane) + radical(ROOJ)
 S(913) S(913) [O]OC1(O)COO1 107.04
914.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
27.98 90.25 25.97 34.92 45.51 49.08
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsCs) +
group(O2s-OsCs) + group(O2s-OsOs) + group(O2s-OsH) + group(Cs-CsOsOsH) +
group(Cs-CsOsHH) + ring(12dioxetane) + radical(Cs_P)
 S(914) S(914) OOO[C]1COO1 107.04
915.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-18.60 87.61 26.06 32.96 45.02 49.76
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsCs) +
group(O2s-OsCs) + group(O2s-CsH) + group(O2s-OsH) + group(Cs-CsOsOsOs) +
group(Cs-CsOsHH) + ring(12dioxetane) + radical(CCOJ)
 S(915) S(915) [O]C1(OO)COO1 107.04
916.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
13.09 86.52 26.97 36.03 49.27 54.75
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsCs) +
group(O2s-CsH) + group(O2s-CsH) + group(Cs-CsCsOsOs) + group(Cs-CsOsHH) +
group(Cs-CsOsHH) + ring(12dioxetane) + radical(CC(C)(O)OJ) + radical(CCOJ)
 S(916) S(916) [O]CC1([O])COO1 104.06
917.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
15.75 88.12 26.39 36.35 49.64 54.01
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-OsCs) +
group(O2s-OsCs) + group(O2s-CsH) + group(Cs-CsOsOsH) + group(Cs-CsOsHH) +
group(Cs-OsOsHH) + ring(12dioxetane) + radical(OCOJ) + radical(Cs_P)
 S(917) S(917) [O]CO[C]1COO1 104.06
918.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
14.17 90.25 26.29 33.81 47.43 53.29
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-OsCs) +
group(O2s-OsCs) + group(O2s-CsH) + group(Cs-CsOsOsOs) + group(Cs-CsOsHH) +
group(Cs-OsHHH) + ring(12dioxetane) + radical(CCOJ) + radical(CsJOCH3)
 S(918) S(918) [CH2]OC1([O])COO1 104.06
919.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
66.01 88.94 28.10 37.65 50.66 55.29
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsCs) +
group(O2s-OsCs) + group(O2s-OsCs) + group(Cs-CsOsOsH) + group(Cs-CsOsHH) +
group(Cs-OsHHH) + ring(12dioxetane) + radical(Cs_P) + radical(CsJOOC)
 S(919) S(919) [CH2]OO[C]1COO1 104.06
920.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
1.03 69.74 26.37 40.09 54.25 59.10
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsCs) +
group(O2s-OsCs) + group(O2s-OsCs) + group(Cs-CsCsOsOs) + group(Cs-CsOsHH) +
group(Cs-CsOsHH) + polycyclic(s1_4_4_ane)
 S(920) S(920) C1OOC12COO2 104.06
921.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-45.69 71.98 23.68 36.19 50.91 56.90
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsCs) +
group(O2s-OsCs) + group(O2s-OsCs) + group(Cs-CsOsOsOs) + group(Cs-CsOsHH) +
group(Cs-OsOsHH) + polycyclic(s1_4_4_ane)
 S(921) S(921) C1OC2(COO2)O1 104.06
922.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
31.48 90.47 26.27 35.95 48.92 53.25
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-O2s(Cds-Cd)) +
group(O2s-O2s(Cds-Cd)) + group(O2s-O2s(Cds-Cd)) + group(Cs-OsHHH) + group(Cds-
CdsCsCs) + group(Cds-CdsOsH) + ring(Cyclobutene)
 S(922) S(922) COOC1=COO1 104.06
923.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-39.74 82.36 28.65 41.70 50.12 53.72
Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(O2s-O2s(Cds-
Cd)) + group(O2s-O2s(Cds-Cd)) + group(O2s-CsH) + group(Cs-OsOsHH) + group(Cds-
CdsCsCs) + group(Cds-CdsOsH) + ring(Cyclobutene)
 S(923) S(923) OCOC1=COO1 104.06
924.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-146.53 86.35 22.11 36.17 51.45 55.34
Thermo group additivity estimation: group(O2s-Cs(Cds-O2d)) + group(O2s-OsCs) +
group(O2s-O2s(Cds-O2d)) + group(Cs-CsOsOsH) + group(Cds-OdCsOs) + group(Cds-
OdOsH) + ring(Cyclobutane)
 S(924) S(924) O=COC1OOC1=O 118.04
925.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-154.02 85.77 22.72 36.55 51.29 55.69
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-O2s(Cds-O2d)) +
group(O2s-(Cds-O2d)H) + group(Cs-CsCsOsH) + group(Cds-OdCsOs) + group(Cds-
OdCsOs) + ring(Cyclobutane)
 S(925) S(925) O=C(O)C1OOC1=O 118.04
926.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-28.91 85.25 27.32 37.62 48.63 52.53
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsCs) +
group(O2s-CsH) + group(O2s-(Cds-O2d)H) + group(Cs-CsCsOsOs) + group(Cs-CsOsHH) +
group(Cds-OdCsOs) + ring(12dioxetane) + radical(C=OCOJ) + radical(CCOJ)
 S(926) S(926) [O]C(=O)C1([O])COO1 118.04
927.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-32.29 90.83 25.92 35.11 46.58 50.04
Thermo group additivity estimation: group(O2s-Cs(Cds-O2d)) + group(O2s-OsCs) +
group(O2s-OsCs) + group(O2s-(Cds-O2d)H) + group(Cs-CsOsOsH) + group(Cs-CsOsHH) +
group(Cds-OdOsOs) + ring(12dioxetane) + radical(OC=OOJ) + radical(Cs_P)
 S(927) S(927) [O]C(=O)O[C]1COO1 118.04
928.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-24.82 90.78 26.38 33.79 46.59 51.50
Thermo group additivity estimation: group(O2s-Cs(Cds-O2d)) + group(O2s-OsCs) +
group(O2s-OsCs) + group(O2s-CsH) + group(Cs-CsOsOsOs) + group(Cs-CsOsHH) +
group(Cds-OdOsH) + ring(12dioxetane) + radical(CCOJ) + radical((O)CJOC)
 S(928) S(928) [O]C1(O[C]=O)COO1 118.04
929.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
8.72 90.75 28.85 39.44 51.10 53.86
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsCs) +
group(O2s-OsCs) + group(O2s-O2s(Cds-O2d)) + group(Cs-CsOsOsH) + group(Cs-CsOsHH)
+ group(Cds-OdOsH) + ring(12dioxetane) + radical(Cs_P) + radical((O)CJOC)
 S(929) S(929) O=[C]OO[C]1COO1 118.04
930.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-26.71 92.48 26.21 37.77 49.69 52.42
Thermo group additivity estimation: group(O2s-O2s(Cds-Cd)) + group(O2s-O2s(Cds-
Cd)) + group(O2s-O2s(Cds-Cd)) + group(O2s-O2s(Cds-O2d)) + group(Cds-CdsCsCs) +
group(Cds-CdsOsH) + group(Cds-OdOsH) + ring(Cyclobutene)
 S(930) S(930) O=COOC1=COO1 118.04
931.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-85.29 88.16 28.50 38.96 48.33 49.93
Thermo group additivity estimation: group(O2s-(Cds-O2d)(Cds-Cd)) +
group(O2s-O2s(Cds-Cd)) + group(O2s-O2s(Cds-Cd)) + group(O2s-(Cds-O2d)H) +
group(Cds-CdsCsCs) + group(Cds-CdsOsH) + group(Cds-OdOsOs) + ring(Cyclobutene)
 S(931) S(931) O=C(O)OC1=COO1 118.04
932.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
40.88 87.72 29.36 41.08 56.97 63.54
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsCs) +
group(O2s-CsH) + group(Cs-CsCsOsOs) + group(Cs-CsCsHH) + group(Cs-CsOsHH) +
group(Cs-CsHHH) + ring(12dioxetane) + radical(CC(C)(O)OJ) + radical(RCCJ)
 S(932) S(932) [CH2]CC1([O])COO1 102.09
933.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
49.53 93.19 30.27 40.78 55.87 62.23
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-OsCs) +
group(O2s-OsCs) + group(Cs-CsOsOsH) + group(Cs-CsOsHH) + group(Cs-CsOsHH) +
group(Cs-CsHHH) + ring(12dioxetane) + radical(Cs_P) + radical(CJCO)
 S(933) S(933) [CH2]CO[C]1COO1 102.09
934.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-16.66 71.31 27.42 42.49 59.51 66.55
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-OsCs) +
group(O2s-OsCs) + group(Cs-CsCsOsOs) + group(Cs-CsCsHH) + group(Cs-CsOsHH) +
group(Cs-CsOsHH) + polycyclic(s1_4_4_ane)
 S(934) S(934) C1CC2(COO2)O1 102.09
935.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-2.52 85.35 29.61 42.40 56.92 62.81
Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(O2s-O2s(Cds-
Cd)) + group(O2s-O2s(Cds-Cd)) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cds-
CdsCsCs) + group(Cds-CdsOsH) + ring(Cyclobutene)
 S(935) S(935) CCOC1=COO1 102.09
936.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
81.37 83.75 28.75 38.50 49.15 54.22
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsCs) +
group(O2s-CsH) + group(Cs-CsCsOsOs) + group(Cs-CsOsHH) + group(Cds-CdsCsH) +
group(Cds-CdsHH) + ring(12dioxetane) + radical(C=CC(C)(O)OJ) + radical(Cds_P)
 S(936) S(936) [CH]=CC1([O])COO1 100.07
937.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
78.60 84.20 28.80 39.74 50.36 54.56
Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(O2s-OsCs) +
group(O2s-OsCs) + group(Cs-CsOsOsH) + group(Cs-CsOsHH) + group(Cds-CdsOsH) +
group(Cds-CdsHH) + ring(12dioxetane) + radical(Cs_P) + radical(Cds_P)
 S(937) S(937) [CH]=CO[C]1COO1 100.07
938.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
34.17 87.42 26.19 36.88 49.07 53.77
Thermo group additivity estimation: group(O2s-(Cds-Cd)(Cds-Cd)) +
group(O2s-O2s(Cds-Cd)) + group(O2s-O2s(Cds-Cd)) + group(Cds-CdsCsCs) +
group(Cds-CdsOsH) + group(Cds-CdsOsH) + group(Cds-CdsHH) + ring(Cyclobutene)
 S(938) S(938) C=COC1=COO1 100.07
939.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
4.45 89.24 32.20 43.04 53.95 59.48
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsCs) +
group(O2s-CsH) + group(O2s-(Cds-Cd)H) + group(Cs-CsCsOsOs) + group(Cs-CsOsHH) +
group(Cds-CdsCsOs) + group(Cds-CdsHH) + ring(12dioxetane) +
radical(C=CC(C)(O)OJ) + radical(C=C(C)OJ)
 S(939) S(939) C=C([O])C1([O])COO1 116.07
940.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
3.76 97.64 28.30 39.01 53.89 59.54
Thermo group additivity estimation: group(O2s-Cs(Cds-O2d)) + group(O2s-OsCs) +
group(O2s-OsCs) + group(Cs-CsOsOsH) + group(Cs-CsOsHH) + group(Cs-(Cds-O2d)HHH)
+ group(Cds-OdCsOs) + ring(12dioxetane) + radical(Cs_P) + radical(CJCO)
 S(940) S(940) [CH2]C(=O)O[C]1COO1 116.07
941.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
38.99 95.95 29.87 39.75 53.30 59.45
Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(O2s-OsCs) +
group(O2s-OsCs) + group(O2s-CsH) + group(Cs-CsOsOsOs) + group(Cs-CsOsHH) +
group(Cds-CdsOsH) + group(Cds-CdsHH) + ring(12dioxetane) + radical(CCOJ) +
radical(C=CJO)
 S(941) S(941) C=[C]OC1([O])COO1 116.07
942.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
102.57 103.33 30.32 40.17 54.06 59.04
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsCs) +
group(O2s-OsCs) + group(O2s-O2s(Cds-Cd)) + group(Cs-CsOsOsH) + group(Cs-CsOsHH)
+ group(Cds-CdsOsH) + group(Cds-CdsHH) + ring(12dioxetane) + radical(Cs_P) +
radical(C=CJO)
 S(942) S(942) C=[C]OO[C]1COO1 116.07
943.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
10.62 93.05 30.66 40.82 53.70 59.24
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsCs) +
group(O2s-CsH) + group(Cs-CsCsOsOs) + group(Cs-(Cds-O2d)CsHH) + group(Cs-CsOsHH)
+ group(Cds-OdCsH) + ring(12dioxetane) + radical(CC(C)(O)OJ) + radical(CCCJ=O)
 S(943) S(943) [O]C1(C[C]=O)COO1 116.07
944.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
19.93 97.13 29.68 39.82 53.47 58.47
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-OsCs) +
group(O2s-OsCs) + group(Cs-CsOsOsH) + group(Cs-CsOsHH) + group(Cs-(Cds-O2d)OsHH)
+ group(Cds-OdCsH) + ring(12dioxetane) + radical(Cs_P) + radical(CsCJ=O)
 S(944) S(944) O=[C]CO[C]1COO1 116.07
945.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-62.59 74.63 26.54 41.05 57.73 63.96
Thermo group additivity estimation: group(O2s-Cs(Cds-O2d)) + group(O2s-OsCs) +
group(O2s-OsCs) + group(Cs-CsCsOsOs) + group(Cs-(Cds-O2d)CsHH) + group(Cs-
CsOsHH) + group(Cds-OdCsOs) + polycyclic(s1_4_4_ane)
 S(945) S(945) O=C1CC2(COO2)O1 116.07
946.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-39.86 75.19 27.97 42.50 57.37 62.70
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-OsCs) +
group(O2s-OsCs) + group(Cs-CsCsOsOs) + group(Cs-CsOsHH) +
group(Cs-(Cds-O2d)OsHH) + group(Cds-OdCsCs) + polycyclic(s1_4_4_ane)
 S(946) S(946) O=C1COC12COO2 116.07
947.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
51.76 90.82 31.93 42.76 56.23 60.83
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsCs) +
group(O2s-OsCs) + group(O2s-OsCt) + group(Cs-CsOsOsH) + group(Cs-CsOsHH) +
group(Ct-CtOs) + group(Ct-CtH) + ring(12dioxetane)
 S(947) S(947) C#COOC1COO1 116.07
948.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-21.94 84.46 32.35 43.08 54.40 59.38
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsCs) +
group(O2s-Cs(Cds-Cd)) + group(O2s-CsH) + group(Cs-CsOsOsOs) + group(Cs-CsOsHH) +
group(Ct-CtOs) + group(Ct-CtH) + ring(12dioxetane)
 S(948) S(948) C#COC1(O)COO1 116.07
949.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
57.06 97.66 29.81 41.13 54.50 58.66
Thermo group additivity estimation: group(O2s-O2s(Cds-Cd)) + group(O2s-O2s(Cds-
Cd)) + group(O2s-O2s(Cds-Cd)) + group(O2s-O2s(Cds-Cd)) + group(Cds-CdsCsCs) +
group(Cds-CdsOsH) + group(Cds-CdsOsH) + group(Cds-CdsHH) + ring(Cyclobutene)
 S(949) S(949) C=COOC1=COO1 116.07
950.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-18.35 90.43 30.06 42.38 54.86 59.09
Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(O2s-O2s(Cds-
Cd)) + group(O2s-O2s(Cds-Cd)) + group(Cs-(Cds-O2d)OsHH) + group(Cds-CdsCsCs) +
group(Cds-CdsOsH) + group(Cds-OdCsH) + ring(Cyclobutene)
 S(950) S(950) O=CCOC1=COO1 116.07
951.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-2.48 93.92 31.40 42.10 53.65 58.02
Thermo group additivity estimation: group(O2s-(Cds-Cd)(Cds-Cd)) +
group(O2s-O2s(Cds-Cd)) + group(O2s-O2s(Cds-Cd)) + group(O2s-(Cds-Cd)H) +
group(Cds-CdsCsCs) + group(Cds-CdsCsCs) + group(Cds-CdsOsH) + group(Cds-CdsHH) +
ring(Cyclobutene)
 S(951) S(951) C=C(O)OC1=COO1 116.07
952.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-41.87 91.39 28.67 39.92 54.26 58.81
Thermo group additivity estimation: group(O2s-(Cds-O2d)(Cds-Cd)) +
group(O2s-O2s(Cds-Cd)) + group(O2s-O2s(Cds-Cd)) + group(Cs-(Cds-O2d)HHH) +
group(Cds-CdsCsCs) + group(Cds-OdCsOs) + group(Cds-CdsOsH) + ring(Cyclobutene)
 S(952) S(952) CC(=O)OC1=COO1 116.07
953.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
33.30 98.86 33.88 47.95 68.37 77.81
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsCs) +
group(O2s-CsH) + group(Cs-CsCsOsOs) + group(Cs-CsCsHH) + group(Cs-CsCsHH) +
group(Cs-CsOsHH) + group(Cs-CsHHH) + ring(12dioxetane) + radical(CC(C)(O)OJ) +
radical(RCCJC)
 S(953) S(953) C[CH]CC1([O])COO1 116.12
954.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
41.47 103.65 33.85 47.66 67.56 76.17
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-OsCs) +
group(O2s-OsCs) + group(Cs-CsCsHH) + group(Cs-CsOsOsH) + group(Cs-CsOsHH) +
group(Cs-CsOsHH) + group(Cs-CsHHH) + ring(12dioxetane) + radical(CCJCO) +
radical(Cs_P)
 S(954) S(954) C[CH]CO[C]1COO1 116.12
955.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
33.71 96.14 34.77 49.39 69.42 78.86
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsCs) +
group(O2s-CsH) + group(Cs-CsCsCsH) + group(Cs-CsCsOsOs) + group(Cs-CsOsHH) +
group(Cs-CsHHH) + group(Cs-CsHHH) + ring(12dioxetane) + radical(CC(C)(O)OJ) +
radical(Isobutyl)
 S(955) S(955) [CH2]C(C)C1([O])COO1 116.12
956.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
42.01 101.57 36.78 49.94 68.40 76.45
Thermo group additivity estimation: group(O2s-CsCs) +
longDistanceInteraction_noncyclic(OsCs-ST) + group(O2s-OsCs) + group(O2s-OsCs) +
group(Cs-CsCsOsH) + group(Cs-CsOsOsH) + group(Cs-CsOsHH) + group(Cs-CsHHH) +
group(Cs-CsHHH) + ring(12dioxetane) + radical(Cs_P) + radical(CJC(C)OC)
 S(956) S(956) [CH2]C(C)O[C]1COO1 116.12
957.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-24.66 78.10 32.85 51.10 72.09 80.92
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-OsCs) +
group(O2s-OsCs) + group(Cs-CsCsOsOs) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) +
group(Cs-CsOsHH) + group(Cs-CsHHH) + polycyclic(s1_4_4_ane)
 S(957) S(957) CC1CC2(COO2)O1 116.12
958.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-23.83 78.05 32.62 50.80 71.98 81.04
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-OsCs) +
group(O2s-OsCs) + group(Cs-CsCsCsH) + group(Cs-CsCsOsOs) + group(Cs-CsOsHH) +
group(Cs-CsOsHH) + group(Cs-CsHHH) + polycyclic(s1_4_4_ane)
 S(958) S(958) CC1COC12COO2 116.12
959.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-23.65 96.47 32.93 46.95 67.81 76.49
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-OsCs) +
group(O2s-OsCs) + group(Cs-CsOsOsH) + group(Cs-CsOsHH) + group(Cs-(Cds-Cds)OsHH)
+ group(Cds-CdsCsH) + group(Cds-CdsHH) + ring(12dioxetane)
 S(959) S(959) C=CCOC1COO1 116.12
960.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-38.10 90.13 35.69 52.14 69.39 77.55
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsCs) +
group(O2s-CsH) + group(Cs-CsCsOsOs) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsOsHH)
+ group(Cds-CdsCsH) + group(Cds-CdsHH) + ring(12dioxetane)
 S(960) S(960) C=CCC1(O)COO1 116.12
961.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-10.52 92.14 35.03 51.00 69.51 77.17
Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(O2s-O2s(Cds-
Cd)) + group(O2s-O2s(Cds-Cd)) + group(Cs-CsCsOsH) + group(Cs-CsHHH) + group(Cs-
CsHHH) + group(Cds-CdsCsCs) + group(Cds-CdsOsH) + ring(Cyclobutene)
 S(961) S(961) CC(C)OC1=COO1 116.12
962.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-7.45 94.77 35.08 50.63 69.32 77.02
Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(O2s-O2s(Cds-
Cd)) + group(O2s-O2s(Cds-Cd)) + group(Cs-CsCsHH) + group(Cs-CsOsHH) + group(Cs-
CsHHH) + group(Cds-CdsCsCs) + group(Cds-CdsOsH) + ring(Cyclobutene)
 S(962) S(962) CCCOC1=COO1 116.12
963.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
14.03 91.94 36.87 50.85 67.03 72.88
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsCs) +
group(O2s-OsCs) + group(O2s-OsCs) + group(O2s-CsH) + group(O2s-CsH) + group(Cs-
CsCsOsOs) + group(Cs-CsCsOsOs) + group(Cs-CsOsHH) + group(Cs-CsOsHH) +
ring(12dioxetane) + ring(12dioxetane) + radical(CC(C)(O)OJ) +
radical(CC(C)(O)OJ)
 S(963) S(963) [O]C1(C2([O])COO2)COO1 148.07
964.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
20.36 104.94 34.91 45.53 63.55 70.26
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-OsCs) +
group(O2s-OsCs) + group(O2s-OsCs) + group(O2s-OsCs) + group(O2s-CsH) + group(Cs-
CsOsOsOs) + group(Cs-CsOsOsH) + group(Cs-CsOsHH) + group(Cs-CsOsHH) +
ring(12dioxetane) + ring(12dioxetane) + radical(CCOJ) + radical(Cs_P)
 S(964) S(964) [O]C1(O[C]2COO2)COO1 148.07
965.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
70.85 106.03 36.92 49.28 66.29 71.54
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsCs) +
group(O2s-OsCs) + group(O2s-OsCs) + group(O2s-OsCs) + group(O2s-OsCs) +
group(Cs-CsOsOsH) + group(Cs-CsOsOsH) + group(Cs-CsOsHH) + group(Cs-CsOsHH) +
ring(12dioxetane) + ring(12dioxetane) + radical(Cs_P) + radical(Cs_P)
 S(965) S(965) C1OO[C]1OO[C]1COO1 148.07
966.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
2.44 76.55 36.66 57.97 75.53 80.22
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsCs) +
group(O2s-OsCs) + group(O2s-OsCs) + group(O2s-OsCs) + group(O2s-OsCs) +
group(Cs-CsCsOsOs) + group(Cs-CsCsOsOs) + group(Cs-CsOsHH) + group(Cs-CsOsHH) +
polycyclic(s1_4_4_ane) + polycyclic(s1_4_4_ane) - ring(12dioxetane)
 S(966) S(966) C1OOC12OOC21COO1 148.07
967.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-38.19 87.15 31.21 44.30 65.80 74.27
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsCs) +
group(O2s-OsCs) + group(O2s-OsCs) + group(O2s-OsCs) + group(O2s-OsCs) +
group(Cs-CsOsOsOs) + group(Cs-CsOsOsOs) + group(Cs-CsOsHH) + group(Cs-CsOsHH) +
polycyclic(s1_4_4_ane) + polycyclic(s1_4_4_ane) - ring(Cyclobutane)
 S(967) S(967) C1OOC12OC1(COO1)O2 148.07
968.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
33.56 104.13 35.51 48.84 65.43 70.63
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsCs) +
group(O2s-OsCs) + group(O2s-O2s(Cds-Cd)) + group(O2s-O2s(Cds-Cd)) +
group(O2s-O2s(Cds-Cd)) + group(Cs-CsOsOsH) + group(Cs-CsOsHH) + group(Cds-
CdsCsCs) + group(Cds-CdsOsH) + ring(12dioxetane) + ring(Cyclobutene)
 S(968) S(968) C1=C(OOC2COO2)OO1 148.07
969.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-34.78 98.46 36.37 49.69 64.48 70.10
Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(O2s-OsCs) +
group(O2s-OsCs) + group(O2s-CsH) + group(O2s-O2s(Cds-Cd)) + group(O2s-O2s(Cds-
Cd)) + group(Cs-CsOsOsOs) + group(Cs-CsOsHH) + group(Cds-CdsCsCs) + group(Cds-
CdsOsH) + ring(12dioxetane) + ring(Cyclobutene)
 S(969) S(969) OC1(OC2=COO2)COO1 148.07
970.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-111.42 72.94 18.11 23.89 31.89 34.23
Thermo group additivity estimation: group(O2s-(Cds-O2d)H) +
group(Cds-O2d(Cds-O2d)O2s) + group(Cds-O2d(Cds-O2d)H)
 S(970) S(970) O=CC(=O)O 74.04
971.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
61.90 90.43 19.53 21.65 29.80 32.35
Thermo group additivity estimation: group(O2s-CsH) + group(O2s-CsH) +
group(O2s-CsH) + group(Cs-CsOsOsH) + group(Cs-CsOsHH) + radical(CCOJ) +
radical(CCOJ) + radical(CCOJ) + radical(CCsJOH)
 S(971) S(971) [O][CH]C([O])[O] 74.04
972.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
53.47 78.49 17.64 23.36 30.72 34.96
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsCs) +
group(O2s-CsH) + group(Cs-CsOsOsH) + group(Cs-CsOsHH) + ring(dioxirane) +
radical(CCOJ) + radical(Cs_P)
 S(972) S(972) [O]C[C]1OO1 74.04
973.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-22.05 72.09 19.31 25.39 29.02 30.51
Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(O2s-(Cds-Cd)H)
+ group(O2s-(Cds-Cd)H) + group(Cds-CdsCsCs) + group(Cds-CdsOsH) + radical(C=COJ)
+ radical(C=COJ) + radical(C=COJ)
 C2HO3(973) C2HO3(973) [O]C=C([O])[O] 73.03
974.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-55.53 71.30 22.02 28.54 32.80 34.13
Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(O2s-(Cds-Cd)H)
+ group(O2s-(Cds-Cd)H) + group(Cds-CdsCsCs) + group(Cds-CdsOsH) + radical(C=COJ)
+ radical(C=COJ)
 S(974) S(974) [O]C([O])=CO 74.04
975.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-55.53 71.30 22.02 28.54 32.80 34.13
Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(O2s-(Cds-Cd)H)
+ group(O2s-(Cds-Cd)H) + group(Cds-CdsCsCs) + group(Cds-CdsOsH) + radical(C=COJ)
+ radical(C=COJ)
 S(975) S(975) [O]C=C([O])O 74.04
976.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
104.00 58.83 9.11 10.52 11.83 12.66
Thermo group additivity estimation: group(O2s-CsH) + group(Cs-OsHHH) +
radical(H3COJ) + radical(OsCsJ2H_triplet)
 CHO(976) CHO(976) [CH][O] 29.02
977.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-37.90 61.28 11.84 14.75 17.75 18.85
Thermo library: primaryThermoLibrary
 CO3s1(977) CO3s1(977) O=C1OO1 60.01
978.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
17.31 87.23 17.17 17.88 24.67 26.02
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-CsH) +
group(O2s-CsH) + group(O2s-OsH) + group(Cs-OsOsOsH) + radical(OCOJ) +
radical(ROOJ) + radical(Cs_P)
 CHO4(978) CHO4(978) [O]O[C]([O])O 77.02
979.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
20.46 75.00 17.51 22.14 27.52 29.85
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsCs) +
group(O2s-OsCs) + group(O2s-OsH) + group(Cs-OsOsOsH) + ring(dioxirane) +
radical(Cs_P)
 CHO4(979) CHO4(979) OO[C]1OO1 77.02
980.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
63.90 67.14 15.04 18.70 26.80 30.48
Thermo group additivity estimation: group(O2s-CsCs) + group(Cs-CsHHH) +
group(CsJ2_singlet-CsH)
 C2H4O(980) C2H4O(980) C[C-]=[OH+] 44.05
981.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
49.99 68.63 15.93 19.96 26.72 30.17
Thermo group additivity estimation: group(O2s-CsH) + group(Cs-CsOsHH) +
group(CsJ2_singlet-CsH)
 C2H4O(981) C2H4O(981) [CH]CO 44.05
982.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-0.13 88.42 22.75 28.93 36.88 40.67
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-CsH) +
group(O2s-OsH) + group(Cs-CsOsOsH) + group(Cs-CsHHH) + radical(ROOJ) +
radical(CJCOOH)
 S(982) S(982) [CH2]C(O)O[O] 76.05
983.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
1.80 85.46 24.16 29.43 37.11 41.13
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-CsH) +
group(O2s-OsH) + group(Cs-CsOsHH) + group(Cs-CsOsHH) + radical(ROOJ) +
radical(CCsJOH)
 S(983) S(983) [O]OC[CH]O 76.05
984.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-19.52 77.52 22.78 30.86 42.95 49.36
Thermo group additivity estimation: group(O2s-CsH) + group(Cs-CsCsHH) +
group(Cs-CsOsHH) + group(Cs-CsHHH) + radical(CCsJOH)
 C3H7O(984) C3H7O(984) CC[CH]O 59.09
985.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-51.29 84.08 22.98 30.29 40.44 45.36
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-CsH) +
group(O2s-OsH) + group(Cs-CsOsOsH) + group(Cs-CsHHH) + radical(ROOJ)
 S(985) S(985) CC(O)O[O] 77.06
986.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-36.23 88.20 24.75 32.50 41.81 45.75
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-CsH) +
group(O2s-OsH) + group(Cs-CsOsOsH) + group(Cs-CsHHH) + radical(CJCOOH)
 S(986) S(986) [CH2]C(O)OO 77.06
987.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-34.29 85.24 26.18 32.97 42.03 46.22
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-CsH) +
group(O2s-OsH) + group(Cs-CsOsHH) + group(Cs-CsOsHH) + radical(CCsJOH)
 S(987) S(987) O[CH]COO 77.06
988.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-35.58 97.11 29.51 40.09 54.39 60.45
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsCs) +
group(O2s-CsH) + group(Cs-CsOsOsH) + group(Cs-CsHHH) + group(Cs-OsHHH) +
radical(CJCOOH)
 S(988) S(988) [CH2]C(O)OOC 91.09
989.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-33.65 94.15 30.96 40.52 54.65 60.89
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsCs) +
group(O2s-CsH) + group(Cs-CsOsHH) + group(Cs-CsOsHH) + group(Cs-OsHHH) +
radical(CCsJOH)
 S(989) S(989) COOC[CH]O 91.09
990.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-54.50 78.32 20.67 26.99 35.12 39.17
Thermo group additivity estimation: group(O2s-CsH) + group(O2s-CsH) + group(Cs-
CsOsOsH) + group(Cs-CsHHH) + radical(CJCO)
 S(990) S(990) [CH2]C(O)O 61.06
991.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-52.08 78.82 21.64 27.16 35.10 39.57
Thermo group additivity estimation: group(O2s-CsH) + group(O2s-CsH) + group(Cs-
CsOsHH) + group(Cs-CsOsHH) + radical(CCsJOH)
 S(991) S(991) O[CH]CO 61.06
992.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-3.25 89.15 25.13 32.02 44.12 50.01
Thermo group additivity estimation: group(O2s-CsH) + group(O2s-CsH) + group(Cs-
CsCsHH) + group(Cs-CsOsHH) + group(Cs-CsOsHH) + radical(CCOJ) + radical(CCsJOH)
 S(992) S(992) [O]CC[CH]O 74.08
993.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
1.06 89.24 24.64 32.15 44.19 50.05
Thermo group additivity estimation: group(O2s-CsH) + group(O2s-CsH) + group(Cs-
CsCsOsH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + radical(CCOJ) + radical(CJCO)
 S(993) S(993) [CH2]C(O)C[O] 74.08
994.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-1.68 88.51 25.62 33.12 43.94 49.75
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsH) + group(Cs-
CsOsHH) + group(Cs-CsOsHH) + group(Cs-OsHHH) + radical(CCsJOH) + radical(CsJOCC)
 S(994) S(994) [CH2]OC[CH]O 74.08
995.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-3.94 88.76 25.41 33.71 44.40 49.38
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsH) + group(Cs-
CsOsOsH) + group(Cs-CsHHH) + group(Cs-OsHHH) + radical(CJCO) + radical(CsJOCH3)
 S(995) S(995) [CH2]OC([CH2])O 74.08
996.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-67.10 74.08 20.35 30.51 44.93 55.06
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsH) + group(Cs-
CsCsHH) + group(Cs-CsOsOsH) + group(Cs-CsOsHH) + ring(Oxetane)
 S(996) S(996) OC1CCO1 74.08
997.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-60.36 71.91 20.84 30.79 45.02 55.47
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsH) + group(Cs-
CsCsOsH) + group(Cs-CsOsHH) + group(Cs-CsOsHH) + ring(Oxetane)
 S(997) S(997) OC1COC1 74.08
998.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-68.04 79.73 22.11 30.75 44.38 50.46
Thermo group additivity estimation: group(O2s-CsCs) + group(Cs-(Cds-O2d)OsHH) +
group(Cs-OsHHH) + group(Cds-OdCsH)
 S(998) S(998) COCC=O 74.08
999.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-82.31 83.35 23.13 30.92 43.62 49.88
Thermo group additivity estimation: group(O2s-CsH) + group(Cs-(Cds-O2d)CsHH) +
group(Cs-CsOsHH) + group(Cds-OdCsH)
 S(999) S(999) O=CCCO 74.08
1000.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-95.36 76.52 20.99 27.90 38.33 44.05
Thermo group additivity estimation: group(O2s-CsH) + group(O2s-CsH) + group(Cs-
CsOsHH) + group(Cs-CsOsHH)
 OCCO(1000) OCCO(1000) OCCO 62.07
1001.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-105.17 76.06 20.49 27.93 38.57 43.74
Thermo group additivity estimation: group(O2s-CsH) + group(O2s-CsH) + group(Cs-
CsOsOsH) + group(Cs-CsHHH)
 S(1001) S(1001) CC(O)O 62.07
1002.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-0.75 80.61 18.70 23.62 31.76 35.41
Thermo group additivity estimation: group(O2s-CsH) + group(O2s-CsH) + group(Cs-
CsOsOsH) + group(Cs-CsHHH) + radical(CCOJ) + radical(CJCO)
 S(1002) S(1002) [CH2]C([O])O 60.05
1003.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
1.68 79.73 19.68 23.77 31.79 35.78
Thermo group additivity estimation: group(O2s-CsH) + group(O2s-CsH) + group(Cs-
CsOsHH) + group(Cs-CsOsHH) + radical(CCOJ) + radical(CCsJOH)
 S(1003) S(1003) [O]C[CH]O 60.05
1004.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-34.51 85.49 21.71 30.22 40.66 45.39
Thermo group additivity estimation: group(O2s-CsH) + group(Cs-(Cds-O2d)CsOsH) +
group(Cs-CsHHH) + group(Cds-OdCsH) + radical(CJCO)
 S(1004) S(1004) [CH2]C(O)C=O 73.07
1005.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-39.03 84.27 23.74 30.21 40.40 45.37
Thermo group additivity estimation: group(O2s-CsH) + group(Cs-(Cds-O2d)CsHH) +
group(Cs-CsOsHH) + group(Cds-OdCsH) + radical(CCsJOH)
 S(1005) S(1005) O=CC[CH]O 73.07
1006.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
3.34 106.05 31.43 38.96 50.76 55.74
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-CsH) +
group(O2s-CsH) + group(O2s-OsH) + group(Cs-CsCsHH) + group(Cs-CsOsOsH) +
group(Cs-CsOsHH) + radical(CCOJ) + radical(ROOJ) + radical(CCsJOH)
 S(1006) S(1006) [O]OC([O])C[CH]O 105.07
1007.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
7.65 106.14 30.94 39.07 50.83 55.77
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-CsH) +
group(O2s-CsH) + group(O2s-OsH) + group(Cs-CsCsOsH) + group(Cs-CsOsOsH) +
group(Cs-CsHHH) + radical(CCOJ) + radical(ROOJ) + radical(CJCO)
 S(1007) S(1007) [CH2]C(O)C([O])O[O] 105.07
1008.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
7.61 102.57 34.37 42.08 51.49 55.97
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-OsCs) +
group(O2s-CsH) + group(O2s-OsH) + group(Cs-CsOsHH) + group(Cs-CsOsHH) +
group(Cs-OsOsHH) + radical(ROOJ) + radical(CCsJOH) + radical(OCJO)
 S(1008) S(1008) [O]O[CH]OC[CH]O 105.07
1009.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
5.19 103.45 33.39 41.92 51.47 55.60
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-OsCs) +
group(O2s-CsH) + group(O2s-OsH) + group(Cs-CsOsOsH) + group(Cs-CsHHH) +
group(Cs-OsOsHH) + radical(ROOJ) + radical(CJCO) + radical(OCJO)
 S(1009) S(1009) [CH2]C(O)O[CH]O[O] 105.07
1010.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-60.50 88.22 26.78 37.23 51.82 60.66
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-OsCs) +
group(O2s-CsH) + group(O2s-OsH) + group(Cs-CsCsHH) + group(Cs-CsOsOsH) +
group(Cs-CsOsOsH) + ring(Oxetane) + radical(ROOJ)
 S(1010) S(1010) [O]OC1CC(O)O1 105.07
1011.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-53.77 88.81 27.23 37.54 51.84 61.11
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-OsCs) +
group(O2s-CsH) + group(O2s-OsH) + group(Cs-CsCsOsH) + group(Cs-CsOsOsH) +
group(Cs-CsOsHH) + ring(Oxetane) + radical(ROOJ)
 S(1011) S(1011) [O]OC1OCC1O 105.07
1012.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-93.77 99.13 29.41 41.89 55.26 59.53
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-CsH) +
group(O2s-O2s(Cds-O2d)) + group(Cs-CsOsOsH) + group(Cs-CsHHH) + group(Cds-OdOsH)
+ radical(CJCOOH)
 S(1012) S(1012) [CH2]C(O)OOC=O 105.07
1013.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-91.83 96.17 30.85 42.39 55.56 59.98
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-O2s(Cds-O2d)) +
group(O2s-CsH) + group(Cs-CsOsHH) + group(Cs-CsOsHH) + group(Cds-OdOsH) +
radical(CCsJOH)
 S(1013) S(1013) O=COOC[CH]O 105.07
1014.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-59.53 92.40 29.74 41.45 52.59 57.55
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-OsCs) +
group(O2s-OsH) + group(Cs-(Cds-O2d)OsHH) + group(Cs-OsOsHH) + group(Cds-OdCsH) +
radical(ROOJ)
 S(1014) S(1014) [O]OCOCC=O 105.07
1015.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-75.72 100.25 29.40 37.87 50.27 55.58
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-CsH) +
group(O2s-OsH) + group(Cs-CsOsOsH) + group(Cs-(Cds-O2d)CsHH) + group(Cds-OdCsH)
+ radical(ROOJ)
 S(1015) S(1015) [O]OC(O)CC=O 105.07
1016.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-103.02 79.15 26.08 34.67 43.92 47.27
Thermo group additivity estimation: group(O2s-(Cds-O2d)(Cds-Cd)) +
group(O2s-(Cds-Cd)H) + group(Cds-CdsCsCs) + group(Cds-CdsHH) + group(Cds-OdOsH)
 S(1016) S(1016) C=C(O)OC=O 88.06
1017.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-115.56 76.64 26.46 37.35 45.23 48.82
Thermo group additivity estimation: group(O2s-(Cds-O2d)(Cds-Cd)) +
group(O2s-(Cds-Cd)H) + group(Cds-CdsOsH) + group(Cds-CdsOsH) + group(Cds-OdOsH)
 S(1017) S(1017) O=COC=CO 88.06
1018.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-105.15 83.15 25.89 33.56 41.58 45.20
Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(O2s-(Cds-O2d)H)
+ group(Cds-Cds(Cds-O2d)O2s) + group(Cds-O2d(Cds-Cds)O2s) + group(Cds-CdsHH)
 S(1018) S(1018) C=C(O)C(=O)O 88.06
1019.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-105.81 84.35 25.45 33.56 41.77 45.55
Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(O2s-(Cds-O2d)H)
+ group(Cd-Cd(CO)H) + group(Cds-CdsOsH) + group(Cds-O2d(Cds-Cds)O2s)
 S(1019) S(1019) O=C(O)C=CO 88.06
1020.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-48.32 89.39 25.00 31.47 43.19 47.94
Thermo group additivity estimation: group(O2s-CsH) + group(O2s-(Cds-O2d)H) +
group(Cs-(Cds-O2d)CsHH) + group(Cs-CsOsHH) + group(Cds-OdCsOs) + radical(CCOJ) +
radical(CCsJOH)
 S(1020) S(1020) [O]C(=O)C[CH]O 88.06
1021.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-43.80 90.60 22.96 31.49 43.54 47.94
Thermo group additivity estimation: group(O2s-CsH) + group(O2s-(Cds-O2d)H) +
group(Cs-(Cds-O2d)CsOsH) + group(Cs-CsHHH) + group(Cds-OdCsOs) + radical(CCOJ) +
radical(CJCO)
 S(1021) S(1021) [CH2]C(O)C([O])=O 88.06
1022.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-40.25 89.99 26.40 33.68 42.26 46.26
Thermo group additivity estimation: group(O2s-Cs(Cds-O2d)) + group(O2s-CsH) +
group(Cs-CsOsHH) + group(Cs-CsOsHH) + group(Cds-OdOsH) + radical(CCsJOH) +
radical((O)CJOCC)
 S(1022) S(1022) O=[C]OC[CH]O 88.06
1023.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-42.93 89.29 25.50 33.69 43.57 47.58
Thermo group additivity estimation: group(O2s-Cs(Cds-O2d)) + group(O2s-CsH) +
group(Cs-CsOsOsH) + group(Cs-CsHHH) + group(Cds-OdOsH) + radical(CJCO) +
radical((O)CJOC)
 S(1023) S(1023) [CH2]C(O)O[C]=O 88.06
1024.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-109.27 82.88 21.49 30.67 43.70 48.26
Thermo group additivity estimation: group(O2s-Cs(Cds-O2d)) +
group(Cs-(Cds-O2d)OsHH) + group(Cds-OdCsH) + group(Cds-OdOsH)
 S(1024) S(1024) O=CCOC=O 88.06
1025.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-124.43 84.70 22.33 30.67 42.92 47.81
Thermo group additivity estimation: group(O2s-(Cds-O2d)H) +
group(Cs-(Cds-O2d)(Cds-O2d)HH) + group(Cds-OdCsOs) + group(Cds-OdCsH)
 S(1025) S(1025) O=CCC(=O)O 88.06
1026.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-20.14 87.03 27.82 39.12 55.55 63.56
Thermo group additivity estimation: group(O2s-CsH) + group(Cs-CsCsOsH) +
group(Cs-CsCsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + radical(CJCO)
 S(1026) S(1026) [CH2]C(O)CC 73.11
1027.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-24.45 86.94 28.23 39.13 55.27 63.60
Thermo group additivity estimation: group(O2s-CsH) + group(Cs-CsCsHH) +
group(Cs-CsCsHH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + radical(CCsJOH)
 S(1027) S(1027) CCC[CH]O 73.11
1028.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-39.72 75.55 26.59 39.38 53.79 61.21
Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(Cs-CsOsHH) +
group(Cs-CsHHH) + group(Cds-CdsOsH) + group(Cds-CdsHH)
 S(1028) S(1028) C=COCC 72.11
1029.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
24.54 90.35 27.47 37.24 51.54 58.97
Thermo group additivity estimation: group(O2s-CsH) + group(Cs-CsCsHH) +
group(Cs-CsCsHH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + radical(CCsJOH) +
radical(RCCJ)
 S(1029) S(1029) [CH2]CC[CH]O 72.11
1030.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
28.85 90.44 27.00 37.28 51.75 58.93
Thermo group additivity estimation: group(O2s-CsH) + group(Cs-CsCsOsH) +
group(Cs-CsCsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + radical(CJCO) +
radical(RCCJ)
 S(1030) S(1030) [CH2]CC([CH2])O 72.11
1031.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-49.76 82.05 24.30 34.58 51.60 59.71
Thermo group additivity estimation: group(Cs-CsCsHH) + group(Cs-(Cds-O2d)CsHH) +
group(Cs-CsHHH) + group(Cds-OdCsH)
 S(1031) S(1031) CCCC=O 72.11
1032.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
9.84 86.30 24.69 34.94 48.09 54.39
Thermo group additivity estimation: group(O2s-CsH) + group(Cs-(Cds-Cds)CsOsH) +
group(Cs-CsHHH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + radical(CJCO)
 S(1032) S(1032) [CH2]C(O)C=C 71.10
1033.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
5.70 85.25 25.48 34.82 48.05 54.69
Thermo group additivity estimation: group(O2s-CsH) + group(Cs-(Cds-Cds)CsHH) +
group(Cs-CsOsHH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + radical(CCsJOH)
 S(1033) S(1033) C=CC[CH]O 71.10
1034.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
64.79 86.64 25.29 33.51 44.52 50.20
Thermo group additivity estimation: group(O2s-CsH) + group(Cs-(Cds-Cds)CsHH) +
group(Cs-CsOsHH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + radical(CCsJOH) +
radical(Cds_P)
 S(1034) S(1034) [CH]=CC[CH]O 70.09
1035.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
68.93 87.69 24.51 33.60 44.63 49.86
Thermo group additivity estimation: group(O2s-CsH) + group(Cs-(Cds-Cds)CsOsH) +
group(Cs-CsHHH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + radical(CJCO) +
radical(Cds_P)
 S(1035) S(1035) [CH]=CC([CH2])O 70.09
1036.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-18.44 76.66 20.40 30.59 45.45 50.13
Thermo group additivity estimation: group(Cs-(Cds-O2d)(Cds-Cds)HH) + group(Cds-
CdsCsH) + group(Cds-OdCsH) + group(Cds-CdsHH)
 S(1036) S(1036) C=CCC=O 70.09
1037.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-55.55 80.63 27.04 39.36 51.72 57.49
Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) +
group(Cs-(Cds-O2d)OsHH) + group(Cds-CdsOsH) + group(Cds-OdCsH) + group(Cds-
CdsHH)
 S(1037) S(1037) C=COCC=O 86.09
1038.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-60.16 87.71 25.60 35.28 49.16 54.74
Thermo group additivity estimation: group(O2s-CsH) + group(Cs-(Cds-O2d)OsHH) +
group(Cds-O2d(Cds-Cds)Cs) + group(Cd-Cd(CO)H) + group(Cds-CdsHH)
 S(1038) S(1038) C=CC(=O)CO 86.09
1039.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-12.13 92.14 28.73 38.04 49.35 55.44
Thermo group additivity estimation: group(O2s-CsH) + group(O2s-(Cds-Cd)H) +
group(Cs-(Cds-Cds)CsHH) + group(Cs-CsOsHH) + group(Cds-CdsCsOs) + group(Cds-
CdsHH) + radical(C=C(C)OJ) + radical(CCsJOH)
 S(1039) S(1039) C=C([O])C[CH]O 86.09
1040.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-7.99 93.19 27.93 38.18 49.39 55.14
Thermo group additivity estimation: group(O2s-CsH) + group(O2s-(Cds-Cd)H) +
group(Cs-(Cds-Cds)CsOsH) + group(Cs-CsHHH) + group(Cds-CdsCsOs) + group(Cds-
CdsHH) + radical(C=C(C)OJ) + radical(CJCO)
 S(1040) S(1040) [CH2]C(O)C(=C)[O] 86.09
1041.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
23.30 93.58 30.01 39.67 50.38 55.85
Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(O2s-CsH) +
group(Cs-CsOsHH) + group(Cs-CsOsHH) + group(Cds-CdsOsH) + group(Cds-CdsHH) +
radical(CCsJOH) + radical(C=CJO)
 S(1041) S(1041) C=[C]OC[CH]O 86.09
1042.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
20.88 94.46 29.04 39.50 50.38 55.47
Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(O2s-CsH) +
group(Cs-CsOsOsH) + group(Cs-CsHHH) + group(Cds-CdsOsH) + group(Cds-CdsHH) +
radical(CJCO) + radical(C=CJO)
 S(1042) S(1042) [CH2]C(O)O[C]=C 86.09
1043.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-5.72 95.68 28.83 36.80 48.56 54.51
Thermo group additivity estimation: group(O2s-CsH) + group(Cs-CsCsHH) +
group(Cs-(Cds-O2d)CsHH) + group(Cs-CsOsHH) + group(Cds-OdCsH) + radical(CCsJOH)
+ radical(CCCJ=O)
 S(1043) S(1043) O=[C]CC[CH]O 86.09
1044.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-1.40 95.77 28.35 36.95 48.62 54.57
Thermo group additivity estimation: group(O2s-CsH) + group(Cs-CsCsOsH) +
group(Cs-(Cds-O2d)CsHH) + group(Cs-CsHHH) + group(Cds-OdCsH) + radical(CJCO) +
radical(CCCJ=O)
 S(1044) S(1044) [CH2]C(O)C[C]=O 86.09
1045.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-64.62 82.51 20.91 33.50 49.69 56.99
Thermo group additivity estimation: group(O2s-CsH) + group(Cs-(Cds-O2d)CsOsH) +
group(Cs-CsCsHH) + group(Cs-(Cds-O2d)CsHH) + group(Cds-OdCsCs) +
ring(Cyclobutanone)
 S(1045) S(1045) O=C1CCC1O 86.09
1046.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-64.83 81.38 22.47 33.56 49.60 56.97
Thermo group additivity estimation: group(O2s-CsH) + group(Cs-CsCsOsH) +
group(Cs-(Cds-O2d)CsHH) + group(Cs-(Cds-O2d)CsHH) + group(Cds-OdCsCs) +
ring(Cyclobutanone)
 S(1046) S(1046) O=C1CC(O)C1 86.09
1047.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-36.97 81.62 29.35 40.48 51.47 56.25
Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(O2s-CsH) +
group(Cs-CsOsOsH) + group(Cs-CsHHH) + group(Ct-CtOs) + group(Ct-CtH)
 S(1047) S(1047) C#COC(C)O 86.09
1048.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-27.16 82.08 29.92 40.31 51.48 56.47
Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(O2s-CsH) +
group(Cs-CsOsHH) + group(Cs-CsOsHH) + group(Ct-CtOs) + group(Ct-CtH)
 S(1048) S(1048) C#COCCO 86.09
1049.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-69.26 87.43 25.19 33.99 48.92 55.67
Thermo group additivity estimation: group(Cs-(Cds-O2d)CsHH) +
group(Cs-(Cds-O2d)CsHH) + group(Cds-OdCsH) + group(Cds-OdCsH)
 S(1049) S(1049) O=CCCC=O 86.09
1050.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-68.96 81.77 25.83 37.53 50.81 55.13
Thermo group additivity estimation: group(O2s-(Cds-Cd)H) +
group(Cs-(Cds-O2d)(Cds-Cds)HH) + group(Cds-CdsCsOs) + group(Cds-OdCsH) +
group(Cds-CdsHH)
 S(1050) S(1050) C=C(O)CC=O 86.09
1051.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-73.73 87.31 24.49 34.11 48.79 55.28
Thermo group additivity estimation: group(Cs-(Cds-O2d)(Cds-O2d)HH) +
group(Cs-(Cds-O2d)HHH) + group(Cds-OdCsCs) + group(Cds-OdCsH)
 S(1051) S(1051) CC(=O)CC=O 86.09
1052.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
35.46 78.49 22.51 29.94 39.70 44.78
Thermo group additivity estimation: group(O2s-CsH) + group(Cs-CsCsOsH) +
group(Cs-CsHHH) + group(Cs-CsHHH) + radical(CJCO) + radical(CJCO)
 S(1052) S(1052) [CH2]C([CH2])O 58.08
1053.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
29.47 80.93 22.02 28.97 39.21 44.72
Thermo group additivity estimation: group(O2s-CsH) + group(Cs-CsCsHH) +
group(Cs-CsOsHH) + group(Cs-CsHHH) + radical(CCsJOH) + radical(RCCJ)
 S(1053) S(1053) [CH2]C[CH]O 58.08
1054.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-44.65 84.97 32.05 47.62 66.15 75.43
Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(Cs-CsCsHH) +
group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cds-CdsOsH) + group(Cds-CdsHH)
 S(1054) S(1054) C=COCCC 86.13
1055.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-44.51 92.45 30.06 43.82 63.83 73.63
Thermo group additivity estimation: group(O2s-CsH) + group(Cs-(Cds-Cds)CsCsH) +
group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cds-CdsCsH) + group(Cds-CdsHH)
 S(1055) S(1055) C=CC(C)CO 86.13
1056.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-47.72 82.34 32.01 47.99 66.37 75.57
Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(Cs-CsCsOsH) +
group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cds-CdsOsH) + group(Cds-CdsHH)
 S(1056) S(1056) C=COC(C)C 86.13
1057.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-45.59 92.50 30.30 44.08 63.97 73.50
Thermo group additivity estimation: group(O2s-CsH) + group(Cs-CsCsOsH) +
group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + group(Cds-CdsCsH) + group(Cds-CdsHH)
 S(1057) S(1057) C=CCC(C)O 86.13
1058.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
16.96 101.49 32.08 43.95 63.14 73.17
Thermo group additivity estimation: group(O2s-CsH) + group(Cs-CsCsHH) +
group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsOsHH) + group(Cs-CsHHH) +
radical(RCCJC) + radical(CCsJOH)
 S(1058) S(1058) C[CH]CC[CH]O 86.13
1059.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
21.27 101.58 31.57 44.11 63.19 73.21
Thermo group additivity estimation: group(O2s-CsH) + group(Cs-CsCsOsH) +
group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) +
radical(RCCJC) + radical(CJCO)
 S(1059) S(1059) [CH2]C(O)C[CH]C 86.13
1060.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
18.17 98.77 32.86 45.56 63.98 74.27
Thermo group additivity estimation: group(O2s-CsH) + group(Cs-CsCsCsH) +
group(Cs-CsCsHH) + longDistanceInteraction_noncyclic(CsCs-ST) + group(Cs-CsOsHH)
+ group(Cs-CsHHH) + group(Cs-CsHHH) + radical(CCsJOH) + radical(Isobutyl)
 S(1060) S(1060) [CH2]C(C)C[CH]O 86.13
1061.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
22.48 98.86 32.41 45.58 64.21 74.24
Thermo group additivity estimation: group(O2s-CsH) + group(Cs-CsCsCsH) +
group(Cs-CsCsOsH) + longDistanceInteraction_noncyclic(CsCs-ST) + group(Cs-CsHHH)
+ group(Cs-CsHHH) + group(Cs-CsHHH) + radical(Isobutyl) + radical(CJCO)
 S(1061) S(1061) [CH2]C(C)C([CH2])O 86.13
1062.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-42.52 93.75 30.38 43.69 63.83 73.37
Thermo group additivity estimation: group(O2s-CsH) + group(Cs-CsCsHH) +
group(Cs-(Cds-Cds)CsHH) + group(Cs-CsOsHH) + group(Cds-CdsCsH) + group(Cds-
CdsHH)
 S(1062) S(1062) C=CCCCO 86.13
1063.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-56.93 88.79 29.54 42.86 64.13 74.20
Thermo group additivity estimation: group(Cs-CsCsCsH) + group(Cs-(Cds-O2d)CsHH)
+ group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cds-OdCsH)
 S(1063) S(1063) CC(C)CC=O 86.13
1064.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-54.69 91.47 29.69 42.84 63.98 73.90
Thermo group additivity estimation: group(Cs-CsCsHH) + group(Cs-CsCsHH) +
group(Cs-(Cds-O2d)CsHH) + group(Cs-CsHHH) + group(Cds-OdCsH)
 S(1064) S(1064) CCCCC=O 86.13
1065.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-77.20 86.28 30.89 43.95 58.29 65.64
Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(O2s-CsH) +
group(Cs-CsOsHH) + group(Cs-CsOsHH) + group(Cds-CdsOsH) + group(Cds-CdsHH)
 S(1065) S(1065) C=COCCO 88.11
1066.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-78.32 94.76 28.83 40.45 56.08 63.38
Thermo group additivity estimation: group(O2s-CsH) + group(O2s-CsH) +
group(Cs-(Cds-Cds)CsOsH) + group(Cs-CsOsHH) + group(Cds-CdsCsH) + group(Cds-
CdsHH)
 S(1066) S(1066) C=CC(O)CO 88.11
1067.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-87.01 85.82 30.37 44.04 58.43 65.37
Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(O2s-CsH) +
group(Cs-CsOsOsH) + group(Cs-CsHHH) + group(Cds-CdsOsH) + group(Cds-CdsHH)
 S(1067) S(1067) C=COC(C)O 88.11
1068.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-84.88 93.21 28.66 40.14 56.07 63.28
Thermo group additivity estimation: group(O2s-CsH) + group(O2s-CsH) +
group(Cs-(Cds-Cds)CsHH) + group(Cs-CsOsOsH) + group(Cds-CdsCsH) + group(Cds-
CdsHH)
 S(1068) S(1068) C=CCC(O)O 88.11
1069.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-18.65 97.20 33.20 42.95 56.53 63.56
Thermo group additivity estimation: group(O2s-CsH) + group(O2s-CsH) + group(Cs-
CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsOsHH) + group(Cs-CsOsHH) +
radical(CCsJOH) + radical(CCsJOH)
 S(1069) S(1069) O[CH]CC[CH]O 88.11
1070.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-14.34 98.67 32.70 43.09 56.59 63.61
Thermo group additivity estimation: group(O2s-CsH) + group(O2s-CsH) + group(Cs-
CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CsOsHH) + group(Cs-CsHHH) +
radical(CCsJOH) + radical(CJCO)
 S(1070) S(1070) [CH2]C(O)C[CH]O 88.11
1071.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-10.03 97.38 32.21 43.20 56.68 63.63
Thermo group additivity estimation: group(O2s-CsH) + group(O2s-CsH) + group(Cs-
CsCsOsH) + group(Cs-CsCsOsH) + group(Cs-CsHHH) + group(Cs-CsHHH) + radical(CJCO)
+ radical(CJCO)
 S(1071) S(1071) [CH2]C(O)C([CH2])O 88.11
1072.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-90.31 91.52 28.48 39.61 56.18 64.23
Thermo group additivity estimation: group(O2s-CsH) + group(Cs-CsCsOsH) +
group(Cs-(Cds-O2d)CsHH) + group(Cs-CsHHH) + group(Cds-OdCsH)
 S(1072) S(1072) CC(O)CC=O 88.11
1073.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-87.24 92.77 28.54 39.24 55.94 64.13
Thermo group additivity estimation: group(O2s-CsH) + group(Cs-CsCsHH) +
group(Cs-(Cds-O2d)CsHH) + group(Cs-CsOsHH) + group(Cds-OdCsH)
 S(1073) S(1073) O=CCCCO 88.11
1074.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
49.65 83.98 21.09 27.98 37.37 42.08
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsOs) +
group(O2s-OsH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + radical(ROOJ) +
radical(CCsJOO)
 S(1074) S(1074) C[CH]OO[O] 76.05
1076.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-11.01 72.34 20.89 30.12 43.78 50.56
Thermo group additivity estimation: group(O2s-CsH) + group(Cs-CsCsOsH) +
group(Cs-CsHHH) + group(Cs-CsHHH) + radical(CC(C)OJ)
 S(1076) S(1076) CC(C)[O] 59.09
1077.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
13.55 83.76 23.13 31.48 42.38 47.14
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsOs) +
group(O2s-OsH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + radical(CCsJOO)
 S(1077) S(1077) C[CH]OOO 77.06
1078.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-33.63 84.76 23.04 30.42 42.05 46.66
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-CsH) +
group(O2s-OsH) + group(Cs-CsOsOsH) + group(Cs-CsHHH) + radical(CCOJ)
 S(1078) S(1078) CC([O])OO 77.06
1079.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
4.99 74.37 20.80 27.56 37.56 42.24
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsH) + group(Cs-
CsOsHH) + group(Cs-CsHHH) + radical(CCsJOOH)
 S(1079) S(1079) C[CH]OO 61.06
1080.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-51.41 78.35 18.42 24.66 35.15 40.02
Thermo group additivity estimation: group(O2s-CsH) + group(O2s-CsH) + group(Cs-
CsOsOsH) + group(Cs-CsHHH) + radical(CCOJ)
 S(1080) S(1080) CC([O])O 61.06
1081.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
5.26 85.35 23.20 31.38 44.86 51.27
Thermo group additivity estimation: group(O2s-CsH) + group(O2s-CsH) + group(Cs-
CsCsOsH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + radical(CC(C)OJ) + radical(CCOJ)
 S(1081) S(1081) CC([O])C[O] 74.08
1082.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-0.16 81.20 24.92 34.45 46.41 51.65
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsH) + group(Cs-
CsOsHH) + group(Cs-CsHHH) + group(Cs-OsOsHH) + radical(OCOJ) + radical(CCsJOCs)
 S(1082) S(1082) C[CH]OC[O] 74.08
1083.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-0.85 87.41 23.00 31.32 44.58 50.11
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsH) + group(Cs-
CsOsOsH) + group(Cs-CsHHH) + group(Cs-OsHHH) + radical(CCOJ) + radical(CsJOCH3)
 S(1083) S(1083) [CH2]OC(C)[O] 74.08
1084.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
51.32 82.43 25.09 34.21 47.49 53.32
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsCs) +
group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cs-OsHHH) + radical(CCsJOOC) +
radical(CsJOOC)
 S(1084) S(1084) [CH2]OO[CH]C 74.08
1085.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-8.37 69.72 21.53 30.81 45.64 52.32
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsCs) +
group(Cs-CsCsOsH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + ring(12dioxetane)
 S(1085) S(1085) CC1COO1 74.08
1086.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-63.26 68.69 20.46 33.83 47.11 52.95
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsCs) +
group(Cs-CsOsOsH) + group(Cs-CsHHH) + group(Cs-OsOsHH) + ring(Cyclobutane)
 S(1086) S(1086) CC1OCO1 74.08
1087.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-5.72 80.67 23.37 32.76 45.98 51.60
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-O2s(Cds-Cd)) +
group(Cs-OsHHH) + group(Cds-CdsOsH) + group(Cds-CdsHH)
 S(1087) S(1087) C=COOC 74.08
1088.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-76.94 72.56 25.64 38.67 47.04 52.10
Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(O2s-CsH) +
group(Cs-OsOsHH) + group(Cds-CdsOsH) + group(Cds-CdsHH)
 S(1088) S(1088) C=COCO 74.08
1089.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-46.68 78.78 22.24 30.88 42.24 47.04
Thermo group additivity estimation: group(O2s-Cs(Cds-O2d)) + group(Cs-CsOsHH) +
group(Cs-CsHHH) + group(Cds-OdOsH) + radical(CCsJOC(O)H)
 S(1089) S(1089) C[CH]OC=O 73.07
1090.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-27.10 83.84 19.96 28.44 40.28 45.77
Thermo group additivity estimation: group(O2s-CsH) + group(Cs-(Cds-O2d)CsOsH) +
group(Cs-CsHHH) + group(Cds-OdCsH) + radical(C=OCOJ)
 S(1090) S(1090) CC([O])C=O 73.07
1091.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
11.86 102.25 29.50 38.29 51.51 56.98
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-CsH) +
group(O2s-CsH) + group(O2s-OsH) + group(Cs-CsCsOsH) + group(Cs-CsOsOsH) +
group(Cs-CsHHH) + radical(CC(C)OJ) + radical(CCOJ) + radical(ROOJ)
 S(1091) S(1091) CC([O])C([O])O[O] 105.07
1092.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
9.14 102.82 29.79 36.32 50.66 55.45
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-OsCs) +
group(O2s-CsH) + group(O2s-OsH) + group(Cs-CsOsHH) + group(Cs-OsOsOsH) +
group(Cs-CsHHH) + radical(OCOJ) + radical(ROOJ) + radical(CCsJOCs)
 S(1092) S(1092) C[CH]OC([O])O[O] 105.07
1093.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
8.27 102.10 31.23 39.50 51.54 56.39
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-OsCs) +
group(O2s-CsH) + group(O2s-OsH) + group(Cs-CsOsOsH) + group(Cs-CsHHH) +
group(Cs-OsOsHH) + radical(CCOJ) + radical(ROOJ) + radical(OCJO)
 S(1093) S(1093) CC([O])O[CH]O[O] 105.07
1094.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
59.11 99.52 33.23 42.38 54.07 58.79
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsCs) +
group(O2s-OsCs) + group(O2s-OsH) + group(Cs-CsOsHH) + group(Cs-CsHHH) +
group(Cs-OsOsHH) + radical(ROOJ) + radical(CCsJOOC) + radical(OCJO)
 S(1094) S(1094) C[CH]OO[CH]O[O] 105.07
1095.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-1.78 85.24 27.75 37.91 52.04 58.14
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsCs) +
group(O2s-OsCs) + group(O2s-OsH) + group(Cs-CsCsOsH) + group(Cs-CsOsOsH) +
group(Cs-CsHHH) + ring(12dioxetane) + radical(ROOJ)
 S(1095) S(1095) CC1OOC1O[O] 105.07
1096.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-53.96 88.93 25.36 35.75 51.51 56.85
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsCs) +
group(O2s-OsCs) + group(O2s-OsH) + group(Cs-CsOsOsH) + group(Cs-OsOsOsH) +
group(Cs-CsHHH) + ring(Cyclobutane) + radical(ROOJ)
 S(1096) S(1096) CC1OC(O[O])O1 105.07
1097.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-43.99 94.68 27.74 40.99 55.64 60.99
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-O2s(Cds-O2d)) +
group(O2s-OsOs) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cds-OdOsH) +
radical(CCsJOO)
 S(1097) S(1097) C[CH]OOOC=O 105.07
1098.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-91.17 95.69 27.73 39.81 55.69 60.38
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-CsH) +
group(O2s-O2s(Cds-O2d)) + group(Cs-CsOsOsH) + group(Cs-CsHHH) + group(Cds-OdOsH)
+ radical(CCOJ)
 S(1098) S(1098) CC([O])OOC=O 105.07
1099.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
2.79 93.34 31.02 43.50 54.11 58.80
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsCs) +
group(O2s-O2s(Cds-Cd)) + group(O2s-OsH) + group(Cs-OsOsHH) + group(Cds-CdsOsH) +
group(Cds-CdsHH) + radical(ROOJ)
 S(1099) S(1099) C=COOCO[O] 105.07
1100.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-67.64 94.18 30.52 40.54 51.40 55.85
Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(O2s-OsCs) +
group(O2s-CsH) + group(O2s-OsH) + group(Cs-OsOsOsH) + group(Cds-CdsOsH) +
group(Cds-CdsHH) + radical(ROOJ)
 S(1100) S(1100) C=COC(O)O[O] 105.07
1101.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-36.40 88.96 21.26 29.71 43.16 48.36
Thermo group additivity estimation: group(O2s-CsH) + group(O2s-(Cds-O2d)H) +
group(Cs-(Cds-O2d)CsOsH) + group(Cs-CsHHH) + group(Cds-OdCsOs) + radical(C=OCOJ)
+ radical(CCOJ)
 S(1101) S(1101) CC([O])C([O])=O 88.06
1102.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-44.91 84.56 24.80 33.34 43.46 47.24
Thermo group additivity estimation: group(O2s-Cs(Cds-O2d)) +
group(O2s-(Cds-O2d)H) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cds-OdOsOs) +
radical(OC=OOJ) + radical(CCsJOC(O))
 S(1102) S(1102) C[CH]OC([O])=O 88.06
1103.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-39.85 87.94 23.36 31.27 43.61 48.41
Thermo group additivity estimation: group(O2s-Cs(Cds-O2d)) + group(O2s-CsH) +
group(Cs-CsOsOsH) + group(Cs-CsHHH) + group(Cds-OdOsH) + radical(CCOJ) +
radical((O)CJOC)
 S(1103) S(1103) CC([O])O[C]=O 88.06
1104.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-5.97 84.23 25.84 36.04 47.76 51.98
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-O2s(Cds-O2d)) +
group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cds-OdOsH) + radical(CCsJOOC) +
radical((O)CJOC)
 S(1104) S(1104) C[CH]OO[C]=O 88.06
1105.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-63.91 82.69 23.19 34.75 46.53 50.82
Thermo group additivity estimation: group(O2s-O2s(Cds-Cd)) +
group(O2s-O2s(Cds-O2d)) + group(Cds-CdsOsH) + group(Cds-CdsHH) + group(Cds-
OdOsH)
 S(1105) S(1105) C=COOC=O 88.06
1106.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-122.49 78.36 25.47 35.94 45.14 48.34
Thermo group additivity estimation: group(O2s-(Cds-O2d)(Cds-Cd)) +
group(O2s-(Cds-O2d)H) + group(Cds-CdsOsH) + group(Cds-OdOsOs) + group(Cds-CdsHH)
 S(1106) S(1106) C=COC(=O)O 88.06
1107.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
33.06 86.55 25.59 36.45 52.51 60.10
Thermo group additivity estimation: group(O2s-CsH) + group(Cs-CsCsOsH) +
group(Cs-CsCsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + radical(CC(C)OJ) +
radical(RCCJ)
 S(1107) S(1107) [CH2]CC(C)[O] 72.11
1108.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
33.61 86.27 28.72 38.90 52.72 59.80
Thermo group additivity estimation: group(O2s-CsCs) + group(Cs-CsOsHH) +
group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + radical(CCsJOCs) +
radical(CJCO)
 S(1108) S(1108) [CH2]CO[CH]C 72.11
1109.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
73.14 83.80 23.07 32.80 45.34 51.05
Thermo group additivity estimation: group(O2s-CsH) + group(Cs-(Cds-Cds)CsOsH) +
group(Cs-CsHHH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + radical(CC(C)OJ) +
radical(Cds_P)
 S(1109) S(1109) [CH]=CC(C)[O] 70.09
1110.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
65.97 77.92 27.58 38.12 47.08 51.81
Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(Cs-CsOsHH) +
group(Cs-CsHHH) + group(Cds-CdsOsH) + group(Cds-CdsHH) + radical(CCsJOC(O)) +
radical(Cds_P)
 S(1110) S(1110) [CH]=CO[CH]C 70.09
1111.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-3.03 76.24 23.17 33.86 45.93 52.17
Thermo group additivity estimation: group(O2s-(Cds-Cd)(Cds-Cd)) + group(Cds-
CdsOsH) + group(Cds-CdsOsH) + group(Cds-CdsHH) + group(Cds-CdsHH)
 S(1111) S(1111) C=COC=C 70.09
1112.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-3.78 89.30 26.50 37.38 50.10 56.33
Thermo group additivity estimation: group(O2s-CsH) + group(O2s-(Cds-Cd)H) +
group(Cs-(Cds-Cds)CsOsH) + group(Cs-CsHHH) + group(Cds-CdsCsOs) + group(Cds-
CdsHH) + radical(CC(C)OJ) + radical(C=C(C)OJ)
 S(1112) S(1112) C=C([O])C(C)[O] 86.09
1113.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-8.87 91.37 27.15 37.25 50.80 56.71
Thermo group additivity estimation: group(O2s-Cs(Cds-O2d)) + group(Cs-CsOsHH) +
group(Cs-CsHHH) + group(Cs-(Cds-O2d)HHH) + group(Cds-OdCsOs) +
radical(CCsJOC(O)) + radical(CJCO)
 S(1113) S(1113) [CH2]C(=O)O[CH]C 86.09
1114.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
23.96 93.11 26.89 37.07 50.58 56.22
Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(O2s-CsH) +
group(Cs-CsOsOsH) + group(Cs-CsHHH) + group(Cds-CdsOsH) + group(Cds-CdsHH) +
radical(CCOJ) + radical(C=CJO)
 S(1114) S(1114) C=[C]OC(C)[O] 86.09
1115.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
87.89 96.82 27.30 36.77 50.86 57.10
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-O2s(Cds-Cd)) +
group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cds-CdsOsH) + group(Cds-CdsHH) +
radical(CCsJOOC) + radical(C=CJO)
 S(1115) S(1115) C=[C]OO[CH]C 86.09
1116.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
2.80 91.88 26.89 36.18 49.29 55.76
Thermo group additivity estimation: group(O2s-CsH) + group(Cs-CsCsOsH) +
group(Cs-(Cds-O2d)CsHH) + group(Cs-CsHHH) + group(Cds-OdCsH) + radical(CC(C)OJ)
+ radical(CCCJ=O)
 S(1116) S(1116) CC([O])C[C]=O 86.09
1117.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
4.01 90.21 28.14 37.92 50.36 56.01
Thermo group additivity estimation: group(O2s-CsCs) + group(Cs-CsOsHH) +
group(Cs-(Cds-O2d)OsHH) + group(Cs-CsHHH) + group(Cds-OdCsH) + radical(CCsJOCs)
+ radical(CsCJ=O)
 S(1117) S(1117) C[CH]OC[C]=O 86.09
1118.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-75.84 77.14 20.88 33.28 50.81 61.15
Thermo group additivity estimation: group(O2s-Cs(Cds-O2d)) + group(Cs-CsCsOsH) +
group(Cs-(Cds-O2d)CsHH) + group(Cs-CsHHH) + group(Cds-OdCsOs) + ring(Beta-
Propiolactone)
 S(1118) S(1118) CC1CC(=O)O1 86.09
1119.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-49.89 78.46 21.67 34.78 51.03 57.65
Thermo group additivity estimation: group(O2s-CsCs) + group(Cs-(Cds-O2d)CsOsH) +
group(Cs-(Cds-O2d)OsHH) + group(Cs-CsHHH) + group(Cds-OdCsCs) +
ring(Cyclobutane)
 S(1119) S(1119) CC1OCC1=O 86.09
1120.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
41.53 86.18 28.76 39.09 52.60 58.20
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsCt) +
group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Ct-CtOs) + group(Ct-CtH)
 S(1120) S(1120) C#COOCC 86.09
1121.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
19.86 87.86 26.77 38.12 51.25 57.09
Thermo group additivity estimation: group(O2s-O2s(Cds-Cd)) + group(O2s-O2s(Cds-
Cd)) + group(Cds-CdsOsH) + group(Cds-CdsOsH) + group(Cds-CdsHH) + group(Cds-
CdsHH)
 S(1121) S(1121) C=COOC=C 86.09
1122.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-39.68 84.13 28.42 39.02 50.57 56.40
Thermo group additivity estimation: group(O2s-(Cds-Cd)(Cds-Cd)) +
group(O2s-(Cds-Cd)H) + group(Cds-CdsCsCs) + group(Cds-CdsOsH) + group(Cds-CdsHH)
+ group(Cds-CdsHH)
 S(1122) S(1122) C=COC(=C)O 86.09
1123.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
35.82 77.20 21.53 29.12 39.51 45.30
Thermo group additivity estimation: group(O2s-CsCs) + group(Cs-CsOsHH) +
group(Cs-CsHHH) + group(Cs-OsHHH) + radical(CCsJOCs) + radical(CsJOCC)
 S(1123) S(1123) [CH2]O[CH]C 58.08
1124.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
25.48 97.69 30.12 43.25 64.07 74.31
Thermo group additivity estimation: group(O2s-CsH) + group(Cs-CsCsOsH) +
group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) +
radical(CC(C)OJ) + radical(RCCJC)
 S(1124) S(1124) C[CH]CC(C)[O] 86.13
1125.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
25.55 96.73 32.38 45.68 64.55 73.72
Thermo group additivity estimation: group(O2s-CsCs) + group(Cs-CsCsHH) +
group(Cs-CsOsHH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) +
radical(CCJCO) + radical(CCsJOCs)
 S(1125) S(1125) C[CH]CO[CH]C 86.13
1126.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
26.69 94.97 30.96 44.82 64.85 75.45
Thermo group additivity estimation: group(O2s-CsH) + group(Cs-CsCsCsH) +
group(Cs-CsCsOsH) + longDistanceInteraction_noncyclic(CsCs-ST) + group(Cs-CsHHH)
+ group(Cs-CsHHH) + group(Cs-CsHHH) + radical(CC(C)OJ) + radical(Isobutyl)
 S(1126) S(1126) [CH2]C(C)C(C)[O] 86.13
1127.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
26.09 94.65 35.24 48.08 65.24 74.03
Thermo group additivity estimation: group(O2s-CsCs) +
longDistanceInteraction_noncyclic(OsCs-ST) + group(Cs-CsCsOsH) + group(Cs-
CsOsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + radical(CCsJOCs)
+ radical(CJC(C)OC)
 S(1127) S(1127) [CH2]C(C)O[CH]C 86.13
1128.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-35.81 77.39 27.42 43.06 65.42 79.64
Thermo group additivity estimation: group(O2s-CsCs) + group(Cs-CsCsOsH) +
group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) +
ring(Oxetane)
 S(1128) S(1128) CC1CC(C)O1 86.13
1129.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-34.98 78.72 27.19 42.76 65.31 79.76
Thermo group additivity estimation: group(O2s-CsCs) + group(Cs-CsCsCsH) +
group(Cs-CsCsOsH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) +
ring(Oxetane)
 S(1129) S(1129) CC1COC1C 86.13
1130.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-33.87 91.83 29.92 43.20 64.22 74.02
Thermo group additivity estimation: group(O2s-CsCs) + group(Cs-CsOsHH) +
group(Cs-(Cds-Cds)OsHH) + group(Cs-CsHHH) + group(Cds-CdsCsH) + group(Cds-CdsHH)
 S(1130) S(1130) C=CCOCC 86.13
1131.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-10.13 94.78 31.25 42.33 57.27 64.81
Thermo group additivity estimation: group(O2s-CsH) + group(O2s-CsH) + group(Cs-
CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CsOsHH) + group(Cs-CsHHH) +
radical(CC(C)OJ) + radical(CCsJOH)
 S(1131) S(1131) CC([O])C[CH]O 88.11
1132.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-11.25 95.65 33.49 43.70 57.38 64.34
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsH) + group(Cs-
CsOsHH) + group(Cs-CsOsHH) + group(Cs-CsOsHH) + group(Cs-CsHHH) +
radical(CCsJOCs) + radical(CCsJOH)
 S(1132) S(1132) C[CH]OC[CH]O 88.11
1133.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-5.82 94.87 30.78 42.37 57.46 64.78
Thermo group additivity estimation: group(O2s-CsH) + group(O2s-CsH) + group(Cs-
CsCsOsH) + group(Cs-CsCsOsH) + group(Cs-CsHHH) + group(Cs-CsHHH) +
radical(CC(C)OJ) + radical(CJCO)
 S(1133) S(1133) [CH2]C(O)C(C)[O] 88.11
1134.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-13.67 96.53 32.50 43.59 57.34 63.97
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsH) + group(Cs-
CsOsOsH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) +
radical(CCsJOCs) + radical(CJCO)
 S(1134) S(1134) [CH2]C(O)O[CH]C 88.11
1135.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-75.10 80.87 25.77 39.12 57.49 69.43
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsH) + group(Cs-
CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CsOsOsH) + group(Cs-CsHHH) +
ring(Oxetane)
 S(1135) S(1135) CC1CC(O)O1 88.11
1136.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-68.37 80.07 26.26 39.40 57.57 69.84
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsH) + group(Cs-
CsCsOsH) + group(Cs-CsCsOsH) + group(Cs-CsOsHH) + group(Cs-CsHHH) +
ring(Oxetane)
 S(1136) S(1136) CC1OCC1O 88.11
1137.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-76.19 88.76 28.15 39.90 57.45 65.08
Thermo group additivity estimation: group(O2s-CsCs) + group(Cs-CsOsHH) +
group(Cs-(Cds-O2d)OsHH) + group(Cs-CsHHH) + group(Cds-OdCsH)
 S(1137) S(1137) CCOCC=O 88.11
1138.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-1.61 89.60 29.42 41.49 58.32 65.93
Thermo group additivity estimation: group(O2s-CsH) + group(O2s-CsH) + group(Cs-
CsCsOsH) + group(Cs-CsCsOsH) + group(Cs-CsHHH) + group(Cs-CsHHH) +
radical(CC(C)OJ) + radical(CC(C)OJ)
 S(1138) S(1138) CC([O])C(C)[O] 88.11
1139.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-10.59 95.18 30.38 41.17 57.39 64.82
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsH) + group(Cs-
CsOsOsH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + radical(CCOJ)
+ radical(CCsJOCs)
 S(1139) S(1139) C[CH]OC(C)[O] 88.11
1140.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
41.48 93.01 30.90 42.49 59.90 67.67
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsCs) +
group(Cs-CsOsHH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) +
radical(CCsJOOC) + radical(CCsJOOC)
 S(1140) S(1140) C[CH]OO[CH]C 88.11
1141.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-16.37 75.13 26.96 39.42 58.24 66.68
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsCs) +
group(Cs-CsCsOsH) + group(Cs-CsCsOsH) + group(Cs-CsHHH) + group(Cs-CsHHH) +
ring(12dioxetane)
 S(1141) S(1141) CC1OOC1C 88.11
1142.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-73.33 77.81 25.20 39.19 58.59 66.19
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsCs) +
group(Cs-CsOsOsH) + group(Cs-CsOsOsH) + group(Cs-CsHHH) + group(Cs-CsHHH) +
ring(Cyclobutane)
 S(1142) S(1142) CC1OC(C)O1 88.11
1143.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-13.87 89.70 29.48 41.90 59.04 66.29
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-O2s(Cds-Cd)) +
group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cds-CdsOsH) + group(Cds-CdsHH)
 S(1143) S(1143) C=COOCC 88.11
1144.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
66.16 66.08 15.22 19.52 26.64 29.96
Thermo group additivity estimation: group(O2s-CsCs) + group(Cs-OsHHH) +
group(Cs-OsHHH) + radical(CH2_triplet)
 S(1144) S(1144) [CH]OC 44.05
1145.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
58.02 72.92 21.33 28.70 39.61 44.67
Thermo group additivity estimation: group(O2s-CsCs) + group(Cs-CsOsHH) +
group(Cs-CsHHH) + group(Cs-OsHHH) + radical(CH2_triplet)
 S(1145) S(1145) C[C]OC 58.08
1146.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-31.58 66.53 20.50 30.22 40.79 46.49
Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(Cs-OsHHH) +
group(Cds-CdsOsH) + group(Cds-CdsHH)
 S(1146) S(1146) C=COC 58.08
1147.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
39.16 69.01 15.37 19.19 27.28 31.35
Thermo group additivity estimation: group(O2s-CsH) + group(Cs-CsOsHH) +
group(Cs-CsHHH) + radical(CCOJ) + radical(CCsJOH)
 S(1147) S(1147) C[CH][O] 44.05
1148.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
41.76 77.25 22.65 29.73 39.74 45.08
Thermo group additivity estimation: group(O2s-CsCs) + group(Cs-CsOsHH) +
group(Cs-CsHHH) + group(Cs-OsHHH) + radical(CCsJOCs) + radical(CJCO)
 S(1148) S(1148) [CH2][CH]OC 58.08
1149.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-1.55 76.92 21.74 29.86 43.00 49.51
Thermo group additivity estimation: group(O2s-CsCs) + group(Cs-CsOsHH) +
group(Cs-CsHHH) + group(Cs-OsHHH) + radical(CJCO)
 S(1149) S(1149) [CH2]COC 59.09
1150.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
52.35 65.45 16.46 21.15 27.13 30.14
Thermo group additivity estimation: group(O2s-CsH) + group(Cs-CsOsHH) +
group(Cs-CsHHH) + radical(CH2_triplet)
 S(1150) S(1150) C[C]O 44.05
1151.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-72.38 84.00 20.65 28.73 40.02 43.61
Thermo group additivity estimation: group(O2s-Cs(Cds-O2d)) +
group(Cs-(Cds-O2d)OsHH) + group(Cds-OdCsH) + group(Cds-OdOsH) + radical(CsCJ=O)
 S(1151) S(1151) O=[C]COC=O 87.05
1152.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-85.85 84.89 23.56 30.12 39.10 42.98
Thermo group additivity estimation: group(O2s-(Cds-O2d)H) +
group(Cs-(Cds-O2d)(Cds-O2d)HH) + group(Cds-OdCsOs) + group(Cds-OdCsH) +
radical(C=OCCJ=O)
 S(1152) S(1152) O=[C]CC(=O)O 87.05
1153.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-77.89 86.53 21.96 28.43 37.28 41.23
Thermo group additivity estimation: group(O2s-(Cds-O2d)(Cds-O2d)) +
group(Cs-(Cds-O2d)HHH) + group(Cds-OdCsOs) + group(Cds-OdOsH) + radical((O)CJOC)
 S(1153) S(1153) CC(=O)O[C]=O 87.05
1154.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-63.29 83.82 22.61 29.62 38.81 42.01
Thermo group additivity estimation: group(O2s-(Cds-O2d)H) +
group(Cs-(Cds-O2d)HHH) + group(Cds-O2d(Cds-O2d)Cs) + group(Cds-O2d(Cds-O2d)O2s)
+ radical(C=OC=OOJ)
 S(1154) S(1154) CC(=O)C([O])=O 87.05
1155.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-6.52 83.09 24.37 33.52 47.70 54.69
Thermo group additivity estimation: group(Cs-(Cds-O2d)CsHH) + group(Cs-CsHHH) +
group(Cs-(Cds-O2d)HHH) + group(Cds-OdCsCs) + radical(CJCC=O)
 S(1155) S(1155) [CH2]CC(C)=O 71.10
1156.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
32.90 79.81 20.66 28.34 40.56 45.56
Thermo group additivity estimation: group(Cs-(Cds-O2d)HHH) + group(Cds-O2d(Cds-
Cds)Cs) + group(Cd-Cd(CO)H) + group(Cds-CdsHH) + radical(Cds_P)
 S(1156) S(1156) [CH]=CC(C)=O 69.08
1157.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-12.99 92.35 30.40 42.34 60.19 69.03
Thermo group additivity estimation: group(Cs-(Cds-O2d)CsCsH) + group(Cs-CsHHH) +
group(Cs-CsHHH) + group(Cs-(Cds-O2d)HHH) + group(Cds-OdCsCs) +
radical(CJC(C)C=O)
 S(1157) S(1157) [CH2]C(C)C(C)=O 85.12
1158.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-14.58 93.55 28.07 40.24 59.60 68.67
Thermo group additivity estimation: group(Cs-CsCsHH) + group(Cs-(Cds-O2d)CsHH) +
group(Cs-CsHHH) + group(Cs-(Cds-O2d)HHH) + group(Cds-OdCsCs) + radical(CCJCC=O)
 S(1158) S(1158) C[CH]CC(C)=O 85.12
1159.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
47.05 73.67 16.40 25.95 36.38 39.91
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsCs) +
group(O2s-OsOs) + group(Cs-CsOsOsH) + group(Cs-CsHHH) + ring(Cyclobutane) +
radical(Cs_P)
 S(1159) S(1159) C[C]1OOO1 75.04
1160.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-0.53 74.99 17.74 24.32 33.78 39.93
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsCs) +
group(O2s-CsH) + group(Cs-CsOsOsOs) + group(Cs-CsHHH) + ring(dioxirane) +
radical(CCOJ)
 S(1160) S(1160) CC1([O])OO1 75.04
1161.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
60.44 101.35 27.10 34.73 43.40 47.23
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsCs) +
group(O2s-OsOs) + group(O2s-OsH) + group(O2s-OsH) + group(Cs-CsOsOsH) +
group(Cs-CsHHH) + radical(ROOJ) + radical(ROOJ) + radical(Cs_P)
 S(1161) S(1161) C[C](O[O])OO[O] 107.04
1162.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
13.86 98.71 27.19 32.74 43.04 47.84
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsCs) +
group(O2s-CsH) + group(O2s-OsH) + group(O2s-OsH) + group(Cs-CsOsOsOs) +
group(Cs-CsHHH) + radical(CCOJ) + radical(ROOJ) + radical(ROOJ)
 S(1162) S(1162) CC([O])(O[O])O[O] 107.04
1163.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-49.04 94.56 22.50 33.91 44.63 49.72
Thermo group additivity estimation: group(O2s-O2s(Cds-O2d)) + group(O2s-OsOs) +
group(O2s-OsOs) + group(O2s-OsH) + group(Cs-(Cds-O2d)HHH) + group(Cds-OdCsOs) +
radical(ROOJ)
 S(1163) S(1163) CC(=O)OOO[O] 107.04
1164.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-2.29 85.31 22.23 28.37 36.75 40.70
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-CsH) +
group(O2s-OsH) + group(Cs-CsOsOsH) + group(Cs-CsHHH) + radical(ROOJ) +
radical(Cs_P)
 S(1164) S(1164) C[C](O)O[O] 76.05
1165.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
37.19 66.86 15.30 22.18 29.52 34.33
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsCs) +
group(Cs-CsOsOsH) + group(Cs-CsHHH) + ring(dioxirane) + radical(Cs_P)
 S(1165) S(1165) C[C]1OO1 59.04

Reactions (2337)

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Reaction List:

IndexReactionFamily
1. H2(4) + CH2(S)(3) ⇔ methane(1) 1,2_Insertion_carbene
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.6+6.5+6.4+6.5
Arrhenius(A=(71881.9,'m^3/(mol*s)'), n=0.444, Ea=(-5.08576,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [carbene;R_H] for rate rule [carbene;H2] Euclidian distance = 1.0 family: 1,2_Insertion_carbene""")
H298 (kcal/mol) = -120.36
S298 (cal/mol*K) = -31.96
G298 (kcal/mol) = -110.83
! Template reaction: 1,2_Insertion_carbene ! Flux pairs: CH2(S)(3), methane(1); H2(4), methane(1); ! Estimated using template [carbene;R_H] for rate rule [carbene;H2] ! Euclidian distance = 1.0 ! family: 1,2_Insertion_carbene H2(4)+CH2(S)(3)=methane(1) 7.188190e+10 0.444 -1.216
17. HO2(7) + CH2(S)(3) ⇔ CH3O2(12) 1,2_Insertion_carbene
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.6+6.5+6.4+6.5
Arrhenius(A=(71881.9,'m^3/(mol*s)'), n=0.444, Ea=(-5.08576,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [carbene;R_H] Euclidian distance = 0 family: 1,2_Insertion_carbene""")
H298 (kcal/mol) = -98.82
S298 (cal/mol*K) = -35.15
G298 (kcal/mol) = -88.35
! Template reaction: 1,2_Insertion_carbene ! Flux pairs: CH2(S)(3), CH3O2(12); HO2(7), CH3O2(12); ! Estimated using an average for rate rule [carbene;R_H] ! Euclidian distance = 0 ! family: 1,2_Insertion_carbene HO2(7)+CH2(S)(3)=CH3O2(12) 7.188190e+10 0.444 -1.216
19. H(6) + CH2O2(18) ⇔ CH3O2(12) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.2+7.5+7.8+7.9
Arrhenius(A=(5250.69,'m^3/(mol*s)'), n=1.27262, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.1368631905, Tref=1000.0, N=1, correlation='Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_2CNO->O_3R!H->O',), comment="""BM rule fitted to 2 training reactions at node Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_2CNO->O_3R!H->O Total Standard Deviation in ln(k): 11.5401827615 Exact match found for rate rule [Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_2CNO->O_3R!H->O] Euclidian distance = 0 family: R_Recombination""")
H298 (kcal/mol) = -98.91
S298 (cal/mol*K) = -26.70
G298 (kcal/mol) = -90.95
! Template reaction: R_Recombination ! Flux pairs: CH2O2(18), CH3O2(12); H(6), CH3O2(12); ! BM rule fitted to 2 training reactions at node Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_2CNO->O_3R!H->O ! Total Standard Deviation in ln(k): 11.5401827615 ! Exact match found for rate rule [Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_2CNO->O_3R!H->O] ! Euclidian distance = 0 ! family: R_Recombination H(6)+CH2O2(18)=CH3O2(12) 5.250690e+09 1.273 0.000
22. oxygen(2) + CH3O2(12) ⇔ HO2(7) + CH2O2(18) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -15.0-4.0-0.1+1.9
Arrhenius(A=(360000,'cm^3/(mol*s)'), n=2.27, Ea=(197.631,'kJ/mol'), T0=(1,'K'), comment="""From training reaction 199 used for C/H3/O;O2b Exact match found for rate rule [C/H3/O;O2b] Euclidian distance = 0 Multiplied by reaction path degeneracy 6.0 family: H_Abstraction""")
H298 (kcal/mol) = 47.24
S298 (cal/mol*K) = 5.00
G298 (kcal/mol) = 45.74
! Template reaction: H_Abstraction ! Flux pairs: oxygen(2), HO2(7); CH3O2(12), CH2O2(18); ! From training reaction 199 used for C/H3/O;O2b ! Exact match found for rate rule [C/H3/O;O2b] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 6.0 ! family: H_Abstraction oxygen(2)+CH3O2(12)=HO2(7)+CH2O2(18) 3.600000e+05 2.270 47.235
23. oxygen(2) + CH3O2(12) ⇔ CH3O4(20) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.1+2.2+3.6+4.4
Arrhenius(A=(212954,'m^3/(mol*s)'), n=0.348287, Ea=(80.5809,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.0108230153501, var=2.70964383578, Tref=1000.0, N=19, correlation='Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R Total Standard Deviation in ln(k): 3.32718707999 Exact match found for rate rule [Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: R_Recombination Ea raised from 74.1 to 80.6 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 17.70
S298 (cal/mol*K) = -30.22
G298 (kcal/mol) = 26.71
! Template reaction: R_Recombination ! Flux pairs: CH3O2(12), CH3O4(20); oxygen(2), CH3O4(20); ! BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R ! Total Standard Deviation in ln(k): 3.32718707999 ! Exact match found for rate rule [Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: R_Recombination ! Ea raised from 74.1 to 80.6 kJ/mol to match endothermicity of reaction. oxygen(2)+CH3O2(12)=CH3O4(20) 2.129540e+11 0.348 19.259
25. CH3(5) + CH3O2(12) ⇔ CH2O2(18) + methane(1) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.7+3.2+4.5+5.3
Arrhenius(A=(2.19e-07,'cm^3/(mol*s)'), n=5.58, Ea=(16.3021,'kJ/mol'), T0=(1,'K'), comment="""From training reaction 201 used for C/H3/O;C_methyl Exact match found for rate rule [C/H3/O;C_methyl] Euclidian distance = 0 Multiplied by reaction path degeneracy 3.0 family: H_Abstraction""")
H298 (kcal/mol) = -5.90
S298 (cal/mol*K) = -2.61
G298 (kcal/mol) = -5.12
! Template reaction: H_Abstraction ! Flux pairs: CH3(5), methane(1); CH3O2(12), CH2O2(18); ! From training reaction 201 used for C/H3/O;C_methyl ! Exact match found for rate rule [C/H3/O;C_methyl] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 3.0 ! family: H_Abstraction CH3(5)+CH3O2(12)=CH2O2(18)+methane(1) 2.190000e-07 5.580 3.896
26. CH3(5) + CH3O2(12) ⇔ COOC(21) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.5+6.6+6.7+6.8
Arrhenius(A=(113109,'m^3/(mol*s)'), n=0.518507, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.0123104015705, var=1.98462212699, Tref=1000.0, N=3, correlation='Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_2R->C',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_2R->C Total Standard Deviation in ln(k): 2.8551336178 Exact match found for rate rule [Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_2R->C] Euclidian distance = 0 family: R_Recombination""")
H298 (kcal/mol) = -70.34
S298 (cal/mol*K) = -37.68
G298 (kcal/mol) = -59.11
! Template reaction: R_Recombination ! Flux pairs: CH3O2(12), COOC(21); CH3(5), COOC(21); ! BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_2R->C ! Total Standard Deviation in ln(k): 2.8551336178 ! Exact match found for rate rule [Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_2R->C] ! Euclidian distance = 0 ! family: R_Recombination CH3(5)+CH3O2(12)=COOC(21) 1.131090e+11 0.519 0.000
28. HO2(7) + CH3O2(12) ⇔ OO(11) + CH2O2(18) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.4+2.1+3.9+5.0
Arrhenius(A=(0.00035,'cm^3/(mol*s)'), n=4.85, Ea=(57.6555,'kJ/mol'), T0=(1,'K'), Tmin=(100,'K'), Tmax=(3000,'K'), comment="""From training reaction 197 used for C/H3/O;O_rad/NonDeO Exact match found for rate rule [C/H3/O;O_rad/NonDeO] Euclidian distance = 0 Multiplied by reaction path degeneracy 3.0 family: H_Abstraction""")
H298 (kcal/mol) = 13.78
S298 (cal/mol*K) = 0.21
G298 (kcal/mol) = 13.72
! Template reaction: H_Abstraction ! Flux pairs: HO2(7), OO(11); CH3O2(12), CH2O2(18); ! From training reaction 197 used for C/H3/O;O_rad/NonDeO ! Exact match found for rate rule [C/H3/O;O_rad/NonDeO] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 3.0 ! family: H_Abstraction HO2(7)+CH3O2(12)=OO(11)+CH2O2(18) 3.500000e-04 4.850 13.780
29. HO2(7) + CH3O2(12) ⇔ COOOO(22) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.0+6.1+6.1+6.2
Arrhenius(A=(106477,'m^3/(mol*s)'), n=0.348287, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.0108230153501, var=2.70964383578, Tref=1000.0, N=19, correlation='Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R Total Standard Deviation in ln(k): 3.32718707999 Exact match found for rate rule [Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R] Euclidian distance = 0 family: R_Recombination""")
H298 (kcal/mol) = -18.82
S298 (cal/mol*K) = -36.16
G298 (kcal/mol) = -8.05
! Template reaction: R_Recombination ! Flux pairs: CH3O2(12), COOOO(22); HO2(7), COOOO(22); ! BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R ! Total Standard Deviation in ln(k): 3.32718707999 ! Exact match found for rate rule [Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R] ! Euclidian distance = 0 ! family: R_Recombination HO2(7)+CH3O2(12)=COOOO(22) 1.064770e+11 0.348 0.000
30. CH2O2(18) + COO(15) ⇔ CH3O2(12) + CH3O2(12) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.1+3.8+4.7+5.4
Arrhenius(A=(8.47937e-13,'m^3/(mol*s)'), n=5.28597, Ea=(0.519513,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O/H/NonDeO;C_pri_rad] for rate rule [O/H/NonDeO;C_rad/H2/O] Euclidian distance = 1.0 family: H_Abstraction""")
H298 (kcal/mol) = -10.71
S298 (cal/mol*K) = 0.93
G298 (kcal/mol) = -10.99
! Template reaction: H_Abstraction ! Flux pairs: COO(15), CH3O2(12); CH2O2(18), CH3O2(12); ! Estimated using template [O/H/NonDeO;C_pri_rad] for rate rule [O/H/NonDeO;C_rad/H2/O] ! Euclidian distance = 1.0 ! family: H_Abstraction CH2O2(18)+COO(15)=CH3O2(12)+CH3O2(12) 8.479371e-07 5.286 0.124
31. CH3O2(12) + CH3O2(12) ⇔ COOOOC(23) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.7+5.8+5.8+5.9
Arrhenius(A=(53238.5,'m^3/(mol*s)'), n=0.348287, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.0108230153501, var=2.70964383578, Tref=1000.0, N=19, correlation='Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R Total Standard Deviation in ln(k): 3.32718707999 Exact match found for rate rule [Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R] Euclidian distance = 0 family: R_Recombination""")
H298 (kcal/mol) = -21.89
S298 (cal/mol*K) = -37.30
G298 (kcal/mol) = -10.78
! Template reaction: R_Recombination ! Flux pairs: CH3O2(12), COOOOC(23); CH3O2(12), COOOOC(23); ! BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R ! Total Standard Deviation in ln(k): 3.32718707999 ! Exact match found for rate rule [Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R] ! Euclidian distance = 0 ! family: R_Recombination CH3O2(12)+CH3O2(12)=COOOOC(23) 5.323850e+10 0.348 0.000
32. H(6) + methane(1) ⇔ H2(4) + CH3(5) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.3+5.2+6.4+7.1
Arrhenius(A=(4100,'cm^3/(mol*s)'), n=3.156, Ea=(8755,'cal/mol'), T0=(1,'K'), comment="""Matched reaction 186 CH4b + H <=> CH3_p1 + H2_p in H_Abstraction/training This reaction matched rate rule [C_methane;H_rad] family: H_Abstraction""")
H298 (kcal/mol) = 0.60
S298 (cal/mol*K) = 5.71
G298 (kcal/mol) = -1.10
! Template reaction: H_Abstraction ! Flux pairs: H(6), H2(4); methane(1), CH3(5); ! Matched reaction 186 CH4b + H <=> CH3_p1 + H2_p in H_Abstraction/training ! This reaction matched rate rule [C_methane;H_rad] ! family: H_Abstraction H(6)+methane(1)=H2(4)+CH3(5) 4.100000e+03 3.156 8.755
33. H2(4) + CH2(T)(8) ⇔ H(6) + CH3(5) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.2+3.3+4.5+5.1
Arrhenius(A=(397.245,'m^3/(mol*s)'), n=1.18, Ea=(53.7679,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [X_H;CH2_triplet] + [H2;Y_1centerbirad] for rate rule [H2;CH2_triplet] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: H_Abstraction""")
H298 (kcal/mol) = -6.56
S298 (cal/mol*K) = -4.08
G298 (kcal/mol) = -5.35
! Template reaction: H_Abstraction ! Flux pairs: H2(4), H(6); CH2(T)(8), CH3(5); ! Estimated using average of templates [X_H;CH2_triplet] + [H2;Y_1centerbirad] for rate rule [H2;CH2_triplet] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: H_Abstraction H2(4)+CH2(T)(8)=H(6)+CH3(5) 3.972449e+08 1.180 12.851
35. oxygen(2) + H2(4) ⇔ H(6) + HO2(7) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -16.3-3.9+0.2+2.3
Arrhenius(A=(2.9e+14,'cm^3/(mol*s)','*|/',5), n=0, Ea=(236.982,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(800,'K'), comment="""Matched reaction 305 H2 + O2 <=> HO2_r12 + H in H_Abstraction/training This reaction matched rate rule [Orad_O_H;H_rad] family: H_Abstraction""")
H298 (kcal/mol) = 52.53
S298 (cal/mol*K) = 1.90
G298 (kcal/mol) = 51.96
! Template reaction: H_Abstraction ! Flux pairs: H2(4), H(6); oxygen(2), HO2(7); ! Matched reaction 305 H2 + O2 <=> HO2_r12 + H in H_Abstraction/training ! This reaction matched rate rule [Orad_O_H;H_rad] ! family: H_Abstraction oxygen(2)+H2(4)=H(6)+HO2(7) 2.900000e+14 0.000 56.640
37. H(6) + CH3O2(12) ⇔ H2(4) + CH2O2(18) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.9+4.3+4.5+4.5
Arrhenius(A=(5.4e+10,'cm^3/(mol*s)'), n=0, Ea=(7.78224,'kJ/mol'), T0=(1,'K'), comment="""From training reaction 202 used for C/H3/O;H_rad Exact match found for rate rule [C/H3/O;H_rad] Euclidian distance = 0 Multiplied by reaction path degeneracy 3.0 family: H_Abstraction""")
H298 (kcal/mol) = -5.30
S298 (cal/mol*K) = 3.10
G298 (kcal/mol) = -6.22
! Template reaction: H_Abstraction ! Flux pairs: H(6), H2(4); CH3O2(12), CH2O2(18); ! From training reaction 202 used for C/H3/O;H_rad ! Exact match found for rate rule [C/H3/O;H_rad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 3.0 ! family: H_Abstraction H(6)+CH3O2(12)=H2(4)+CH2O2(18) 5.400000e+10 0.000 1.860
39. H(6) + H(6) ⇔ H2(4) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.1+4.4+4.5+4.6
Arrhenius(A=(5.45e+10,'cm^3/(mol*s)'), n=0, Ea=(6.276,'kJ/mol'), T0=(1,'K'), Tmin=(278,'K'), Tmax=(372,'K'), comment="""Matched reaction 56 H + H <=> H2 in R_Recombination/training This reaction matched rate rule [Root_1R->H_N-2R->S_2CHNO->H] family: R_Recombination""")
H298 (kcal/mol) = -104.21
S298 (cal/mol*K) = -23.60
G298 (kcal/mol) = -97.17
! Template reaction: R_Recombination ! Flux pairs: H(6), H2(4); H(6), H2(4); ! Matched reaction 56 H + H <=> H2 in R_Recombination/training ! This reaction matched rate rule [Root_1R->H_N-2R->S_2CHNO->H] ! family: R_Recombination H(6)+H(6)=H2(4) 5.450000e+10 0.000 1.500
41. H(6) + CH2O2(24) ⇔ CH3O2(19) Birad_R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+7.0+7.0+7.0
Arrhenius(A=(1e+07,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [H_rad;Birad] Euclidian distance = 0 family: Birad_R_Recombination""")
H298 (kcal/mol) = -115.53
S298 (cal/mol*K) = -28.59
G298 (kcal/mol) = -107.01
! Template reaction: Birad_R_Recombination ! Flux pairs: H(6), CH3O2(19); CH2O2(24), CH3O2(19); ! Estimated using an average for rate rule [H_rad;Birad] ! Euclidian distance = 0 ! family: Birad_R_Recombination H(6)+CH2O2(24)=CH3O2(19) 1.000000e+13 0.000 0.000
44. H(6) + CH2O2(18) ⇔ CH3O2(19) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.2+7.5+7.8+7.9
Arrhenius(A=(5250.69,'m^3/(mol*s)'), n=1.27262, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.1368631905, Tref=1000.0, N=1, correlation='Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_2CNO->O_3R!H->O',), comment="""BM rule fitted to 2 training reactions at node Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_2CNO->O_3R!H->O Total Standard Deviation in ln(k): 11.5401827615 Exact match found for rate rule [Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_2CNO->O_3R!H->O] Euclidian distance = 0 family: R_Recombination""")
H298 (kcal/mol) = -88.20
S298 (cal/mol*K) = -27.64
G298 (kcal/mol) = -79.96
! Template reaction: R_Recombination ! Flux pairs: H(6), CH3O2(19); CH2O2(18), CH3O2(19); ! BM rule fitted to 2 training reactions at node Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_2CNO->O_3R!H->O ! Total Standard Deviation in ln(k): 11.5401827615 ! Exact match found for rate rule [Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_2CNO->O_3R!H->O] ! Euclidian distance = 0 ! family: R_Recombination H(6)+CH2O2(18)=CH3O2(19) 5.250690e+09 1.273 0.000
45. CH3O2(19) ⇔ CH3O2(27) intra_OH_migration
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.4+5.6+7.3+8.2
Arrhenius(A=(5.53658e+10,'s^-1'), n=0, Ea=(99.0214,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [RnOOH;C_rad_out_2H] for rate rule [ROOH;C_rad_out_2H] Euclidian distance = 1.0 family: intra_OH_migration""")
H298 (kcal/mol) = -55.84
S298 (cal/mol*K) = 0.52
G298 (kcal/mol) = -56.00
! Template reaction: intra_OH_migration ! Flux pairs: CH3O2(19), CH3O2(27); ! Estimated using template [RnOOH;C_rad_out_2H] for rate rule [ROOH;C_rad_out_2H] ! Euclidian distance = 1.0 ! family: intra_OH_migration CH3O2(19)=CH3O2(27) 5.536582e+10 0.000 23.667
47. HO2(7) + CH2O2(24) ⇔ oxygen(2) + CH3O2(19) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.4+5.1+4.9+4.9
Arrhenius(A=(49497.5,'m^3/(mol*s)'), n=0, Ea=(-6.8513,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Orad_O_H;Y_rad_birad_trirad_quadrad] for rate rule [Orad_O_H;Y_1centerbirad] Euclidian distance = 1.0 family: H_Abstraction""")
H298 (kcal/mol) = -63.86
S298 (cal/mol*K) = -6.88
G298 (kcal/mol) = -61.80
! Template reaction: H_Abstraction ! Flux pairs: HO2(7), oxygen(2); CH2O2(24), CH3O2(19); ! Estimated using template [Orad_O_H;Y_rad_birad_trirad_quadrad] for rate rule [Orad_O_H;Y_1centerbirad] ! Euclidian distance = 1.0 ! family: H_Abstraction HO2(7)+CH2O2(24)=oxygen(2)+CH3O2(19) 4.949747e+10 0.000 -1.637
48. HO2(7) + CH2O2(18) ⇔ oxygen(2) + CH3O2(19) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.7+5.0+4.7+4.6
Arrhenius(A=(1.75e+10,'cm^3/(mol*s)'), n=0, Ea=(-13.7026,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""From training reaction 404 used for Orad_O_H;O_rad/NonDeO Exact match found for rate rule [Orad_O_H;O_rad/NonDeO] Euclidian distance = 0 family: H_Abstraction""")
H298 (kcal/mol) = -36.53
S298 (cal/mol*K) = -5.94
G298 (kcal/mol) = -34.76
! Template reaction: H_Abstraction ! Flux pairs: HO2(7), oxygen(2); CH2O2(18), CH3O2(19); ! From training reaction 404 used for Orad_O_H;O_rad/NonDeO ! Exact match found for rate rule [Orad_O_H;O_rad/NonDeO] ! Euclidian distance = 0 ! family: H_Abstraction HO2(7)+CH2O2(18)=oxygen(2)+CH3O2(19) 1.750000e+10 0.000 -3.275
49. oxygen(2) + CH3O2(19) ⇔ CH3O4(28) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.3+6.4+6.4+6.5
Arrhenius(A=(212954,'m^3/(mol*s)'), n=0.348287, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.0108230153501, var=2.70964383578, Tref=1000.0, N=19, correlation='Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R Total Standard Deviation in ln(k): 3.32718707999 Exact match found for rate rule [Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: R_Recombination""")
H298 (kcal/mol) = -38.29
S298 (cal/mol*K) = -35.64
G298 (kcal/mol) = -27.67
! Template reaction: R_Recombination ! Flux pairs: CH3O2(19), CH3O4(28); oxygen(2), CH3O4(28); ! BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R ! Total Standard Deviation in ln(k): 3.32718707999 ! Exact match found for rate rule [Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: R_Recombination oxygen(2)+CH3O2(19)=CH3O4(28) 2.129540e+11 0.348 0.000
51. CH2O2(24) + methane(1) ⇔ CH3(5) + CH3O2(19) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.8+4.4+5.7+6.4
Arrhenius(A=(200651,'m^3/(mol*s)'), n=0.833333, Ea=(64.9405,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C_methane;Y_1centerbirad] Euclidian distance = 0 Multiplied by reaction path degeneracy 4.0 family: H_Abstraction""")
H298 (kcal/mol) = -10.72
S298 (cal/mol*K) = 0.73
G298 (kcal/mol) = -10.94
! Template reaction: H_Abstraction ! Flux pairs: methane(1), CH3(5); CH2O2(24), CH3O2(19); ! Estimated using an average for rate rule [C_methane;Y_1centerbirad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 4.0 ! family: H_Abstraction CH2O2(24)+methane(1)=CH3(5)+CH3O2(19) 2.006512e+11 0.833 15.521
52. CH2O2(18) + methane(1) ⇔ CH3(5) + CH3O2(19) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -3.8+1.6+3.6+4.6
Arrhenius(A=(47000,'cm^3/(mol*s)'), n=2.5, Ea=(87.864,'kJ/mol'), T0=(1,'K'), comment="""From training reaction 189 used for C_methane;O_rad/NonDeO Exact match found for rate rule [C_methane;O_rad/NonDeO] Euclidian distance = 0 Multiplied by reaction path degeneracy 4.0 family: H_Abstraction""")
H298 (kcal/mol) = 16.61
S298 (cal/mol*K) = 1.68
G298 (kcal/mol) = 16.11
! Template reaction: H_Abstraction ! Flux pairs: methane(1), CH3(5); CH2O2(18), CH3O2(19); ! From training reaction 189 used for C_methane;O_rad/NonDeO ! Exact match found for rate rule [C_methane;O_rad/NonDeO] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 4.0 ! family: H_Abstraction CH2O2(18)+methane(1)=CH3(5)+CH3O2(19) 4.700000e+04 2.500 21.000
53. CH3(5) + CH3O2(19) ⇔ CCOO(29) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.9+7.1+7.3+7.3
Arrhenius(A=(104369,'m^3/(mol*s)'), n=0.705194, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0346096610536, var=0.973963688559, Tref=1000.0, N=10, correlation='Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Sp-3R!H-2R',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Sp-3R!H-2R Total Standard Deviation in ln(k): 2.06542394964 Exact match found for rate rule [Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Sp-3R!H-2R] Euclidian distance = 0 family: R_Recombination""")
H298 (kcal/mol) = -89.84
S298 (cal/mol*K) = -36.63
G298 (kcal/mol) = -78.93
! Template reaction: R_Recombination ! Flux pairs: CH3O2(19), CCOO(29); CH3(5), CCOO(29); ! BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Sp-3R!H-2R ! Total Standard Deviation in ln(k): 2.06542394964 ! Exact match found for rate rule [Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Sp-3R!H-2R] ! Euclidian distance = 0 ! family: R_Recombination CH3(5)+CH3O2(19)=CCOO(29) 1.043690e+11 0.705 0.000
55. OO(11) + CH2O2(24) ⇔ HO2(7) + CH3O2(19) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.1+4.4+5.2+5.7
Arrhenius(A=(14.197,'m^3/(mol*s)'), n=1.66084, Ea=(34.0664,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [O/H/NonDeO;Y_1centerbirad] + [H2O2;Y_rad_birad_trirad_quadrad] for rate rule [H2O2;Y_1centerbirad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: H_Abstraction""")
H298 (kcal/mol) = -30.40
S298 (cal/mol*K) = -2.09
G298 (kcal/mol) = -29.78
! Template reaction: H_Abstraction ! Flux pairs: OO(11), HO2(7); CH2O2(24), CH3O2(19); ! Estimated using average of templates [O/H/NonDeO;Y_1centerbirad] + [H2O2;Y_rad_birad_trirad_quadrad] for rate rule [H2O2;Y_1centerbirad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: H_Abstraction OO(11)+CH2O2(24)=HO2(7)+CH3O2(19) 1.419702e+07 1.661 8.142
56. HO2(7) + CH3O2(19) ⇔ OO(11) + CH2O2(18) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.9+3.9+5.1+5.8
Arrhenius(A=(41000,'cm^3/(mol*s)'), n=2.5, Ea=(42.7019,'kJ/mol'), T0=(1,'K'), comment="""From training reaction 208 used for O/H/NonDeO;O_rad/NonDeO Exact match found for rate rule [O/H/NonDeO;O_rad/NonDeO] Euclidian distance = 0 family: H_Abstraction""")
H298 (kcal/mol) = 3.07
S298 (cal/mol*K) = 1.14
G298 (kcal/mol) = 2.73
! Template reaction: H_Abstraction ! Flux pairs: HO2(7), OO(11); CH3O2(19), CH2O2(18); ! From training reaction 208 used for O/H/NonDeO;O_rad/NonDeO ! Exact match found for rate rule [O/H/NonDeO;O_rad/NonDeO] ! Euclidian distance = 0 ! family: H_Abstraction HO2(7)+CH3O2(19)=OO(11)+CH2O2(18) 4.100000e+04 2.500 10.206
57. HO2(7) + CH3O2(19) ⇔ OOCOO(30) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.0+6.1+6.1+6.2
Arrhenius(A=(106477,'m^3/(mol*s)'), n=0.348287, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.0108230153501, var=2.70964383578, Tref=1000.0, N=19, correlation='Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R Total Standard Deviation in ln(k): 3.32718707999 Exact match found for rate rule [Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R] Euclidian distance = 0 family: R_Recombination""")
H298 (kcal/mol) = -74.81
S298 (cal/mol*K) = -42.96
G298 (kcal/mol) = -62.01
! Template reaction: R_Recombination ! Flux pairs: CH3O2(19), OOCOO(30); HO2(7), OOCOO(30); ! BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R ! Total Standard Deviation in ln(k): 3.32718707999 ! Exact match found for rate rule [Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R] ! Euclidian distance = 0 ! family: R_Recombination HO2(7)+CH3O2(19)=OOCOO(30) 1.064770e+11 0.348 0.000
58. CH2O2(18) + COO(15) ⇔ CH3O2(12) + CH3O2(19) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.9+3.9+5.1+5.8
Arrhenius(A=(41000,'cm^3/(mol*s)'), n=2.5, Ea=(42.7019,'kJ/mol'), T0=(1,'K'), comment="""From training reaction 208 used for O/H/NonDeO;O_rad/NonDeO Exact match found for rate rule [O/H/NonDeO;O_rad/NonDeO] Euclidian distance = 0 family: H_Abstraction""")
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Template reaction: H_Abstraction ! Flux pairs: COO(15), CH3O2(19); CH2O2(18), CH3O2(12); ! From training reaction 208 used for O/H/NonDeO;O_rad/NonDeO ! Exact match found for rate rule [O/H/NonDeO;O_rad/NonDeO] ! Euclidian distance = 0 ! family: H_Abstraction CH2O2(18)+COO(15)=CH3O2(12)+CH3O2(19) 4.100000e+04 2.500 10.206 DUPLICATE
59. CH2O2(24) + COO(15) ⇔ CH3O2(12) + CH3O2(19) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.9+5.9+6.2+6.4
Arrhenius(A=(8.7e+12,'cm^3/(mol*s)'), n=0, Ea=(19.874,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [O/H/NonDeO;Y_1centerbirad] Euclidian distance = 0 family: H_Abstraction""")
H298 (kcal/mol) = -27.33
S298 (cal/mol*K) = -0.95
G298 (kcal/mol) = -27.05
! Template reaction: H_Abstraction ! Flux pairs: COO(15), CH3O2(12); CH2O2(24), CH3O2(19); ! Estimated using an average for rate rule [O/H/NonDeO;Y_1centerbirad] ! Euclidian distance = 0 ! family: H_Abstraction CH2O2(24)+COO(15)=CH3O2(12)+CH3O2(19) 8.700000e+12 0.000 4.750
60. CH2O2(18) + COO(15) ⇔ CH3O2(12) + CH3O2(19) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.9+3.9+5.1+5.8
Arrhenius(A=(41000,'cm^3/(mol*s)'), n=2.5, Ea=(42.7019,'kJ/mol'), T0=(1,'K'), comment="""From training reaction 208 used for O/H/NonDeO;O_rad/NonDeO Exact match found for rate rule [O/H/NonDeO;O_rad/NonDeO] Euclidian distance = 0 family: H_Abstraction""")
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Template reaction: H_Abstraction ! Flux pairs: COO(15), CH3O2(12); CH2O2(18), CH3O2(19); ! From training reaction 208 used for O/H/NonDeO;O_rad/NonDeO ! Exact match found for rate rule [O/H/NonDeO;O_rad/NonDeO] ! Euclidian distance = 0 ! family: H_Abstraction CH2O2(18)+COO(15)=CH3O2(12)+CH3O2(19) 4.100000e+04 2.500 10.206 DUPLICATE
61. CH3O2(12) + CH3O2(19) ⇔ COOCOO(31) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.0+6.1+6.1+6.2
Arrhenius(A=(106477,'m^3/(mol*s)'), n=0.348287, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.0108230153501, var=2.70964383578, Tref=1000.0, N=19, correlation='Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R Total Standard Deviation in ln(k): 3.32718707999 Exact match found for rate rule [Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R] Euclidian distance = 0 family: R_Recombination""")
H298 (kcal/mol) = -77.88
S298 (cal/mol*K) = -42.72
G298 (kcal/mol) = -65.15
! Template reaction: R_Recombination ! Flux pairs: CH3O2(19), COOCOO(31); CH3O2(12), COOCOO(31); ! BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R ! Total Standard Deviation in ln(k): 3.32718707999 ! Exact match found for rate rule [Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R] ! Euclidian distance = 0 ! family: R_Recombination CH3O2(12)+CH3O2(19)=COOCOO(31) 1.064770e+11 0.348 0.000
62. H2(4) + CH2O2(24) ⇔ H(6) + CH3O2(19) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.9+3.0+4.6+5.5
Arrhenius(A=(231776,'m^3/(mol*s)'), n=0.75, Ea=(89.2238,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [H2;Y_1centerbirad] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: H_Abstraction""")
H298 (kcal/mol) = -11.32
S298 (cal/mol*K) = -4.98
G298 (kcal/mol) = -9.84
! Template reaction: H_Abstraction ! Flux pairs: H2(4), H(6); CH2O2(24), CH3O2(19); ! Estimated using an average for rate rule [H2;Y_1centerbirad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: H_Abstraction H2(4)+CH2O2(24)=H(6)+CH3O2(19) 2.317758e+11 0.750 21.325
63. H(6) + CH3O2(19) ⇔ H2(4) + CH2O2(18) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.9+4.3+4.5+4.5
Arrhenius(A=(5.4e+10,'cm^3/(mol*s)'), n=0, Ea=(7.78224,'kJ/mol'), T0=(1,'K'), comment="""From training reaction 203 used for O/H/NonDeO;H_rad Exact match found for rate rule [O/H/NonDeO;H_rad] Euclidian distance = 0 family: H_Abstraction""")
H298 (kcal/mol) = -16.01
S298 (cal/mol*K) = 4.03
G298 (kcal/mol) = -17.21
! Template reaction: H_Abstraction ! Flux pairs: H(6), H2(4); CH3O2(19), CH2O2(18); ! From training reaction 203 used for O/H/NonDeO;H_rad ! Exact match found for rate rule [O/H/NonDeO;H_rad] ! Euclidian distance = 0 ! family: H_Abstraction H(6)+CH3O2(19)=H2(4)+CH2O2(18) 5.400000e+10 0.000 1.860
65. CH2O2(24) + COO(15) ⇔ CH3O2(19) + CH3O2(19) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.0+6.2+6.5+6.7
Arrhenius(A=(2.1e+13,'cm^3/(mol*s)'), n=0, Ea=(22.1961,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C/H3/O;Y_1centerbirad] Euclidian distance = 0 Multiplied by reaction path degeneracy 3.0 family: H_Abstraction""")
H298 (kcal/mol) = -16.62
S298 (cal/mol*K) = -1.88
G298 (kcal/mol) = -16.06
! Template reaction: H_Abstraction ! Flux pairs: COO(15), CH3O2(19); CH2O2(24), CH3O2(19); ! Estimated using an average for rate rule [C/H3/O;Y_1centerbirad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 3.0 ! family: H_Abstraction CH2O2(24)+COO(15)=CH3O2(19)+CH3O2(19) 2.100000e+13 0.000 5.305
66. CH2O2(18) + COO(15) ⇔ CH3O2(19) + CH3O2(19) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.0+2.8+4.4+5.4
Arrhenius(A=(0.00035,'cm^3/(mol*s)'), n=4.85, Ea=(44.8106,'kJ/mol'), T0=(1,'K'), Tmin=(100,'K'), Tmax=(3000,'K'), comment="""From training reaction 197 used for C/H3/O;O_rad/NonDeO Exact match found for rate rule [C/H3/O;O_rad/NonDeO] Euclidian distance = 0 Multiplied by reaction path degeneracy 3.0 family: H_Abstraction""")
H298 (kcal/mol) = 10.71
S298 (cal/mol*K) = -0.93
G298 (kcal/mol) = 10.99
! Template reaction: H_Abstraction ! Flux pairs: COO(15), CH3O2(19); CH2O2(18), CH3O2(19); ! From training reaction 197 used for C/H3/O;O_rad/NonDeO ! Exact match found for rate rule [C/H3/O;O_rad/NonDeO] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 3.0 ! family: H_Abstraction CH2O2(18)+COO(15)=CH3O2(19)+CH3O2(19) 3.500000e-04 4.850 10.710
67. CH3O2(19) + CH3O2(19) ⇔ OOCCOO(32) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.6+6.8+7.0+7.0
Arrhenius(A=(52184.5,'m^3/(mol*s)'), n=0.705194, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0346096610536, var=0.973963688559, Tref=1000.0, N=10, correlation='Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Sp-3R!H-2R',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Sp-3R!H-2R Total Standard Deviation in ln(k): 2.06542394964 Exact match found for rate rule [Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Sp-3R!H-2R] Euclidian distance = 0 family: R_Recombination""")
H298 (kcal/mol) = -89.50
S298 (cal/mol*K) = -38.35
G298 (kcal/mol) = -78.07
! Template reaction: R_Recombination ! Flux pairs: CH3O2(19), OOCCOO(32); CH3O2(19), OOCCOO(32); ! BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Sp-3R!H-2R ! Total Standard Deviation in ln(k): 2.06542394964 ! Exact match found for rate rule [Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Sp-3R!H-2R] ! Euclidian distance = 0 ! family: R_Recombination CH3O2(19)+CH3O2(19)=OOCCOO(32) 5.218450e+10 0.705 0.000
69. H2(4) + CO(33) ⇔ CH2O(25) 1,2_Insertion_CO
T/[K] 500100015002000
log10(k/[mole,m,s]) -29.3-11.0-4.8-1.7
Arrhenius(A=(2.89e+09,'cm^3/(mol*s)'), n=1.16, Ea=(343.506,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Matched reaction 2 H2 + CO <=> CH2O in 1,2_Insertion_CO/training This reaction matched rate rule [CO;H2] family: 1,2_Insertion_CO""")
H298 (kcal/mol) = -100.05
S298 (cal/mol*K) = -17.84
G298 (kcal/mol) = -94.74
! Template reaction: 1,2_Insertion_CO ! Flux pairs: CO(33), CH2O(25); H2(4), CH2O(25); ! Matched reaction 2 H2 + CO <=> CH2O in 1,2_Insertion_CO/training ! This reaction matched rate rule [CO;H2] ! family: 1,2_Insertion_CO H2(4)+CO(33)=CH2O(25) 2.890000e+09 1.160 82.100
72. CH3(5) + CH3O(36) ⇔ CH2O(25) + methane(1) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.9+7.9+7.9+7.9
Arrhenius(A=(8.49e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), comment="""Matched reaction 57 CH3O + CH3 <=> CH4 + CH2O in Disproportionation/training This reaction matched rate rule [C_methyl;O_Csrad] family: Disproportionation""")
H298 (kcal/mol) = -73.33
S298 (cal/mol*K) = -8.64
G298 (kcal/mol) = -70.75
! Template reaction: Disproportionation ! Flux pairs: CH3(5), methane(1); CH3O(36), CH2O(25); ! Matched reaction 57 CH3O + CH3 <=> CH4 + CH2O in Disproportionation/training ! This reaction matched rate rule [C_methyl;O_Csrad] ! family: Disproportionation CH3(5)+CH3O(36)=CH2O(25)+methane(1) 8.490000e+13 0.000 0.000
77. oxygen(2) + CH2O(25) ⇔ CH2O3(38) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -31.6-11.7-4.9-1.3
Arrhenius(A=(4660,'cm^3/(mol*s)'), n=3.17, Ea=(361.847,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [Od_CO-HH;YJ] for rate rule [Od_CO-HH;O2b] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond Ea raised from 357.1 to 361.8 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 85.34
S298 (cal/mol*K) = -27.90
G298 (kcal/mol) = 93.66
! Template reaction: R_Addition_MultipleBond ! Flux pairs: oxygen(2), CH2O3(38); CH2O(25), CH2O3(38); ! Estimated using template [Od_CO-HH;YJ] for rate rule [Od_CO-HH;O2b] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: R_Addition_MultipleBond ! Ea raised from 357.1 to 361.8 kJ/mol to match endothermicity of reaction. oxygen(2)+CH2O(25)=CH2O3(38) 4.660000e+03 3.170 86.483
78. oxygen(2) + CH2O(25) ⇔ CH2O3(39) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -13.6-4.3-1.1+0.6
Arrhenius(A=(0.148573,'m^3/(mol*s)'), n=1.743, Ea=(167.164,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [CO-HH_O;OJ] for rate rule [CO-HH_O;O2b] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond Ea raised from 162.5 to 167.2 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 38.84
S298 (cal/mol*K) = -30.32
G298 (kcal/mol) = 47.88
! Template reaction: R_Addition_MultipleBond ! Flux pairs: oxygen(2), CH2O3(39); CH2O(25), CH2O3(39); ! Estimated using template [CO-HH_O;OJ] for rate rule [CO-HH_O;O2b] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: R_Addition_MultipleBond ! Ea raised from 162.5 to 167.2 kJ/mol to match endothermicity of reaction. oxygen(2)+CH2O(25)=CH2O3(39) 1.485732e+05 1.743 39.953
81. OH(D)(9) + CH3(5) ⇔ CO(40) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.8+7.8+7.8+7.8
Arrhenius(A=(6.03e+13,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Matched reaction 73 CH3 + OH <=> CH4O in R_Recombination/training This reaction matched rate rule [Root_N-1R->H_N-1CNOS->N_1COS->O_2R->C] family: R_Recombination""")
H298 (kcal/mol) = -93.49
S298 (cal/mol*K) = -32.18
G298 (kcal/mol) = -83.90
! Template reaction: R_Recombination ! Flux pairs: OH(D)(9), CO(40); CH3(5), CO(40); ! Matched reaction 73 CH3 + OH <=> CH4O in R_Recombination/training ! This reaction matched rate rule [Root_N-1R->H_N-1CNOS->N_1COS->O_2R->C] ! family: R_Recombination OH(D)(9)+CH3(5)=CO(40) 6.030000e+13 0.000 0.000
82. CH2(T)(8) + CH3O(36) ⇔ CH2O(25) + CH3(5) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.1+6.1+6.1+6.1
Arrhenius(A=(1.21e+12,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Matched reaction 55 CH2 + CH3O <=> CH3 + CH2O in Disproportionation/training This reaction matched rate rule [CH2_triplet;O_Csrad] family: Disproportionation""")
H298 (kcal/mol) = -79.29
S298 (cal/mol*K) = -7.01
G298 (kcal/mol) = -77.20
! Template reaction: Disproportionation ! Flux pairs: CH2(T)(8), CH3(5); CH3O(36), CH2O(25); ! Matched reaction 55 CH2 + CH3O <=> CH3 + CH2O in Disproportionation/training ! This reaction matched rate rule [CH2_triplet;O_Csrad] ! family: Disproportionation CH2(T)(8)+CH3O(36)=CH2O(25)+CH3(5) 1.210000e+12 0.000 0.000
85. CH2O(25) + CH3(5) ⇔ C2H5O(41) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.3+4.7+5.7+6.4
Arrhenius(A=(0.00496014,'m^3/(mol*s)'), n=2.86104, Ea=(29.6854,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [R_R;CsJ-HHH] + [Od_CO-HH;YJ] for rate rule [Od_CO-HH;CsJ-HHH] Euclidian distance = 3.0 family: R_Addition_MultipleBond""")
H298 (kcal/mol) = -8.12
S298 (cal/mol*K) = -31.46
G298 (kcal/mol) = 1.26
! Template reaction: R_Addition_MultipleBond ! Flux pairs: CH3(5), C2H5O(41); CH2O(25), C2H5O(41); ! Estimated using average of templates [R_R;CsJ-HHH] + [Od_CO-HH;YJ] for rate rule [Od_CO-HH;CsJ-HHH] ! Euclidian distance = 3.0 ! family: R_Addition_MultipleBond CH2O(25)+CH3(5)=C2H5O(41) 4.960142e+03 2.861 7.095
86. CH2O(25) + CH3(5) ⇔ C2H5O(42) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.7+4.4+5.2+5.7
Arrhenius(A=(216,'cm^3/(mol*s)'), n=2.97, Ea=(15.8992,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Matched reaction 2817 CH2O + CH3 <=> C2H5O-2 in R_Addition_MultipleBond/training This reaction matched rate rule [CO-HH_O;CsJ-HHH] family: R_Addition_MultipleBond""")
H298 (kcal/mol) = -13.07
S298 (cal/mol*K) = -30.59
G298 (kcal/mol) = -3.96
! Template reaction: R_Addition_MultipleBond ! Flux pairs: CH3(5), C2H5O(42); CH2O(25), C2H5O(42); ! Matched reaction 2817 CH2O + CH3 <=> C2H5O-2 in R_Addition_MultipleBond/training ! This reaction matched rate rule [CO-HH_O;CsJ-HHH] ! family: R_Addition_MultipleBond CH2O(25)+CH3(5)=C2H5O(42) 2.160000e+02 2.970 3.800
89. OH(D)(9) + HO2(7) ⇔ OOO(43) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.3+7.3+7.3+7.3
Arrhenius(A=(2e+07,'m^3/(mol*s)'), n=1.78837e-07, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.1368631905, Tref=1000.0, N=1, correlation='Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_N-2R->C_N-3R!H->N_2OS->O',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_N-2R->C_N-3R!H->N_2OS->O Total Standard Deviation in ln(k): 11.5401827615 Exact match found for rate rule [Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_N-2R->C_N-3R!H->N_2OS->O] Euclidian distance = 0 family: R_Recombination""")
H298 (kcal/mol) = -33.04
S298 (cal/mol*K) = -35.02
G298 (kcal/mol) = -22.61
! Template reaction: R_Recombination ! Flux pairs: OH(D)(9), OOO(43); HO2(7), OOO(43); ! BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_N-2R->C_N-3R!H->N_2OS->O ! Total Standard Deviation in ln(k): 11.5401827615 ! Exact match found for rate rule [Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_N-2R->C_N-3R!H->N_2OS->O] ! Euclidian distance = 0 ! family: R_Recombination OH(D)(9)+HO2(7)=OOO(43) 2.000000e+13 0.000 0.000
90. oxygen(2) + CH3O(36) ⇔ HO2(7) + CH2O(25) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+7.1+7.1+7.1
Arrhenius(A=(1.14418e+13,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), comment="""Matched reaction 53 CH3O + O2 <=> HO2 + CH2O in Disproportionation/training This reaction matched rate rule [O2b;O_Csrad] family: Disproportionation""")
H298 (kcal/mol) = -20.19
S298 (cal/mol*K) = -1.03
G298 (kcal/mol) = -19.89
! Template reaction: Disproportionation ! Flux pairs: oxygen(2), HO2(7); CH3O(36), CH2O(25); ! Matched reaction 53 CH3O + O2 <=> HO2 + CH2O in Disproportionation/training ! This reaction matched rate rule [O2b;O_Csrad] ! family: Disproportionation oxygen(2)+CH3O(36)=HO2(7)+CH2O(25) 1.144180e+13 0.000 0.000
92. CH3O3(44) ⇔ HO2(7) + CH2O(25) HO2_Elimination_from_PeroxyRadical
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.1+6.4+8.5+9.6
Arrhenius(A=(6.38e+12,'s^-1','*|/',5), n=0, Ea=(123.219,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(600,'K'), comment="""Matched reaction 14 CH3O3 <=> CH2O + HO2 in HO2_Elimination_from_PeroxyRadical/training This reaction matched rate rule [R2OO_O] family: HO2_Elimination_from_PeroxyRadical""")
H298 (kcal/mol) = 15.70
S298 (cal/mol*K) = 36.22
G298 (kcal/mol) = 4.90
! Template reaction: HO2_Elimination_from_PeroxyRadical ! Flux pairs: CH3O3(44), HO2(7); CH3O3(44), CH2O(25); ! Matched reaction 14 CH3O3 <=> CH2O + HO2 in HO2_Elimination_from_PeroxyRadical/training ! This reaction matched rate rule [R2OO_O] ! family: HO2_Elimination_from_PeroxyRadical CH3O3(44)=HO2(7)+CH2O(25) 6.380000e+12 0.000 29.450
94. HO2(7) + CH2O(25) ⇔ CH3O3(45) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -18.2-6.4-2.2-0.0
Arrhenius(A=(3.59907e-05,'m^3/(mol*s)'), n=2.99445, Ea=(209.411,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R_R;OJ-O2s] for rate rule [Od_CO-HH;OJ-O2s] Euclidian distance = 3.0 family: R_Addition_MultipleBond Ea raised from 204.2 to 209.4 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 48.82
S298 (cal/mol*K) = -33.84
G298 (kcal/mol) = 58.90
! Template reaction: R_Addition_MultipleBond ! Flux pairs: HO2(7), CH3O3(45); CH2O(25), CH3O3(45); ! Estimated using template [R_R;OJ-O2s] for rate rule [Od_CO-HH;OJ-O2s] ! Euclidian distance = 3.0 ! family: R_Addition_MultipleBond ! Ea raised from 204.2 to 209.4 kJ/mol to match endothermicity of reaction. HO2(7)+CH2O(25)=CH3O3(45) 3.599070e+01 2.994 50.050
95. HO2(7) + CH2O(25) ⇔ CH3O3(46) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -7.9-1.9+0.4+1.7
Arrhenius(A=(0.04245,'cm^3/(mol*s)'), n=3.486, Ea=(94.7258,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1600,'K'), comment="""Matched reaction 2768 HO2 + CH2O <=> CH3O3 in R_Addition_MultipleBond/training This reaction matched rate rule [CO-HH_O;OJ-O2s] family: R_Addition_MultipleBond""")
H298 (kcal/mol) = 2.32
S298 (cal/mol*K) = -36.25
G298 (kcal/mol) = 13.12
! Template reaction: R_Addition_MultipleBond ! Flux pairs: HO2(7), CH3O3(46); CH2O(25), CH3O3(46); ! Matched reaction 2768 HO2 + CH2O <=> CH3O3 in R_Addition_MultipleBond/training ! This reaction matched rate rule [CO-HH_O;OJ-O2s] ! family: R_Addition_MultipleBond HO2(7)+CH2O(25)=CH3O3(46) 4.245000e-02 3.486 22.640
96. OH(D)(9) + CH3O2(12) ⇔ H2O(35) + CH2O2(18) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.0+6.5+6.7+6.9
Arrhenius(A=(1.5e+08,'cm^3/(mol*s)'), n=1.4434, Ea=(0.472792,'kJ/mol'), T0=(1,'K'), comment="""From training reaction 195 used for C/H3/O;O_pri_rad Exact match found for rate rule [C/H3/O;O_pri_rad] Euclidian distance = 0 Multiplied by reaction path degeneracy 3.0 family: H_Abstraction""")
H298 (kcal/mol) = -19.85
S298 (cal/mol*K) = 0.41
G298 (kcal/mol) = -19.98
! Template reaction: H_Abstraction ! Flux pairs: OH(D)(9), H2O(35); CH3O2(12), CH2O2(18); ! From training reaction 195 used for C/H3/O;O_pri_rad ! Exact match found for rate rule [C/H3/O;O_pri_rad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 3.0 ! family: H_Abstraction OH(D)(9)+CH3O2(12)=H2O(35)+CH2O2(18) 1.500000e+08 1.443 0.113
98. OH(D)(9) + CH3O2(12) ⇔ COOO(47) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.3+7.3+7.3+7.3
Arrhenius(A=(2e+07,'m^3/(mol*s)'), n=1.78837e-07, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.1368631905, Tref=1000.0, N=1, correlation='Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_N-2R->C_N-3R!H->N_2OS->O',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_N-2R->C_N-3R!H->N_2OS->O Total Standard Deviation in ln(k): 11.5401827615 Exact match found for rate rule [Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_N-2R->C_N-3R!H->N_2OS->O] Euclidian distance = 0 family: R_Recombination""")
H298 (kcal/mol) = -36.11
S298 (cal/mol*K) = -34.78
G298 (kcal/mol) = -25.75
! Template reaction: R_Recombination ! Flux pairs: OH(D)(9), COOO(47); CH3O2(12), COOO(47); ! BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_N-2R->C_N-3R!H->N_2OS->O ! Total Standard Deviation in ln(k): 11.5401827615 ! Exact match found for rate rule [Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_N-2R->C_N-3R!H->N_2OS->O] ! Euclidian distance = 0 ! family: R_Recombination OH(D)(9)+CH3O2(12)=COOO(47) 2.000000e+13 0.000 0.000
99. CH2O2(18) + CH3O(36) ⇔ CH2O(25) + CH3O2(12) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.7+6.7+6.7+6.7
Arrhenius(A=(4.82e+12,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 60 used for C_rad/H2/O;O_Csrad Exact match found for rate rule [C_rad/H2/O;O_Csrad] Euclidian distance = 0 family: Disproportionation""")
H298 (kcal/mol) = -67.43
S298 (cal/mol*K) = -6.03
G298 (kcal/mol) = -65.63
! Template reaction: Disproportionation ! Flux pairs: CH2O2(18), CH3O2(12); CH3O(36), CH2O(25); ! From training reaction 60 used for C_rad/H2/O;O_Csrad ! Exact match found for rate rule [C_rad/H2/O;O_Csrad] ! Euclidian distance = 0 ! family: Disproportionation CH2O2(18)+CH3O(36)=CH2O(25)+CH3O2(12) 4.820000e+12 0.000 0.000
100. CH2O2(18) + CH3O(17) ⇔ CH2O(25) + CH3O2(12) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.9+6.9+6.9+6.9
Arrhenius(A=(8.67e+12,'cm^3/(mol*s)','*|/',5), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [C_rad/H2/O;Cmethyl_Rrad] for rate rule [C_rad/H2/O;Cmethyl_Orad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 3.0 family: Disproportionation""")
H298 (kcal/mol) = -75.19
S298 (cal/mol*K) = -5.64
G298 (kcal/mol) = -73.50
! Template reaction: Disproportionation ! Estimated using template [C_rad/H2/O;Cmethyl_Rrad] for rate rule [C_rad/H2/O;Cmethyl_Orad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 3.0 ! family: Disproportionation CH2O2(18)+CH3O(17)=CH2O(25)+CH3O2(12) 8.670000e+12 0.000 0.000
102. CH2O(25) + CH3O2(12) ⇔ C2H5O3(48) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -16.9-5.7-1.8+0.3
Arrhenius(A=(3.59907e-05,'m^3/(mol*s)'), n=2.99445, Ea=(196.653,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R_R;OJ-O2s] for rate rule [Od_CO-HH;OJ-O2s] Euclidian distance = 3.0 family: R_Addition_MultipleBond Ea raised from 191.4 to 196.7 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 45.75
S298 (cal/mol*K) = -34.98
G298 (kcal/mol) = 56.17
! Template reaction: R_Addition_MultipleBond ! Flux pairs: CH3O2(12), C2H5O3(48); CH2O(25), C2H5O3(48); ! Estimated using template [R_R;OJ-O2s] for rate rule [Od_CO-HH;OJ-O2s] ! Euclidian distance = 3.0 ! family: R_Addition_MultipleBond ! Ea raised from 191.4 to 196.7 kJ/mol to match endothermicity of reaction. CH2O(25)+CH3O2(12)=C2H5O3(48) 3.599070e+01 2.994 47.001
103. CH2O(25) + CH3O2(12) ⇔ C2H5O3(49) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -7.9-1.9+0.4+1.7
Arrhenius(A=(0.04245,'cm^3/(mol*s)'), n=3.486, Ea=(94.7258,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1600,'K'), comment="""From training reaction 2768 used for CO-HH_O;OJ-O2s Exact match found for rate rule [CO-HH_O;OJ-O2s] Euclidian distance = 0 family: R_Addition_MultipleBond""")
H298 (kcal/mol) = -0.75
S298 (cal/mol*K) = -37.39
G298 (kcal/mol) = 10.39
! Template reaction: R_Addition_MultipleBond ! Flux pairs: CH3O2(12), C2H5O3(49); CH2O(25), C2H5O3(49); ! From training reaction 2768 used for CO-HH_O;OJ-O2s ! Exact match found for rate rule [CO-HH_O;OJ-O2s] ! Euclidian distance = 0 ! family: R_Addition_MultipleBond CH2O(25)+CH3O2(12)=C2H5O3(49) 4.245000e-02 3.486 22.640
104. O(T)(10) + H2(4) ⇔ H(6) + OH(D)(9) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -3.5+2.0+4.0+5.0
Arrhenius(A=(3.4e+08,'cm^3/(mol*s)'), n=1.5, Ea=(96.0228,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Matched reaction 285 H2 + O_rad <=> HO + H in H_Abstraction/training This reaction matched rate rule [OH_rad_H;H_rad] family: H_Abstraction""")
H298 (kcal/mol) = 1.40
S298 (cal/mol*K) = 1.65
G298 (kcal/mol) = 0.91
! Template reaction: H_Abstraction ! Flux pairs: H2(4), H(6); O(T)(10), OH(D)(9); ! Matched reaction 285 H2 + O_rad <=> HO + H in H_Abstraction/training ! This reaction matched rate rule [OH_rad_H;H_rad] ! family: H_Abstraction O(T)(10)+H2(4)=H(6)+OH(D)(9) 3.400000e+08 1.500 22.950
106. H2(4) + CHO(34) ⇔ H(6) + CH2O(25) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -15.7-4.4-0.5+1.5
Arrhenius(A=(1.8e+06,'cm^3/(mol*s)','*|/',5), n=2, Ea=(204.765,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Matched reaction 309 H2 + HCO_r3 <=> CH2O + H in H_Abstraction/training This reaction matched rate rule [CO_pri;H_rad] family: H_Abstraction""")
H298 (kcal/mol) = 15.76
S298 (cal/mol*K) = -5.18
G298 (kcal/mol) = 17.30
! Template reaction: H_Abstraction ! Flux pairs: H2(4), H(6); CHO(34), CH2O(25); ! Matched reaction 309 H2 + HCO_r3 <=> CH2O + H in H_Abstraction/training ! This reaction matched rate rule [CO_pri;H_rad] ! family: H_Abstraction H2(4)+CHO(34)=H(6)+CH2O(25) 1.800000e+06 2.000 48.940
107. H(6) + CH2O(25) ⇔ CH3O(36) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.0+5.4+6.5+7.1
Arrhenius(A=(2330,'cm^3/(mol*s)'), n=3.17, Ea=(28.0328,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Matched reaction 2831 H + CH2O-2 <=> CH3O-4 in R_Addition_MultipleBond/training This reaction matched rate rule [Od_CO-HH;HJ] family: R_Addition_MultipleBond""")
H298 (kcal/mol) = -31.48
S298 (cal/mol*K) = -20.67
G298 (kcal/mol) = -25.32
! Template reaction: R_Addition_MultipleBond ! Flux pairs: H(6), CH3O(36); CH2O(25), CH3O(36); ! Matched reaction 2831 H + CH2O-2 <=> CH3O-4 in R_Addition_MultipleBond/training ! This reaction matched rate rule [Od_CO-HH;HJ] ! family: R_Addition_MultipleBond H(6)+CH2O(25)=CH3O(36) 2.330000e+03 3.170 6.700
109. OH(D)(9) + CH3O2(19) ⇔ H2O(35) + CH2O2(24) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.8+7.8+7.8+7.8
Arrhenius(A=(6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Estimated using template [Xrad_H;O_pri_rad] for rate rule [C_rad_H;O_pri_rad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: H_Abstraction""")
H298 (kcal/mol) = -3.23
S298 (cal/mol*K) = 2.29
G298 (kcal/mol) = -3.92
! Template reaction: H_Abstraction ! Flux pairs: OH(D)(9), H2O(35); CH3O2(19), CH2O2(24); ! Estimated using template [Xrad_H;O_pri_rad] for rate rule [C_rad_H;O_pri_rad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: H_Abstraction OH(D)(9)+CH3O2(19)=H2O(35)+CH2O2(24) 6.000000e+13 0.000 0.000
110. OH(D)(9) + CH3O2(19) ⇔ H2O(35) + CH2O2(18) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.2+6.1+6.1+6.1
Arrhenius(A=(1.1e+12,'cm^3/(mol*s)'), n=0, Ea=(-1.82841,'kJ/mol'), T0=(1,'K'), comment="""From training reaction 206 used for O/H/NonDeO;O_pri_rad Exact match found for rate rule [O/H/NonDeO;O_pri_rad] Euclidian distance = 0 family: H_Abstraction Ea raised from -1.8 to -1.8 kJ/mol.""")
H298 (kcal/mol) = -30.56
S298 (cal/mol*K) = 1.35
G298 (kcal/mol) = -30.96
! Template reaction: H_Abstraction ! Flux pairs: OH(D)(9), H2O(35); CH3O2(19), CH2O2(18); ! From training reaction 206 used for O/H/NonDeO;O_pri_rad ! Exact match found for rate rule [O/H/NonDeO;O_pri_rad] ! Euclidian distance = 0 ! family: H_Abstraction ! Ea raised from -1.8 to -1.8 kJ/mol. OH(D)(9)+CH3O2(19)=H2O(35)+CH2O2(18) 1.100000e+12 0.000 -0.437
112. OH(D)(9) + CH3O2(19) ⇔ OCOO(50) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.9+7.9+7.9+7.9
Arrhenius(A=(7.7e+07,'m^3/(mol*s)'), n=4.95181e-08, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.1368631905, Tref=1000.0, N=1, correlation='Root_N-1R->H_N-1CNOS->N_1COS->O_2R->C_Ext-2C-R',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_1COS->O_2R->C_Ext-2C-R Total Standard Deviation in ln(k): 11.5401827615 Exact match found for rate rule [Root_N-1R->H_N-1CNOS->N_1COS->O_2R->C_Ext-2C-R] Euclidian distance = 0 family: R_Recombination""")
H298 (kcal/mol) = -101.03
S298 (cal/mol*K) = -37.21
G298 (kcal/mol) = -89.94
! Template reaction: R_Recombination ! Flux pairs: OH(D)(9), OCOO(50); CH3O2(19), OCOO(50); ! BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_1COS->O_2R->C_Ext-2C-R ! Total Standard Deviation in ln(k): 11.5401827615 ! Exact match found for rate rule [Root_N-1R->H_N-1CNOS->N_1COS->O_2R->C_Ext-2C-R] ! Euclidian distance = 0 ! family: R_Recombination OH(D)(9)+CH3O2(19)=OCOO(50) 7.700000e+13 0.000 0.000
113. CH2O2(24) + CH3O(36) ⇔ CH2O(25) + CH3O2(19) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+7.0+7.0+7.0
Arrhenius(A=(1.04587e+07,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Y_1centerbirad;O_Csrad] Euclidian distance = 0 family: Disproportionation""")
H298 (kcal/mol) = -84.05
S298 (cal/mol*K) = -7.91
G298 (kcal/mol) = -81.69
! Template reaction: Disproportionation ! Flux pairs: CH2O2(24), CH3O2(19); CH3O(36), CH2O(25); ! Estimated using an average for rate rule [Y_1centerbirad;O_Csrad] ! Euclidian distance = 0 ! family: Disproportionation CH2O2(24)+CH3O(36)=CH2O(25)+CH3O2(19) 1.045868e+13 0.000 0.000
114. CH2O2(24) + CH3O(17) ⇔ CH2O(25) + CH3O2(19) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.8+7.8+7.9+7.9
Arrhenius(A=(4.47038e+06,'m^3/(mol*s)'), n=0.375, Ea=(-0.93094,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Y_rad_birad_trirad_quadrad;Cmethyl_Orad] + [Y_1centerbirad;Cmethyl_Rrad] for rate rule [Y_1centerbirad;Cmethyl_Orad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 3.0 family: Disproportionation""")
H298 (kcal/mol) = -91.81
S298 (cal/mol*K) = -7.53
G298 (kcal/mol) = -89.56
! Template reaction: Disproportionation ! Estimated using average of templates [Y_rad_birad_trirad_quadrad;Cmethyl_Orad] + [Y_1centerbirad;Cmethyl_Rrad] for rate rule ! [Y_1centerbirad;Cmethyl_Orad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 3.0 ! family: Disproportionation CH2O2(24)+CH3O(17)=CH2O(25)+CH3O2(19) 4.470382e+12 0.375 -0.222
115. CH2O2(18) + CH3O(36) ⇔ CH2O(25) + CH3O2(19) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+7.1+7.1+7.1
Arrhenius(A=(1.21e+13,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 67 used for O_rad/NonDeO;O_Csrad Exact match found for rate rule [O_rad/NonDeO;O_Csrad] Euclidian distance = 0 family: Disproportionation""")
H298 (kcal/mol) = -56.72
S298 (cal/mol*K) = -6.96
G298 (kcal/mol) = -54.64
! Template reaction: Disproportionation ! From training reaction 67 used for O_rad/NonDeO;O_Csrad ! Exact match found for rate rule [O_rad/NonDeO;O_Csrad] ! Euclidian distance = 0 ! family: Disproportionation CH2O2(18)+CH3O(36)=CH2O(25)+CH3O2(19) 1.210000e+13 0.000 0.000
116. CH2O2(18) + CH3O(17) ⇔ CH2O(25) + CH3O2(19) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+7.4+7.7+7.9
Arrhenius(A=(12.4768,'m^3/(mol*s)'), n=2.0175, Ea=(-5.0208,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O_rad/NonDeO;XH_s_Rrad] for rate rule [O_rad/NonDeO;Cmethyl_Orad] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 3.0 family: Disproportionation""")
H298 (kcal/mol) = -64.48
S298 (cal/mol*K) = -6.58
G298 (kcal/mol) = -62.52
! Template reaction: Disproportionation ! Estimated using template [O_rad/NonDeO;XH_s_Rrad] for rate rule [O_rad/NonDeO;Cmethyl_Orad] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 3.0 ! family: Disproportionation CH2O2(18)+CH3O(17)=CH2O(25)+CH3O2(19) 1.247681e+07 2.018 -1.200
118. CH2O(25) + CH3O2(19) ⇔ C2H5O3(51) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.6+4.2+5.2+5.8
Arrhenius(A=(0.0155436,'m^3/(mol*s)'), n=2.58136, Ea=(34.1014,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [R_R;CsJ-OsHH] + [Od_CO-HH;YJ] for rate rule [Od_CO-HH;CsJ-OsHH] Euclidian distance = 3.0 family: R_Addition_MultipleBond""")
H298 (kcal/mol) = -15.66
S298 (cal/mol*K) = -36.50
G298 (kcal/mol) = -4.78
! Template reaction: R_Addition_MultipleBond ! Flux pairs: CH3O2(19), C2H5O3(51); CH2O(25), C2H5O3(51); ! Estimated using average of templates [R_R;CsJ-OsHH] + [Od_CO-HH;YJ] for rate rule [Od_CO-HH;CsJ-OsHH] ! Euclidian distance = 3.0 ! family: R_Addition_MultipleBond CH2O(25)+CH3O2(19)=C2H5O3(51) 1.554364e+04 2.581 8.150
119. CH2O(25) + CH3O2(19) ⇔ C2H5O3(52) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.9+3.7+4.5+4.9
Arrhenius(A=(0.0976671,'m^3/(mol*s)'), n=1.99293, Ea=(23.8335,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [CO-HH_O;CsJ] for rate rule [CO-HH_O;CsJ-OsHH] Euclidian distance = 1.0 family: R_Addition_MultipleBond""")
H298 (kcal/mol) = -12.73
S298 (cal/mol*K) = -30.93
G298 (kcal/mol) = -3.51
! Template reaction: R_Addition_MultipleBond ! Flux pairs: CH3O2(19), C2H5O3(52); CH2O(25), C2H5O3(52); ! Estimated using template [CO-HH_O;CsJ] for rate rule [CO-HH_O;CsJ-OsHH] ! Euclidian distance = 1.0 ! family: R_Addition_MultipleBond CH2O(25)+CH3O2(19)=C2H5O3(52) 9.766712e+04 1.993 5.696
122. O(T)(10) + CH3O(36) ⇔ OH(D)(9) + CH2O(25) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.0+8.0+8.0+8.0
Arrhenius(A=(9.04e+13,'cm^3/(mol*s)','+|-',3.01e+13), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), comment="""Matched reaction 54 CH3O + O <=> HO-2 + CH2O in Disproportionation/training This reaction matched rate rule [O_atom_triplet;O_Csrad] family: Disproportionation""")
H298 (kcal/mol) = -71.32
S298 (cal/mol*K) = -1.28
G298 (kcal/mol) = -70.94
! Template reaction: Disproportionation ! Flux pairs: O(T)(10), OH(D)(9); CH3O(36), CH2O(25); ! Matched reaction 54 CH3O + O <=> HO-2 + CH2O in Disproportionation/training ! This reaction matched rate rule [O_atom_triplet;O_Csrad] ! family: Disproportionation O(T)(10)+CH3O(36)=OH(D)(9)+CH2O(25) 9.040000e+13 0.000 0.000
125. OH(D)(9) + CH2O(25) ⇔ CH3O2(27) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -4.5+0.1+1.7+2.6
Arrhenius(A=(0.0742866,'m^3/(mol*s)'), n=1.743, Ea=(77.4229,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [CO-HH_O;OJ] for rate rule [CO-HH_O;OJ_pri] Euclidian distance = 1.0 family: R_Addition_MultipleBond""")
H298 (kcal/mol) = -23.90
S298 (cal/mol*K) = -31.89
G298 (kcal/mol) = -14.40
! Template reaction: R_Addition_MultipleBond ! Flux pairs: OH(D)(9), CH3O2(27); CH2O(25), CH3O2(27); ! Estimated using template [CO-HH_O;OJ] for rate rule [CO-HH_O;OJ_pri] ! Euclidian distance = 1.0 ! family: R_Addition_MultipleBond OH(D)(9)+CH2O(25)=CH3O2(27) 7.428661e+04 1.743 18.505
126. C2H4O2(53) ⇔ CH2O(25) + CH2O(25) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -64.04
S298 (cal/mol*K) = 26.26
G298 (kcal/mol) = -71.87
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C2H4O2(53), CH2O(25); C2H4O2(53), CH2O(25); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission C2H4O2(53)=CH2O(25)+CH2O(25) 5.000000e+12 0.000 0.000
127. C2H4O2(54) ⇔ CH2O(25) + CH2O(25) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -61.47
S298 (cal/mol*K) = 31.17
G298 (kcal/mol) = -70.76
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C2H4O2(54), CH2O(25); C2H4O2(54), CH2O(25); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission C2H4O2(54)=CH2O(25)+CH2O(25) 5.000000e+12 0.000 0.000
128. C2H4O2(55) ⇔ CH2O(25) + CH2O(25) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -113.07
S298 (cal/mol*K) = 32.76
G298 (kcal/mol) = -122.83
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C2H4O2(55), CH2O(25); C2H4O2(55), CH2O(25); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission C2H4O2(55)=CH2O(25)+CH2O(25) 5.000000e+12 0.000 0.000
129. CH2O(25) + CH2O(25) ⇔ C1COO1(56) 2+2_cycloaddition_CO
T/[K] 500100015002000
log10(k/[mole,m,s]) -31.4-13.5-7.3-4.1
Arrhenius(A=(0.11595,'cm^3/(mol*s)','*|/',5), n=3.416, Ea=(322.616,'kJ/mol'), T0=(1,'K'), Tmin=(600,'K'), Tmax=(2000,'K'), comment="""Estimated using template [CO;mb_CO_2H] for rate rule [CO_2H;mb_CO_2H] Euclidian distance = 1.0 family: 2+2_cycloaddition_CO""")
H298 (kcal/mol) = 51.53
S298 (cal/mol*K) = -43.05
G298 (kcal/mol) = 64.36
! Template reaction: 2+2_cycloaddition_CO ! Flux pairs: CH2O(25), C1COO1(56); CH2O(25), C1COO1(56); ! Estimated using template [CO;mb_CO_2H] for rate rule [CO_2H;mb_CO_2H] ! Euclidian distance = 1.0 ! family: 2+2_cycloaddition_CO CH2O(25)+CH2O(25)=C1COO1(56) 1.159500e-01 3.416 77.107
130. CH2O(25) + CH2O(25) ⇔ C1OCO1(57) 2+2_cycloaddition_CO
T/[K] 500100015002000
log10(k/[mole,m,s]) -31.4-13.5-7.3-4.1
Arrhenius(A=(1.1595e-07,'m^3/(mol*s)'), n=3.416, Ea=(322.616,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [CO;doublebond] for rate rule [CO_2H;mb_OC_2H] Euclidian distance = 2.23606797749979 family: 2+2_cycloaddition_CO""")
H298 (kcal/mol) = -1.30
S298 (cal/mol*K) = -50.55
G298 (kcal/mol) = 13.77
! Template reaction: 2+2_cycloaddition_CO ! Flux pairs: CH2O(25), C1OCO1(57); CH2O(25), C1OCO1(57); ! Estimated using template [CO;doublebond] for rate rule [CO_2H;mb_OC_2H] ! Euclidian distance = 2.23606797749979 ! family: 2+2_cycloaddition_CO CH2O(25)+CH2O(25)=C1OCO1(57) 1.159500e-01 3.416 77.107
131. CHO(34) + CH3O(36) ⇔ CH2O(25) + CH2O(25) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.3+8.3+8.3+8.3
Arrhenius(A=(1.81e+14,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Matched reaction 64 CHO + CH3O <=> CH2O-3 + CH2O in Disproportionation/training This reaction matched rate rule [CO_pri_rad;O_Csrad] family: Disproportionation""")
H298 (kcal/mol) = -56.97
S298 (cal/mol*K) = -8.11
G298 (kcal/mol) = -54.55
! Template reaction: Disproportionation ! Flux pairs: CHO(34), CH2O(25); CH3O(36), CH2O(25); ! Matched reaction 64 CHO + CH3O <=> CH2O-3 + CH2O in Disproportionation/training ! This reaction matched rate rule [CO_pri_rad;O_Csrad] ! family: Disproportionation CHO(34)+CH3O(36)=CH2O(25)+CH2O(25) 1.810000e+14 0.000 0.000
135. OH(D)(9) + H2(4) ⇔ H(6) + H2O(35) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.2+2.5+4.2+5.1
Arrhenius(A=(1.82e+09,'cm^3/(mol*s)'), n=1.21, Ea=(83.9729,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(2400,'K'), comment="""Matched reaction 311 H2 + OH <=> H2O_p + H_p in H_Abstraction/training This reaction matched rate rule [O_pri;H_rad] family: H_Abstraction""")
H298 (kcal/mol) = -14.56
S298 (cal/mol*K) = -2.69
G298 (kcal/mol) = -13.76
! Template reaction: H_Abstraction ! Flux pairs: H2(4), H(6); OH(D)(9), H2O(35); ! Matched reaction 311 H2 + OH <=> H2O_p + H_p in H_Abstraction/training ! This reaction matched rate rule [O_pri;H_rad] ! family: H_Abstraction OH(D)(9)+H2(4)=H(6)+H2O(35) 1.820000e+09 1.210 20.070
136. OH(D)(9) + CH3O(36) ⇔ H2O(35) + CH2O(25) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.4+7.4+7.4+7.4
Arrhenius(A=(2.41e+13,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Matched reaction 65 HO + CH3O <=> H2O + CH2O in Disproportionation/training This reaction matched rate rule [O_pri_rad;O_Csrad] family: Disproportionation""")
H298 (kcal/mol) = -87.28
S298 (cal/mol*K) = -5.62
G298 (kcal/mol) = -85.61
! Template reaction: Disproportionation ! Flux pairs: OH(D)(9), H2O(35); CH3O(36), CH2O(25); ! Matched reaction 65 HO + CH3O <=> H2O + CH2O in Disproportionation/training ! This reaction matched rate rule [O_pri_rad;O_Csrad] ! family: Disproportionation OH(D)(9)+CH3O(36)=H2O(35)+CH2O(25) 2.410000e+13 0.000 0.000
138. CH2(S)(3) + methane(1) ⇔ CC(14) 1,2_Insertion_carbene
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.9+6.9+6.9+6.9
Arrhenius(A=(1.74695e+06,'m^3/(mol*s)'), n=0.189, Ea=(-1.48147,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [carbene;Cs_H] for rate rule [carbene;C_methane] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 4.0 family: 1,2_Insertion_carbene""")
H298 (kcal/mol) = -105.13
S298 (cal/mol*K) = -34.59
G298 (kcal/mol) = -94.82
! Template reaction: 1,2_Insertion_carbene ! Flux pairs: CH2(S)(3), CC(14); methane(1), CC(14); ! Estimated using template [carbene;Cs_H] for rate rule [carbene;C_methane] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 4.0 ! family: 1,2_Insertion_carbene CH2(S)(3)+methane(1)=CC(14) 1.746952e+12 0.189 -0.354
144. H(6) + CC(14) ⇔ H2(4) + C2H5(58) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.9+6.1+7.0+7.5
Arrhenius(A=(1.15e+08,'cm^3/(mol*s)'), n=1.9, Ea=(7530,'cal/mol'), T0=(1,'K'), comment="""Matched reaction 210 C2H6 + H <=> C2H5b + H2_p in H_Abstraction/training This reaction matched rate rule [C/H3/Cs\H3;H_rad] family: H_Abstraction""")
H298 (kcal/mol) = -3.11
S298 (cal/mol*K) = 8.61
G298 (kcal/mol) = -5.67
! Template reaction: H_Abstraction ! Flux pairs: H(6), H2(4); CC(14), C2H5(58); ! Matched reaction 210 C2H6 + H <=> C2H5b + H2_p in H_Abstraction/training ! This reaction matched rate rule [C/H3/Cs\H3;H_rad] ! family: H_Abstraction H(6)+CC(14)=H2(4)+C2H5(58) 1.150000e+08 1.900 7.530
146. CH3O(36) + C2H5(58) ⇔ CH2O(25) + CC(14) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.4+6.4+6.4
Arrhenius(A=(2.41e+12,'cm^3/(mol*s)','*|/',5), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Matched reaction 58 CH3O + C2H5-2 <=> C2H6 + CH2O in Disproportionation/training This reaction matched rate rule [C_rad/H2/Cs;O_Csrad] family: Disproportionation""")
H298 (kcal/mol) = -69.62
S298 (cal/mol*K) = -11.54
G298 (kcal/mol) = -66.18
! Template reaction: Disproportionation ! Flux pairs: C2H5(58), CC(14); CH3O(36), CH2O(25); ! Matched reaction 58 CH3O + C2H5-2 <=> C2H6 + CH2O in Disproportionation/training ! This reaction matched rate rule [C_rad/H2/Cs;O_Csrad] ! family: Disproportionation CH3O(36)+C2H5(58)=CH2O(25)+CC(14) 2.410000e+12 0.000 0.000
148. O(T)(10) + oxygen(2) ⇔ O3(59) Birad_R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) -28.6-15.6-11.6-9.8
Arrhenius(A=(9.21541e+12,'m^3/(mol*s)'), n=-4.71803, Ea=(276.308,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""From training reaction 2 used for Y_rad;O_birad Exact match found for rate rule [Y_rad;O_birad] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Birad_R_Recombination""")
H298 (kcal/mol) = -11.12
S298 (cal/mol*K) = -23.39
G298 (kcal/mol) = -4.15
! Template reaction: Birad_R_Recombination ! Flux pairs: O(T)(10), O3(59); oxygen(2), O3(59); ! From training reaction 2 used for Y_rad;O_birad ! Exact match found for rate rule [Y_rad;O_birad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Birad_R_Recombination O(T)(10)+oxygen(2)=O3(59) 9.215408e+18 -4.718 66.039
150. O(T)(10) + CH2O(25) ⇔ CH2O2(18) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.0+2.9+4.8+5.9
Arrhenius(A=(2330,'cm^3/(mol*s)'), n=3.17, Ea=(75.8075,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [Od_CO-HH;YJ] for rate rule [Od_CO-HH;O_atom_triplet] Euclidian distance = 2.0 family: R_Addition_MultipleBond Ea raised from 72.5 to 75.8 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 17.33
S298 (cal/mol*K) = -26.72
G298 (kcal/mol) = 25.30
! Template reaction: R_Addition_MultipleBond ! Flux pairs: O(T)(10), CH2O2(18); CH2O(25), CH2O2(18); ! Estimated using template [Od_CO-HH;YJ] for rate rule [Od_CO-HH;O_atom_triplet] ! Euclidian distance = 2.0 ! family: R_Addition_MultipleBond ! Ea raised from 72.5 to 75.8 kJ/mol to match endothermicity of reaction. O(T)(10)+CH2O(25)=CH2O2(18) 2.330000e+03 3.170 18.118
151. O(T)(10) + CH2O(25) ⇔ CH2O2(60) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.2+4.9+5.5+5.9
Arrhenius(A=(23.3262,'m^3/(mol*s)'), n=1.55783, Ea=(22.6303,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Cd_R;O_atom_triplet] + [CO-HH_O;YJ] for rate rule [CO-HH_O;O_atom_triplet] Euclidian distance = 2.0 family: R_Addition_MultipleBond""")
H298 (kcal/mol) = -20.50
S298 (cal/mol*K) = -27.61
G298 (kcal/mol) = -12.27
! Template reaction: R_Addition_MultipleBond ! Flux pairs: O(T)(10), CH2O2(60); CH2O(25), CH2O2(60); ! Estimated using average of templates [Cd_R;O_atom_triplet] + [CO-HH_O;YJ] for rate rule [CO-HH_O;O_atom_triplet] ! Euclidian distance = 2.0 ! family: R_Addition_MultipleBond O(T)(10)+CH2O(25)=CH2O2(60) 2.332622e+07 1.558 5.409
153. HO2(7) + CH3O(36) ⇔ OO(11) + CH2O(25) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+7.1+7.1+7.1
Arrhenius(A=(1.21e+13,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Matched reaction 67 HO2-2 + CH3O <=> H2O2 + CH2O in Disproportionation/training This reaction matched rate rule [O_rad/NonDeO;O_Csrad] family: Disproportionation""")
H298 (kcal/mol) = -53.65
S298 (cal/mol*K) = -5.82
G298 (kcal/mol) = -51.91
! Template reaction: Disproportionation ! Flux pairs: HO2(7), OO(11); CH3O(36), CH2O(25); ! Matched reaction 67 HO2-2 + CH3O <=> H2O2 + CH2O in Disproportionation/training ! This reaction matched rate rule [O_rad/NonDeO;O_Csrad] ! family: Disproportionation HO2(7)+CH3O(36)=OO(11)+CH2O(25) 1.210000e+13 0.000 0.000
155. H(6) + CO(61) ⇔ CHO(34) Birad_R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+7.0+7.0+7.0
Arrhenius(A=(1e+07,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [H_rad;Birad] Euclidian distance = 0 family: Birad_R_Recombination""")
H298 (kcal/mol) = -149.18
S298 (cal/mol*K) = -29.22
G298 (kcal/mol) = -140.47
! Template reaction: Birad_R_Recombination ! Flux pairs: H(6), CHO(34); CO(61), CHO(34); ! Estimated using an average for rate rule [H_rad;Birad] ! Euclidian distance = 0 ! family: Birad_R_Recombination H(6)+CO(61)=CHO(34) 1.000000e+13 0.000 0.000
156. H(6) + CO(33) ⇔ CHO(34) R_Addition_COm
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.9+4.5+4.7+4.8
Arrhenius(A=(1.18e+11,'cm^3/(mol*s)'), n=0, Ea=(11.3805,'kJ/mol'), T0=(1,'K'), Tmin=(345,'K'), Tmax=(449,'K'), comment="""Matched reaction 4 H + CO <=> CHO in R_Addition_COm/training This reaction matched rate rule [COm;H_rad] family: R_Addition_COm""")
H298 (kcal/mol) = -115.81
S298 (cal/mol*K) = -12.66
G298 (kcal/mol) = -112.04
! Template reaction: R_Addition_COm ! Flux pairs: CO(33), CHO(34); H(6), CHO(34); ! Matched reaction 4 H + CO <=> CHO in R_Addition_COm/training ! This reaction matched rate rule [COm;H_rad] ! family: R_Addition_COm H(6)+CO(33)=CHO(34) 1.180000e+11 0.000 2.720
157. CH2O(62) + CH3(5) ⇔ CHO(34) + methane(1) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.5+6.8+7.1+7.3
Arrhenius(A=(6.07668,'m^3/(mol*s)'), n=1.92811, Ea=(-4.76984,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;XH_s_Rbirad] for rate rule [C_methyl;XH_s_Rbirad] Euclidian distance = 2.0 family: Disproportionation""")
H298 (kcal/mol) = -94.14
S298 (cal/mol*K) = -6.55
G298 (kcal/mol) = -92.19
! Template reaction: Disproportionation ! Flux pairs: CH3(5), methane(1); CH2O(62), CHO(34); ! Estimated using template [Y_rad;XH_s_Rbirad] for rate rule [C_methyl;XH_s_Rbirad] ! Euclidian distance = 2.0 ! family: Disproportionation CH2O(62)+CH3(5)=CHO(34)+methane(1) 6.076685e+06 1.928 -1.140
158. oxygen(2) + CHO(34) ⇔ HO2(7) + CO(33) CO_Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) -20.2-6.2-1.6+0.7
Arrhenius(A=(5.12e+13,'cm^3/(mol*s)'), n=0, Ea=(63804.9,'cal/mol'), T0=(1,'K'), comment="""Matched reaction 2 HCO + O2 <=> CO + HO2 in CO_Disproportionation/training This reaction matched rate rule [O2b;HCO] family: CO_Disproportionation Ea raised from 7.1 to 267.0 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 64.13
S298 (cal/mol*K) = -9.04
G298 (kcal/mol) = 66.83
! Template reaction: CO_Disproportionation ! Flux pairs: CHO(34), CO(33); oxygen(2), HO2(7); ! Matched reaction 2 HCO + O2 <=> CO + HO2 in CO_Disproportionation/training ! This reaction matched rate rule [O2b;HCO] ! family: CO_Disproportionation ! Ea raised from 7.1 to 267.0 kJ/mol to match endothermicity of reaction. oxygen(2)+CHO(34)=HO2(7)+CO(33) 5.120000e+13 0.000 63.805
159. HO2(7) + CO(61) ⇔ oxygen(2) + CHO(34) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.4+5.1+4.9+4.9
Arrhenius(A=(49497.5,'m^3/(mol*s)'), n=0, Ea=(-6.8513,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Orad_O_H;Y_rad_birad_trirad_quadrad] for rate rule [Orad_O_H;Y_1centerbirad] Euclidian distance = 1.0 family: H_Abstraction""")
H298 (kcal/mol) = -97.51
S298 (cal/mol*K) = -7.52
G298 (kcal/mol) = -95.27
! Template reaction: H_Abstraction ! Flux pairs: HO2(7), oxygen(2); CO(61), CHO(34); ! Estimated using template [Orad_O_H;Y_rad_birad_trirad_quadrad] for rate rule [Orad_O_H;Y_1centerbirad] ! Euclidian distance = 1.0 ! family: H_Abstraction HO2(7)+CO(61)=oxygen(2)+CHO(34) 4.949747e+10 0.000 -1.637
161. CHO(34) + CH3(5) ⇔ CO(33) + methane(1) CO_Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.7+5.2+6.0+6.4
Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(11164.5,'cal/mol'), T0=(1,'K'), Tmin=(1004,'K'), Tmax=(1006,'K'), comment="""Matched reaction 3 HCO + CH3 <=> CO + CH4 in CO_Disproportionation/training This reaction matched rate rule [C_methyl;HCO] family: CO_Disproportionation Ea raised from 0.0 to 46.7 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 11.00
S298 (cal/mol*K) = -16.66
G298 (kcal/mol) = 15.96
! Template reaction: CO_Disproportionation ! Flux pairs: CHO(34), CO(33); CH3(5), methane(1); ! Matched reaction 3 HCO + CH3 <=> CO + CH4 in CO_Disproportionation/training ! This reaction matched rate rule [C_methyl;HCO] ! family: CO_Disproportionation ! Ea raised from 0.0 to 46.7 kJ/mol to match endothermicity of reaction. CHO(34)+CH3(5)=CO(33)+methane(1) 4.000000e+13 0.000 11.165
162. CH2(T)(8) + CH2O(62) ⇔ CHO(34) + CH3(5) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+7.2+7.4+7.6
Arrhenius(A=(330,'m^3/(mol*s)'), n=1.5, Ea=(-3.72376,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_1centerbirad;XH_s_Rbirad] for rate rule [CH2_triplet;XH_s_Rbirad] Euclidian distance = 1.0 family: Disproportionation""")
H298 (kcal/mol) = -100.10
S298 (cal/mol*K) = -4.92
G298 (kcal/mol) = -98.63
! Template reaction: Disproportionation ! Flux pairs: CH2(T)(8), CH3(5); CH2O(62), CHO(34); ! Estimated using template [Y_1centerbirad;XH_s_Rbirad] for rate rule [CH2_triplet;XH_s_Rbirad] ! Euclidian distance = 1.0 ! family: Disproportionation CH2(T)(8)+CH2O(62)=CHO(34)+CH3(5) 3.300000e+08 1.500 -0.890
164. CO(61) + methane(1) ⇔ CHO(34) + CH3(5) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.8+4.4+5.7+6.4
Arrhenius(A=(200651,'m^3/(mol*s)'), n=0.833333, Ea=(64.9405,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C_methane;Y_1centerbirad] Euclidian distance = 0 Multiplied by reaction path degeneracy 4.0 family: H_Abstraction""")
H298 (kcal/mol) = -44.37
S298 (cal/mol*K) = 0.10
G298 (kcal/mol) = -44.40
! Template reaction: H_Abstraction ! Flux pairs: methane(1), CH3(5); CO(61), CHO(34); ! Estimated using an average for rate rule [C_methane;Y_1centerbirad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 4.0 ! family: H_Abstraction CO(61)+methane(1)=CHO(34)+CH3(5) 2.006512e+11 0.833 15.521
166. HO2(7) + CHO(34) ⇔ OO(11) + CO(33) CO_Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) -5.2+0.5+2.2+2.9
Arrhenius(A=(1.24e+23,'cm^3/(mol*s)'), n=-3.29, Ea=(128.361,'kJ/mol'), T0=(1,'K'), Tmin=(1140,'K'), Tmax=(1650,'K'), comment="""Estimated using template [O_sec_rad;HCO] for rate rule [O_rad/NonDeO;HCO] Euclidian distance = 1.0 family: CO_Disproportionation""")
H298 (kcal/mol) = 30.68
S298 (cal/mol*K) = -13.84
G298 (kcal/mol) = 34.80
! Template reaction: CO_Disproportionation ! Flux pairs: CHO(34), CO(33); HO2(7), OO(11); ! Estimated using template [O_sec_rad;HCO] for rate rule [O_rad/NonDeO;HCO] ! Euclidian distance = 1.0 ! family: CO_Disproportionation HO2(7)+CHO(34)=OO(11)+CO(33) 1.240000e+23 -3.290 30.679
167. oxygen(2) + CH2O(62) ⇔ HO2(7) + CHO(34) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.0+6.2+6.3+6.4
Arrhenius(A=(2967.41,'m^3/(mol*s)'), n=0.856657, Ea=(-2.08963,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Y_rad_birad_trirad_quadrad;XH_s_Rbirad] + [O2b;XH_Rrad_birad] for rate rule [O2b;XH_s_Rbirad] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -41.00
S298 (cal/mol*K) = 1.06
G298 (kcal/mol) = -41.32
! Template reaction: Disproportionation ! Flux pairs: oxygen(2), HO2(7); CH2O(62), CHO(34); ! Estimated using average of templates [Y_rad_birad_trirad_quadrad;XH_s_Rbirad] + [O2b;XH_Rrad_birad] for rate rule [O2b;XH_s_Rbirad] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation oxygen(2)+CH2O(62)=HO2(7)+CHO(34) 2.967410e+09 0.857 -0.499
168. OO(11) + CO(61) ⇔ HO2(7) + CHO(34) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.1+4.4+5.2+5.7
Arrhenius(A=(14.197,'m^3/(mol*s)'), n=1.66084, Ea=(34.0664,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [O/H/NonDeO;Y_1centerbirad] + [H2O2;Y_rad_birad_trirad_quadrad] for rate rule [H2O2;Y_1centerbirad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: H_Abstraction""")
H298 (kcal/mol) = -64.05
S298 (cal/mol*K) = -2.72
G298 (kcal/mol) = -63.24
! Template reaction: H_Abstraction ! Flux pairs: OO(11), HO2(7); CO(61), CHO(34); ! Estimated using average of templates [O/H/NonDeO;Y_1centerbirad] + [H2O2;Y_rad_birad_trirad_quadrad] for rate rule [H2O2;Y_1centerbirad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: H_Abstraction OO(11)+CO(61)=HO2(7)+CHO(34) 1.419702e+07 1.661 8.142
169. HO2(7) + CHO(34) ⇔ CH2O3(65) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.0+6.1+6.1+6.2
Arrhenius(A=(106477,'m^3/(mol*s)'), n=0.348287, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.0108230153501, var=2.70964383578, Tref=1000.0, N=19, correlation='Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R Total Standard Deviation in ln(k): 3.32718707999 Exact match found for rate rule [Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R] Euclidian distance = 0 family: R_Recombination""")
H298 (kcal/mol) = -100.97
S298 (cal/mol*K) = -41.82
G298 (kcal/mol) = -88.50
! Template reaction: R_Recombination ! Flux pairs: CHO(34), CH2O3(65); HO2(7), CH2O3(65); ! BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R ! Total Standard Deviation in ln(k): 3.32718707999 ! Exact match found for rate rule [Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R] ! Euclidian distance = 0 ! family: R_Recombination HO2(7)+CHO(34)=CH2O3(65) 1.064770e+11 0.348 0.000
170. CHO(34) + CH3O2(12) ⇔ CO(33) + COO(15) CO_Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) -3.9+1.2+2.6+3.2
Arrhenius(A=(1.24e+23,'cm^3/(mol*s)'), n=-3.29, Ea=(115.516,'kJ/mol'), T0=(1,'K'), Tmin=(1140,'K'), Tmax=(1650,'K'), comment="""Estimated using template [O_sec_rad;HCO] for rate rule [O_rad/NonDeO;HCO] Euclidian distance = 1.0 family: CO_Disproportionation""")
H298 (kcal/mol) = 27.61
S298 (cal/mol*K) = -14.98
G298 (kcal/mol) = 32.07
! Template reaction: CO_Disproportionation ! Flux pairs: CHO(34), CO(33); CH3O2(12), COO(15); ! Estimated using template [O_sec_rad;HCO] for rate rule [O_rad/NonDeO;HCO] ! Euclidian distance = 1.0 ! family: CO_Disproportionation CHO(34)+CH3O2(12)=CO(33)+COO(15) 1.240000e+23 -3.290 27.609
171. CH2O(62) + CH2O2(18) ⇔ CHO(34) + CH3O2(12) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.1+6.1+6.1+6.1
Arrhenius(A=(1.12785e+06,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C_rad/H2/O;XH_Rrad_birad] for rate rule [C_rad/H2/O;XH_s_Rbirad] Euclidian distance = 2.0 family: Disproportionation""")
H298 (kcal/mol) = -88.24
S298 (cal/mol*K) = -3.94
G298 (kcal/mol) = -87.07
! Template reaction: Disproportionation ! Flux pairs: CH2O2(18), CH3O2(12); CH2O(62), CHO(34); ! Estimated using template [C_rad/H2/O;XH_Rrad_birad] for rate rule [C_rad/H2/O;XH_s_Rbirad] ! Euclidian distance = 2.0 ! family: Disproportionation CH2O(62)+CH2O2(18)=CHO(34)+CH3O2(12) 1.127852e+12 0.000 0.000
172. CH2O(25) + CH2O2(18) ⇔ CHO(34) + CH3O2(12) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.3+3.3+4.5+5.3
Arrhenius(A=(1.29836e-05,'m^3/(mol*s)'), n=3.38, Ea=(37.8233,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [CO_pri;C_pri_rad] for rate rule [CO_pri;C_rad/H2/O] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: H_Abstraction""")
H298 (kcal/mol) = -10.46
S298 (cal/mol*K) = 2.08
G298 (kcal/mol) = -11.08
! Template reaction: H_Abstraction ! Flux pairs: CH2O(25), CHO(34); CH2O2(18), CH3O2(12); ! Estimated using template [CO_pri;C_pri_rad] for rate rule [CO_pri;C_rad/H2/O] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: H_Abstraction CH2O(25)+CH2O2(18)=CHO(34)+CH3O2(12) 1.298364e+01 3.380 9.040
173. CO(61) + COO(15) ⇔ CHO(34) + CH3O2(12) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.9+5.9+6.2+6.4
Arrhenius(A=(8.7e+12,'cm^3/(mol*s)'), n=0, Ea=(19.874,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [O/H/NonDeO;Y_1centerbirad] Euclidian distance = 0 family: H_Abstraction""")
H298 (kcal/mol) = -60.98
S298 (cal/mol*K) = -1.58
G298 (kcal/mol) = -60.51
! Template reaction: H_Abstraction ! Flux pairs: COO(15), CH3O2(12); CO(61), CHO(34); ! Estimated using an average for rate rule [O/H/NonDeO;Y_1centerbirad] ! Euclidian distance = 0 ! family: H_Abstraction CO(61)+COO(15)=CHO(34)+CH3O2(12) 8.700000e+12 0.000 4.750
174. CHO(34) + CH3O2(12) ⇔ C2H4O3(66) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.0+6.1+6.1+6.2
Arrhenius(A=(106477,'m^3/(mol*s)'), n=0.348287, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.0108230153501, var=2.70964383578, Tref=1000.0, N=19, correlation='Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R Total Standard Deviation in ln(k): 3.32718707999 Exact match found for rate rule [Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R] Euclidian distance = 0 family: R_Recombination""")
H298 (kcal/mol) = -104.04
S298 (cal/mol*K) = -42.96
G298 (kcal/mol) = -91.23
! Template reaction: R_Recombination ! Flux pairs: CHO(34), C2H4O3(66); CH3O2(12), C2H4O3(66); ! BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R ! Total Standard Deviation in ln(k): 3.32718707999 ! Exact match found for rate rule [Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R] ! Euclidian distance = 0 ! family: R_Recombination CHO(34)+CH3O2(12)=C2H4O3(66) 1.064770e+11 0.348 0.000
175. H(6) + CHO(34) ⇔ H2(4) + CO(33) CO_Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.1+5.5+6.3+6.8
Arrhenius(A=(9.03e+13,'cm^3/(mol*s)','*|/',2), n=0, Ea=(11023.1,'cal/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Matched reaction 0 HCO + H <=> CO + H2 in CO_Disproportionation/training This reaction matched rate rule [H_rad;HCO] family: CO_Disproportionation Ea raised from 0.0 to 46.1 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 11.60
S298 (cal/mol*K) = -10.94
G298 (kcal/mol) = 14.86
! Template reaction: CO_Disproportionation ! Flux pairs: CHO(34), CO(33); H(6), H2(4); ! Matched reaction 0 HCO + H <=> CO + H2 in CO_Disproportionation/training ! This reaction matched rate rule [H_rad;HCO] ! family: CO_Disproportionation ! Ea raised from 0.0 to 46.1 kJ/mol to match endothermicity of reaction. H(6)+CHO(34)=H2(4)+CO(33) 9.030000e+13 0.000 11.023
176. H2(4) + CO(61) ⇔ H(6) + CHO(34) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.9+3.0+4.6+5.5
Arrhenius(A=(231776,'m^3/(mol*s)'), n=0.75, Ea=(89.2238,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [H2;Y_1centerbirad] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: H_Abstraction""")
H298 (kcal/mol) = -44.98
S298 (cal/mol*K) = -5.61
G298 (kcal/mol) = -43.30
! Template reaction: H_Abstraction ! Flux pairs: H2(4), H(6); CO(61), CHO(34); ! Estimated using an average for rate rule [H2;Y_1centerbirad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: H_Abstraction H2(4)+CO(61)=H(6)+CHO(34) 2.317758e+11 0.750 21.325
177. OH(D)(9) + CHO(34) ⇔ H2O(35) + CO(33) CO_Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.2+6.7+6.3+6.0
Arrhenius(A=(1.24e+23,'cm^3/(mol*s)'), n=-3.29, Ea=(9.85332,'kJ/mol'), T0=(1,'K'), Tmin=(1140,'K'), Tmax=(1650,'K'), comment="""Estimated using template [O_rad;HCO] for rate rule [O_pri_rad;HCO] Euclidian distance = 1.0 family: CO_Disproportionation""")
H298 (kcal/mol) = -2.95
S298 (cal/mol*K) = -13.63
G298 (kcal/mol) = 1.11
! Template reaction: CO_Disproportionation ! Flux pairs: CHO(34), CO(33); OH(D)(9), H2O(35); ! Estimated using template [O_rad;HCO] for rate rule [O_pri_rad;HCO] ! Euclidian distance = 1.0 ! family: CO_Disproportionation OH(D)(9)+CHO(34)=H2O(35)+CO(33) 1.240000e+23 -3.290 2.355
178. O(T)(10) + CH2O(62) ⇔ OH(D)(9) + CHO(34) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+7.2+7.4+7.6
Arrhenius(A=(3.3e+08,'cm^3/(mol*s)'), n=1.5, Ea=(-3.72376,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using an average for rate rule [O_atom_triplet;XH_s_Rbirad] Euclidian distance = 0 family: Disproportionation""")
H298 (kcal/mol) = -92.14
S298 (cal/mol*K) = 0.81
G298 (kcal/mol) = -92.38
! Template reaction: Disproportionation ! Flux pairs: O(T)(10), OH(D)(9); CH2O(62), CHO(34); ! Estimated using an average for rate rule [O_atom_triplet;XH_s_Rbirad] ! Euclidian distance = 0 ! family: Disproportionation O(T)(10)+CH2O(62)=OH(D)(9)+CHO(34) 3.300000e+08 1.500 -0.890
179. H2O(35) + CO(61) ⇔ OH(D)(9) + CHO(34) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.8+3.4+4.9+5.7
Arrhenius(A=(5.26e+09,'cm^3/(mol*s)'), n=1.2, Ea=(74.6007,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(1000,'K'), comment="""Estimated using an average for rate rule [O_pri;Y_1centerbirad] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: H_Abstraction""")
H298 (kcal/mol) = -30.42
S298 (cal/mol*K) = -2.93
G298 (kcal/mol) = -29.55
! Template reaction: H_Abstraction ! Flux pairs: H2O(35), OH(D)(9); CO(61), CHO(34); ! Estimated using an average for rate rule [O_pri;Y_1centerbirad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: H_Abstraction H2O(35)+CO(61)=OH(D)(9)+CHO(34) 5.260000e+09 1.200 17.830
180. OH(D)(9) + CHO(34) ⇔ CH2O2(67) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.9+7.9+7.9+7.9
Arrhenius(A=(7.7e+07,'m^3/(mol*s)'), n=4.95181e-08, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.1368631905, Tref=1000.0, N=1, correlation='Root_N-1R->H_N-1CNOS->N_1COS->O_2R->C_Ext-2C-R',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_1COS->O_2R->C_Ext-2C-R Total Standard Deviation in ln(k): 11.5401827615 Exact match found for rate rule [Root_N-1R->H_N-1CNOS->N_1COS->O_2R->C_Ext-2C-R] Euclidian distance = 0 family: R_Recombination""")
H298 (kcal/mol) = -109.37
S298 (cal/mol*K) = -38.03
G298 (kcal/mol) = -98.03
! Template reaction: R_Recombination ! Flux pairs: CHO(34), CH2O2(67); OH(D)(9), CH2O2(67); ! BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_1COS->O_2R->C_Ext-2C-R ! Total Standard Deviation in ln(k): 11.5401827615 ! Exact match found for rate rule [Root_N-1R->H_N-1CNOS->N_1COS->O_2R->C_Ext-2C-R] ! Euclidian distance = 0 ! family: R_Recombination OH(D)(9)+CHO(34)=CH2O2(67) 7.700000e+13 0.000 0.000
181. CHO(34) + CH2O(62) ⇔ CHO(34) + CH2O(25) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.4+7.5+7.7+7.8
Arrhenius(A=(33164.4,'m^3/(mol*s)'), n=0.964053, Ea=(-2.38492,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Y_rad;XH_s_Rbirad] + [CO_pri_rad;XH_Rrad_birad] for rate rule [CO_pri_rad;XH_s_Rbirad] Euclidian distance = 2.0 family: Disproportionation""")
H298 (kcal/mol) = -77.78
S298 (cal/mol*K) = -6.02
G298 (kcal/mol) = -75.99
! Template reaction: Disproportionation ! Flux pairs: CHO(34), CHO(34); CH2O(62), CH2O(25); ! Estimated using average of templates [Y_rad;XH_s_Rbirad] + [CO_pri_rad;XH_Rrad_birad] for rate rule [CO_pri_rad;XH_s_Rbirad] ! Euclidian distance = 2.0 ! family: Disproportionation CHO(34)+CH2O(62)=CHO(34)+CH2O(25) 3.316444e+10 0.964 -0.570
182. CO(61) + CH3O(36) ⇔ CHO(34) + CH2O(25) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+7.0+7.0+7.0
Arrhenius(A=(1.04587e+07,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_1centerbirad;O_Csrad] for rate rule [CO_birad_triplet;O_Csrad] Euclidian distance = 1.0 family: Disproportionation""")
H298 (kcal/mol) = -117.70
S298 (cal/mol*K) = -8.54
G298 (kcal/mol) = -115.15
! Template reaction: Disproportionation ! Estimated using template [Y_1centerbirad;O_Csrad] for rate rule [CO_birad_triplet;O_Csrad] ! Euclidian distance = 1.0 ! family: Disproportionation CO(61)+CH3O(36)=CHO(34)+CH2O(25) 1.045868e+13 0.000 0.000
183. CO(61) + CH3O(17) ⇔ CHO(34) + CH2O(25) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.8+7.9+8.0+8.1
Arrhenius(A=(368035,'m^3/(mol*s)'), n=0.75, Ea=(-1.86188,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_1centerbirad;Cmethyl_Rrad] for rate rule [CO_birad_triplet;Cmethyl_Orad] Euclidian distance = 1.4142135623730951 Multiplied by reaction path degeneracy 3.0 family: Disproportionation""")
H298 (kcal/mol) = -125.46
S298 (cal/mol*K) = -8.16
G298 (kcal/mol) = -123.03
! Template reaction: Disproportionation ! Estimated using template [Y_1centerbirad;Cmethyl_Rrad] for rate rule [CO_birad_triplet;Cmethyl_Orad] ! Euclidian distance = 1.4142135623730951 ! Multiplied by reaction path degeneracy 3.0 ! family: Disproportionation CO(61)+CH3O(17)=CHO(34)+CH2O(25) 3.680353e+11 0.750 -0.445
184. CHO(34) + CH2O(25) ⇔ C2H3O2(68) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.6+3.1+4.5+5.2
Arrhenius(A=(34.808,'m^3/(mol*s)'), n=1.585, Ea=(60.9818,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [R_R;CO_pri_rad] + [Od_CO-HH;YJ] for rate rule [Od_CO-HH;CO_pri_rad] Euclidian distance = 3.0 family: R_Addition_MultipleBond""")
H298 (kcal/mol) = -20.97
S298 (cal/mol*K) = -36.58
G298 (kcal/mol) = -10.07
! Template reaction: R_Addition_MultipleBond ! Flux pairs: CHO(34), C2H3O2(68); CH2O(25), C2H3O2(68); ! Estimated using average of templates [R_R;CO_pri_rad] + [Od_CO-HH;YJ] for rate rule [Od_CO-HH;CO_pri_rad] ! Euclidian distance = 3.0 ! family: R_Addition_MultipleBond CHO(34)+CH2O(25)=C2H3O2(68) 3.480805e+07 1.585 14.575
185. CHO(34) + CH2O(25) ⇔ C2H3O2(69) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -4.1+0.8+2.4+3.3
Arrhenius(A=(5.2e+11,'cm^3/(mol*s)'), n=0, Ea=(93.9308,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Matched reaction 2757 CHO + CH2O <=> C2H3O2 in R_Addition_MultipleBond/training This reaction matched rate rule [CO-HH_O;CO_pri_rad] family: R_Addition_MultipleBond""")
H298 (kcal/mol) = -0.08
S298 (cal/mol*K) = -33.09
G298 (kcal/mol) = 9.78
! Template reaction: R_Addition_MultipleBond ! Flux pairs: CHO(34), C2H3O2(69); CH2O(25), C2H3O2(69); ! Matched reaction 2757 CHO + CH2O <=> C2H3O2 in R_Addition_MultipleBond/training ! This reaction matched rate rule [CO-HH_O;CO_pri_rad] ! family: R_Addition_MultipleBond CHO(34)+CH2O(25)=C2H3O2(69) 5.200000e+11 0.000 22.450
186. OH(D)(9) + CH2O(62) ⇔ H2O(35) + CHO(34) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.3+6.6+6.9+7.1
Arrhenius(A=(2.4e+06,'cm^3/(mol*s)'), n=2, Ea=(-4.97896,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using an average for rate rule [O_pri_rad;XH_s_Rbirad] Euclidian distance = 0 family: Disproportionation""")
H298 (kcal/mol) = -108.09
S298 (cal/mol*K) = -3.53
G298 (kcal/mol) = -107.04
! Template reaction: Disproportionation ! Flux pairs: OH(D)(9), H2O(35); CH2O(62), CHO(34); ! Estimated using an average for rate rule [O_pri_rad;XH_s_Rbirad] ! Euclidian distance = 0 ! family: Disproportionation OH(D)(9)+CH2O(62)=H2O(35)+CHO(34) 2.400000e+06 2.000 -1.190
187. CH2O(62) + C2H5(58) ⇔ CHO(34) + CC(14) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.6+5.9+6.0+6.0
Arrhenius(A=(2.30677e+06,'m^3/(mol*s)'), n=-0.07, Ea=(5.0208,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C_rad/H2/Cs;XH_Rrad_birad] for rate rule [C_rad/H2/Cs;XH_s_Rbirad] Euclidian distance = 2.0 family: Disproportionation""")
H298 (kcal/mol) = -90.43
S298 (cal/mol*K) = -9.45
G298 (kcal/mol) = -87.61
! Template reaction: Disproportionation ! Flux pairs: C2H5(58), CC(14); CH2O(62), CHO(34); ! Estimated using template [C_rad/H2/Cs;XH_Rrad_birad] for rate rule [C_rad/H2/Cs;XH_s_Rbirad] ! Euclidian distance = 2.0 ! family: Disproportionation CH2O(62)+C2H5(58)=CHO(34)+CC(14) 2.306766e+12 -0.070 1.200
190. O(T)(10) + CHO(34) ⇔ OH(D)(9) + CO(33) CO_Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.1+4.8+5.7+6.1
Arrhenius(A=(3.01e+13,'cm^3/(mol*s)'), n=0, Ea=(12401.9,'cal/mol'), T0=(1,'K'), comment="""Matched reaction 1 HCO + O <=> CO + OH in CO_Disproportionation/training This reaction matched rate rule [O_atom_triplet;HCO] family: CO_Disproportionation Ea raised from 0.0 to 51.9 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 13.00
S298 (cal/mol*K) = -9.29
G298 (kcal/mol) = 15.77
! Template reaction: CO_Disproportionation ! Flux pairs: CHO(34), CO(33); O(T)(10), OH(D)(9); ! Matched reaction 1 HCO + O <=> CO + OH in CO_Disproportionation/training ! This reaction matched rate rule [O_atom_triplet;HCO] ! family: CO_Disproportionation ! Ea raised from 0.0 to 51.9 kJ/mol to match endothermicity of reaction. O(T)(10)+CHO(34)=OH(D)(9)+CO(33) 3.010000e+13 0.000 12.402
191. OH(D)(9) + CO(61) ⇔ O(T)(10) + CHO(34) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.2+3.4+4.8+5.5
Arrhenius(A=(203.326,'m^3/(mol*s)'), n=1.437, Ea=(60.7794,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Xrad_H;Y_1centerbirad] + [OH_rad_H;Y_rad_birad_trirad_quadrad] for rate rule [OH_rad_H;Y_1centerbirad] Euclidian distance = 1.0 family: H_Abstraction""")
H298 (kcal/mol) = -46.37
S298 (cal/mol*K) = -7.27
G298 (kcal/mol) = -44.21
! Template reaction: H_Abstraction ! Flux pairs: OH(D)(9), O(T)(10); CO(61), CHO(34); ! Estimated using average of templates [Xrad_H;Y_1centerbirad] + [OH_rad_H;Y_rad_birad_trirad_quadrad] for rate rule [OH_rad_H;Y_1centerbirad] ! Euclidian distance = 1.0 ! family: H_Abstraction OH(D)(9)+CO(61)=O(T)(10)+CHO(34) 2.033255e+08 1.437 14.527
192. HO2(7) + CH2O(62) ⇔ OO(11) + CHO(34) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.9+7.2+7.5
Arrhenius(A=(29000,'cm^3/(mol*s)'), n=2.69, Ea=(-6.6944,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using an average for rate rule [O_rad/NonDeO;XH_s_Rbirad] Euclidian distance = 0 family: Disproportionation""")
H298 (kcal/mol) = -74.46
S298 (cal/mol*K) = -3.73
G298 (kcal/mol) = -73.35
! Template reaction: Disproportionation ! Flux pairs: HO2(7), OO(11); CH2O(62), CHO(34); ! Estimated using an average for rate rule [O_rad/NonDeO;XH_s_Rbirad] ! Euclidian distance = 0 ! family: Disproportionation HO2(7)+CH2O(62)=OO(11)+CHO(34) 2.900000e+04 2.690 -1.600
193. CHO(34) + CHO(34) ⇔ CO(33) + CH2O(25) CO_Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) -4.7+1.3+3.3+4.3
Arrhenius(A=(1.8e+13,'cm^3/(mol*s)','+|-',9e+12), n=0, Ea=(27380.2,'cal/mol'), T0=(1,'K'), comment="""Matched reaction 5 HCO + HCO_Y <=> CO + CH2O in CO_Disproportionation/training This reaction matched rate rule [CO_pri_rad;HCO] family: CO_Disproportionation Ea raised from 0.0 to 114.6 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 27.36
S298 (cal/mol*K) = -16.13
G298 (kcal/mol) = 32.16
! Template reaction: CO_Disproportionation ! Flux pairs: CHO(34), CO(33); CHO(34), CH2O(25); ! Matched reaction 5 HCO + HCO_Y <=> CO + CH2O in CO_Disproportionation/training ! This reaction matched rate rule [CO_pri_rad;HCO] ! family: CO_Disproportionation ! Ea raised from 0.0 to 114.6 kJ/mol to match endothermicity of reaction. CHO(34)+CHO(34)=CO(33)+CH2O(25) 1.800000e+13 0.000 27.380
194. CO(61) + CH2O(62) ⇔ CHO(34) + CHO(34) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+7.2+7.4+7.6
Arrhenius(A=(330,'m^3/(mol*s)'), n=1.5, Ea=(-3.72376,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_1centerbirad;XH_s_Rbirad] for rate rule [CO_birad_triplet;XH_s_Rbirad] Euclidian distance = 1.0 family: Disproportionation""")
H298 (kcal/mol) = -138.51
S298 (cal/mol*K) = -6.45
G298 (kcal/mol) = -136.59
! Template reaction: Disproportionation ! Flux pairs: CO(61), CHO(34); CH2O(62), CHO(34); ! Estimated using template [Y_1centerbirad;XH_s_Rbirad] for rate rule [CO_birad_triplet;XH_s_Rbirad] ! Euclidian distance = 1.0 ! family: Disproportionation CO(61)+CH2O(62)=CHO(34)+CHO(34) 3.300000e+08 1.500 -0.890
195. CO(61) + CH2O(25) ⇔ CHO(34) + CHO(34) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.9+5.3+5.4+5.5
Arrhenius(A=(50126.2,'m^3/(mol*s)'), n=0.285, Ea=(5.7739,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [CO_pri;Y_1centerbirad] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: H_Abstraction""")
H298 (kcal/mol) = -60.73
S298 (cal/mol*K) = -0.43
G298 (kcal/mol) = -60.60
! Template reaction: H_Abstraction ! Flux pairs: CH2O(25), CHO(34); CO(61), CHO(34); ! Estimated using an average for rate rule [CO_pri;Y_1centerbirad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: H_Abstraction CO(61)+CH2O(25)=CHO(34)+CHO(34) 5.012624e+10 0.285 1.380
196. CHO(34) + CHO(34) ⇔ C2H2O2(71) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.9+6.9+6.9+6.9
Arrhenius(A=(7.55e+12,'cm^3/(mol*s)','+|-',6.02e+12), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), comment="""Matched reaction 93 CHO + CHO <=> C2H2O2 in R_Recombination/training This reaction matched rate rule [Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_N-Sp-3R!H-2R_3R!H->O_Ext-1C-R_N-4R!H->C] family: R_Recombination""")
H298 (kcal/mol) = -70.89
S298 (cal/mol*K) = -41.56
G298 (kcal/mol) = -58.50
! Template reaction: R_Recombination ! Flux pairs: CHO(34), C2H2O2(71); CHO(34), C2H2O2(71); ! Matched reaction 93 CHO + CHO <=> C2H2O2 in R_Recombination/training ! This reaction matched rate rule [Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_N-Sp-3R!H-2R_3R!H->O_Ext-1C-R_N-4R!H->C] ! family: R_Recombination CHO(34)+CHO(34)=C2H2O2(71) 7.550000e+12 0.000 0.000
197. HO2(7) + CO(33) ⇔ CHO3(63) 1,2_Insertion_CO
T/[K] 500100015002000
log10(k/[mole,m,s]) -26.7-10.1-4.3-1.4
Arrhenius(A=(0.0591985,'m^3/(mol*s)'), n=2.3675, Ea=(305.306,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [CO;R_H] Euclidian distance = 0 family: 1,2_Insertion_CO""")
H298 (kcal/mol) = -118.44
S298 (cal/mol*K) = -26.85
G298 (kcal/mol) = -110.44
! Template reaction: 1,2_Insertion_CO ! Flux pairs: CO(33), CHO3(63); HO2(7), CHO3(63); ! Estimated using an average for rate rule [CO;R_H] ! Euclidian distance = 0 ! family: 1,2_Insertion_CO HO2(7)+CO(33)=CHO3(63) 5.919848e+04 2.368 72.970
199. CHO3(63) ⇔ CHO3(72) Intra_R_Add_Endocyclic
T/[K] 500100015002000
log10(k/[mole,m,s]) -30.9-9.5-2.4+1.2
Arrhenius(A=(1.503e+11,'s^-1'), n=0.221, Ea=(408.899,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R4_S_CO;carbonyl_intra;radadd_intra_O] for rate rule [R4_S_CO;carbonyl_intra_H;radadd_intra_O] Euclidian distance = 1.0 family: Intra_R_Add_Endocyclic Ea raised from 408.1 to 408.9 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 97.54
S298 (cal/mol*K) = -4.02
G298 (kcal/mol) = 98.74
! Template reaction: Intra_R_Add_Endocyclic ! Flux pairs: CHO3(63), CHO3(72); ! Estimated using template [R4_S_CO;carbonyl_intra;radadd_intra_O] for rate rule [R4_S_CO;carbonyl_intra_H;radadd_intra_O] ! Euclidian distance = 1.0 ! family: Intra_R_Add_Endocyclic ! Ea raised from 408.1 to 408.9 kJ/mol to match endothermicity of reaction. CHO3(63)=CHO3(72) 1.503000e+11 0.221 97.729
200. CHO3(63) ⇔ CHO3(73) Intra_R_Add_Exocyclic
T/[K] 500100015002000
log10(k/[mole,m,s]) -9.8+1.6+5.4+7.4
Arrhenius(A=(7.785e+11,'s^-1'), n=0.342, Ea=(216.401,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R4_S;multiplebond_intra;radadd_intra_O] for rate rule [R4_S_CO;carbonylbond_intra_H;radadd_intra_O] Euclidian distance = 2.23606797749979 family: Intra_R_Add_Exocyclic Ea raised from 216.4 to 216.4 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 51.71
S298 (cal/mol*K) = 0.73
G298 (kcal/mol) = 51.49
! Template reaction: Intra_R_Add_Exocyclic ! Flux pairs: CHO3(63), CHO3(73); ! Estimated using template [R4_S;multiplebond_intra;radadd_intra_O] for rate rule [R4_S_CO;carbonylbond_intra_H;radadd_intra_O] ! Euclidian distance = 2.23606797749979 ! family: Intra_R_Add_Exocyclic ! Ea raised from 216.4 to 216.4 kJ/mol to match endothermicity of reaction. CHO3(63)=CHO3(73) 7.785000e+11 0.342 51.721
201. H(6) + CO3t2(74) ⇔ CHO3(63) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.6+5.7+5.2+4.9
Arrhenius(A=(9.10287e+13,'m^3/(mol*s)'), n=-2.74437, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.1368631905, Tref=1000.0, N=1, correlation='Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_Sp-3R!H=2CCNNOO_3R!H->O',), comment="""BM rule fitted to 2 training reactions at node Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_Sp-3R!H=2CCNNOO_3R!H->O Total Standard Deviation in ln(k): 11.5401827615 Exact match found for rate rule [Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_Sp-3R!H=2CCNNOO_3R!H->O] Euclidian distance = 0 family: R_Recombination""")
H298 (kcal/mol) = -124.72
S298 (cal/mol*K) = -27.67
G298 (kcal/mol) = -116.47
! Template reaction: R_Recombination ! Flux pairs: H(6), CHO3(63); CO3t2(74), CHO3(63); ! BM rule fitted to 2 training reactions at node Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_Sp-3R!H=2CCNNOO_3R!H->O ! Total Standard Deviation in ln(k): 11.5401827615 ! Exact match found for rate rule [Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_Sp-3R!H=2CCNNOO_3R!H->O] ! Euclidian distance = 0 ! family: R_Recombination H(6)+CO3t2(74)=CHO3(63) 9.102870e+19 -2.744 0.000
203. CH2O3(76) + CH3(5) ⇔ CHO3(63) + methane(1) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.6+6.5+6.4+6.4
Arrhenius(A=(1.69258e+07,'m^3/(mol*s)'), n=-0.25, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cs_rad;O_Csrad] for rate rule [C_methyl;O_Csrad] Euclidian distance = 1.0 family: Disproportionation""")
H298 (kcal/mol) = -100.91
S298 (cal/mol*K) = -9.52
G298 (kcal/mol) = -98.07
! Template reaction: Disproportionation ! Flux pairs: CH3(5), methane(1); CH2O3(76), CHO3(63); ! Estimated using template [Cs_rad;O_Csrad] for rate rule [C_methyl;O_Csrad] ! Euclidian distance = 1.0 ! family: Disproportionation CH2O3(76)+CH3(5)=CHO3(63)+methane(1) 1.692576e+13 -0.250 0.000
204. CH2O3(39) + CH3(5) ⇔ CHO3(63) + methane(1) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.0+6.0+6.1+6.1
Arrhenius(A=(432606,'m^3/(mol*s)'), n=0.133333, Ea=(0.229888,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cs_rad;C/H2/Nd_Rrad] for rate rule [C_methyl;C/H2/Nd_Orad] Euclidian distance = 1.4142135623730951 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -109.51
S298 (cal/mol*K) = -6.10
G298 (kcal/mol) = -107.70
! Template reaction: Disproportionation ! Estimated using template [Cs_rad;C/H2/Nd_Rrad] for rate rule [C_methyl;C/H2/Nd_Orad] ! Euclidian distance = 1.4142135623730951 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation CH2O3(39)+CH3(5)=CHO3(63)+methane(1) 4.326064e+11 0.133 0.055
205. CHO3(63) + methane(1) ⇔ CH2O3(65) + CH3(5) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -4.4+1.4+3.7+5.0
Arrhenius(A=(0.00445,'cm^3/(mol*s)'), n=4.691, Ea=(83.1277,'kJ/mol'), T0=(1,'K'), Tmin=(400,'K'), Tmax=(2000,'K'), comment="""From training reaction 209 used for C_methane;OOC Exact match found for rate rule [C_methane;OOC] Euclidian distance = 0 Multiplied by reaction path degeneracy 4.0 family: H_Abstraction""")
H298 (kcal/mol) = 6.48
S298 (cal/mol*K) = 1.68
G298 (kcal/mol) = 5.98
! Template reaction: H_Abstraction ! Flux pairs: CHO3(63), CH2O3(65); methane(1), CH3(5); ! From training reaction 209 used for C_methane;OOC ! Exact match found for rate rule [C_methane;OOC] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 4.0 ! family: H_Abstraction CHO3(63)+methane(1)=CH2O3(65)+CH3(5) 4.450000e-03 4.691 19.868
206. HO2(7) + CO3t2(74) ⇔ oxygen(2) + CHO3(63) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -11.6-2.9+0.2+1.8
Arrhenius(A=(0.027594,'m^3/(mol*s)'), n=2.25396, Ea=(154.797,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [X_H;CO_rad/NonDe] for rate rule [Orad_O_H;CO_rad/NonDe] Euclidian distance = 2.0 family: H_Abstraction""")
H298 (kcal/mol) = -73.04
S298 (cal/mol*K) = -5.97
G298 (kcal/mol) = -71.26
! Template reaction: H_Abstraction ! Flux pairs: HO2(7), oxygen(2); CO3t2(74), CHO3(63); ! Estimated using template [X_H;CO_rad/NonDe] for rate rule [Orad_O_H;CO_rad/NonDe] ! Euclidian distance = 2.0 ! family: H_Abstraction HO2(7)+CO3t2(74)=oxygen(2)+CHO3(63) 2.759401e+04 2.254 36.997
207. oxygen(2) + CHO3(63) ⇔ CHO5(77) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -40.9-16.2-7.9-3.7
Arrhenius(A=(8000,'m^3/(mol*s)'), n=1.39, Ea=(465.099,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Od_CO-NdH;YJ] for rate rule [Od_CO-NdH;O2b] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond Ea raised from 464.1 to 465.1 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 110.93
S298 (cal/mol*K) = -25.37
G298 (kcal/mol) = 118.49
! Template reaction: R_Addition_MultipleBond ! Flux pairs: oxygen(2), CHO5(77); CHO3(63), CHO5(77); ! Estimated using template [Od_CO-NdH;YJ] for rate rule [Od_CO-NdH;O2b] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: R_Addition_MultipleBond ! Ea raised from 464.1 to 465.1 kJ/mol to match endothermicity of reaction. oxygen(2)+CHO3(63)=CHO5(77) 8.000000e+09 1.390 111.161
208. oxygen(2) + CHO3(63) ⇔ CHO5(78) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -26.7-11.1-5.7-2.8
Arrhenius(A=(8.49e-08,'m^3/(mol*s)'), n=3.486, Ea=(277.836,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [CO-NdH_O;OJ] for rate rule [CO-NdH_O;O2b] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond Ea raised from 276.6 to 277.8 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 66.11
S298 (cal/mol*K) = -24.58
G298 (kcal/mol) = 73.43
! Template reaction: R_Addition_MultipleBond ! Flux pairs: oxygen(2), CHO5(78); CHO3(63), CHO5(78); ! Estimated using template [CO-NdH_O;OJ] for rate rule [CO-NdH_O;O2b] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: R_Addition_MultipleBond ! Ea raised from 276.6 to 277.8 kJ/mol to match endothermicity of reaction. oxygen(2)+CHO3(63)=CHO5(78) 8.490000e-02 3.486 66.404
209. oxygen(2) + CHO3(63) ⇔ CHO5(79) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.3+4.4+5.1+5.5
Arrhenius(A=(212954,'m^3/(mol*s)'), n=0.348287, Ea=(38.1969,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.0108230153501, var=2.70964383578, Tref=1000.0, N=19, correlation='Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R Total Standard Deviation in ln(k): 3.32718707999 Exact match found for rate rule [Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: R_Recombination Ea raised from 34.6 to 38.2 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 7.57
S298 (cal/mol*K) = -30.22
G298 (kcal/mol) = 16.58
! Template reaction: R_Recombination ! Flux pairs: CHO3(63), CHO5(79); oxygen(2), CHO5(79); ! BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R ! Total Standard Deviation in ln(k): 3.32718707999 ! Exact match found for rate rule [Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: R_Recombination ! Ea raised from 34.6 to 38.2 kJ/mol to match endothermicity of reaction. oxygen(2)+CHO3(63)=CHO5(79) 2.129540e+11 0.348 9.129
210. CH2(T)(8) + CH2O3(76) ⇔ CHO3(63) + CH3(5) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.1+6.1+6.1+6.1
Arrhenius(A=(1.21e+12,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 55 used for CH2_triplet;O_Csrad Exact match found for rate rule [CH2_triplet;O_Csrad] Euclidian distance = 0 family: Disproportionation""")
H298 (kcal/mol) = -106.87
S298 (cal/mol*K) = -7.89
G298 (kcal/mol) = -104.52
! Template reaction: Disproportionation ! Flux pairs: CH2(T)(8), CH3(5); CH2O3(76), CHO3(63); ! From training reaction 55 used for CH2_triplet;O_Csrad ! Exact match found for rate rule [CH2_triplet;O_Csrad] ! Euclidian distance = 0 ! family: Disproportionation CH2(T)(8)+CH2O3(76)=CHO3(63)+CH3(5) 1.210000e+12 0.000 0.000
211. CH2(T)(8) + CH2O3(39) ⇔ CHO3(63) + CH3(5) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.6+6.6+6.6+6.6
Arrhenius(A=(3.62e+12,'cm^3/(mol*s)','*|/',5), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [CH2_triplet;C/H2/Nd_Rrad] for rate rule [CH2_triplet;C/H2/Nd_Orad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -115.47
S298 (cal/mol*K) = -4.47
G298 (kcal/mol) = -114.14
! Template reaction: Disproportionation ! Estimated using template [CH2_triplet;C/H2/Nd_Rrad] for rate rule [CH2_triplet;C/H2/Nd_Orad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation CH2(T)(8)+CH2O3(39)=CHO3(63)+CH3(5) 3.620000e+12 0.000 0.000
212. CH2(T)(8) + CH2O3(65) ⇔ CHO3(63) + CH3(5) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.7+4.4+5.1+5.5
Arrhenius(A=(11.1929,'m^3/(mol*s)'), n=1.55, Ea=(24.4555,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [O_sec;CH2_triplet] + [O/H/NonDeO;Y_1centerbirad] for rate rule [O/H/NonDeO;CH2_triplet] Euclidian distance = 1.0 family: H_Abstraction""")
H298 (kcal/mol) = -12.44
S298 (cal/mol*K) = -0.05
G298 (kcal/mol) = -12.43
! Template reaction: H_Abstraction ! Flux pairs: CH2O3(65), CHO3(63); CH2(T)(8), CH3(5); ! Estimated using average of templates [O_sec;CH2_triplet] + [O/H/NonDeO;Y_1centerbirad] for rate rule [O/H/NonDeO;CH2_triplet] ! Euclidian distance = 1.0 ! family: H_Abstraction CH2(T)(8)+CH2O3(65)=CHO3(63)+CH3(5) 1.119285e+07 1.550 5.845
213. CO3t2(74) + methane(1) ⇔ CHO3(63) + CH3(5) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -11.2-2.2+1.1+2.8
Arrhenius(A=(2172,'cm^3/(mol*s)','*|/',5), n=2.88, Ea=(155.826,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using an average for rate rule [C_methane;CO_rad/NonDe] Euclidian distance = 0 Multiplied by reaction path degeneracy 4.0 family: H_Abstraction""")
H298 (kcal/mol) = -19.91
S298 (cal/mol*K) = 1.64
G298 (kcal/mol) = -20.40
! Template reaction: H_Abstraction ! Flux pairs: methane(1), CH3(5); CO3t2(74), CHO3(63); ! Estimated using an average for rate rule [C_methane;CO_rad/NonDe] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 4.0 ! family: H_Abstraction CO3t2(74)+methane(1)=CHO3(63)+CH3(5) 2.172000e+03 2.880 37.243
214. CHO3(63) + CH3(5) ⇔ C2H4O3(80) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.5+2.4+4.2+5.2
Arrhenius(A=(6.49899,'m^3/(mol*s)'), n=1.97104, Ea=(82.3498,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [R_R;CsJ-HHH] + [Od_CO-NdH;YJ] for rate rule [Od_CO-NdH;CsJ-HHH] Euclidian distance = 3.0 family: R_Addition_MultipleBond Ea raised from 79.4 to 82.3 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 18.97
S298 (cal/mol*K) = -31.27
G298 (kcal/mol) = 28.29
! Template reaction: R_Addition_MultipleBond ! Flux pairs: CH3(5), C2H4O3(80); CHO3(63), C2H4O3(80); ! Estimated using average of templates [R_R;CsJ-HHH] + [Od_CO-NdH;YJ] for rate rule [Od_CO-NdH;CsJ-HHH] ! Euclidian distance = 3.0 ! family: R_Addition_MultipleBond ! Ea raised from 79.4 to 82.3 kJ/mol to match endothermicity of reaction. CHO3(63)+CH3(5)=C2H4O3(80) 6.498994e+06 1.971 19.682
215. CHO3(63) + CH3(5) ⇔ C2H4O3(81) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.1+2.1+3.3+3.9
Arrhenius(A=(2.61258,'m^3/(mol*s)'), n=1.485, Ea=(52.5267,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [CO_O;CsJ-HHH] for rate rule [CO-NdH_O;CsJ-HHH] Euclidian distance = 1.0 family: R_Addition_MultipleBond Ea raised from 48.1 to 52.5 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 11.49
S298 (cal/mol*K) = -28.19
G298 (kcal/mol) = 19.89
! Template reaction: R_Addition_MultipleBond ! Flux pairs: CH3(5), C2H4O3(81); CHO3(63), C2H4O3(81); ! Estimated using template [CO_O;CsJ-HHH] for rate rule [CO-NdH_O;CsJ-HHH] ! Euclidian distance = 1.0 ! family: R_Addition_MultipleBond ! Ea raised from 48.1 to 52.5 kJ/mol to match endothermicity of reaction. CHO3(63)+CH3(5)=C2H4O3(81) 2.612585e+06 1.485 12.554
216. CHO3(63) + CH3(5) ⇔ C2H4O3(66) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.5+6.6+6.7+6.8
Arrhenius(A=(113109,'m^3/(mol*s)'), n=0.518507, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.0123104015705, var=1.98462212699, Tref=1000.0, N=3, correlation='Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_2R->C',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_2R->C Total Standard Deviation in ln(k): 2.8551336178 Exact match found for rate rule [Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_2R->C] Euclidian distance = 0 family: R_Recombination""")
H298 (kcal/mol) = -80.47
S298 (cal/mol*K) = -37.68
G298 (kcal/mol) = -69.24
! Template reaction: R_Recombination ! Flux pairs: CHO3(63), C2H4O3(66); CH3(5), C2H4O3(66); ! BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_2R->C ! Total Standard Deviation in ln(k): 2.8551336178 ! Exact match found for rate rule [Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_2R->C] ! Euclidian distance = 0 ! family: R_Recombination CHO3(63)+CH3(5)=C2H4O3(66) 1.131090e+11 0.519 0.000
217. oxygen(2) + CH2O3(76) ⇔ HO2(7) + CHO3(63) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+7.1+7.1+7.1
Arrhenius(A=(1.14418e+13,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), comment="""From training reaction 53 used for O2b;O_Csrad Exact match found for rate rule [O2b;O_Csrad] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -47.77
S298 (cal/mol*K) = -1.90
G298 (kcal/mol) = -47.21
! Template reaction: Disproportionation ! Flux pairs: oxygen(2), HO2(7); CH2O3(76), CHO3(63); ! From training reaction 53 used for O2b;O_Csrad ! Exact match found for rate rule [O2b;O_Csrad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation oxygen(2)+CH2O3(76)=HO2(7)+CHO3(63) 1.144180e+13 0.000 0.000
218. oxygen(2) + CH2O3(39) ⇔ HO2(7) + CHO3(63) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.8+4.0+5.1+5.6
Arrhenius(A=(1.833e+13,'cm^3/(mol*s)','*|/',3), n=0, Ea=(62.1324,'kJ/mol'), T0=(1,'K'), Tmin=(500,'K'), Tmax=(900,'K'), comment="""Estimated using template [O2b;C/H2/Nd_Rrad] for rate rule [O2b;C/H2/Nd_Orad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 4.0 family: Disproportionation""")
H298 (kcal/mol) = -56.38
S298 (cal/mol*K) = 1.51
G298 (kcal/mol) = -56.83
! Template reaction: Disproportionation ! Estimated using template [O2b;C/H2/Nd_Rrad] for rate rule [O2b;C/H2/Nd_Orad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 4.0 ! family: Disproportionation oxygen(2)+CH2O3(39)=HO2(7)+CHO3(63) 1.833000e+13 0.000 14.850
219. CH2O5(82) ⇔ HO2(7) + CHO3(63) HO2_Elimination_from_PeroxyRadical
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.2+6.7+8.8+9.9
Arrhenius(A=(1.276e+13,'s^-1','*|/',5), n=0, Ea=(123.219,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(600,'K'), comment="""From training reaction 14 used for R2OO_O Exact match found for rate rule [R2OO_O] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: HO2_Elimination_from_PeroxyRadical""")
H298 (kcal/mol) = -11.57
S298 (cal/mol*K) = 30.48
G298 (kcal/mol) = -20.65
! Template reaction: HO2_Elimination_from_PeroxyRadical ! Flux pairs: CH2O5(82), HO2(7); CH2O5(82), CHO3(63); ! From training reaction 14 used for R2OO_O ! Exact match found for rate rule [R2OO_O] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: HO2_Elimination_from_PeroxyRadical CH2O5(82)=HO2(7)+CHO3(63) 1.276000e+13 0.000 29.450
220. HO2(7) + CHO3(63) ⇔ oxygen(2) + CH2O3(65) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.9+5.5+5.4+5.3
Arrhenius(A=(1.2e+11,'cm^3/(mol*s)'), n=0, Ea=(-8.1588,'kJ/mol'), T0=(1,'K'), comment="""From training reaction 244 used for Orad_O_H;OOC Exact match found for rate rule [Orad_O_H;OOC] Euclidian distance = 0 family: H_Abstraction Ea raised from -8.2 to -8.2 kJ/mol.""")
H298 (kcal/mol) = -46.66
S298 (cal/mol*K) = -5.94
G298 (kcal/mol) = -44.89
! Template reaction: H_Abstraction ! Flux pairs: CHO3(63), CH2O3(65); HO2(7), oxygen(2); ! From training reaction 244 used for Orad_O_H;OOC ! Exact match found for rate rule [Orad_O_H;OOC] ! Euclidian distance = 0 ! family: H_Abstraction ! Ea raised from -8.2 to -8.2 kJ/mol. HO2(7)+CHO3(63)=oxygen(2)+CH2O3(65) 1.200000e+11 0.000 -1.950
221. OO(11) + CO3t2(74) ⇔ HO2(7) + CHO3(63) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -14.5-4.4-0.6+1.4
Arrhenius(A=(8.66e-06,'cm^3/(mol*s)'), n=5.09, Ea=(164.32,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [H2O2;CO_rad/NonDe] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: H_Abstraction""")
H298 (kcal/mol) = -39.59
S298 (cal/mol*K) = -1.17
G298 (kcal/mol) = -39.24
! Template reaction: H_Abstraction ! Flux pairs: OO(11), HO2(7); CO3t2(74), CHO3(63); ! Estimated using an average for rate rule [H2O2;CO_rad/NonDe] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: H_Abstraction OO(11)+CO3t2(74)=HO2(7)+CHO3(63) 8.660000e-06 5.090 39.273
222. HO2(7) + CHO3(63) ⇔ CH2O5(83) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -29.0-11.8-5.8-2.7
Arrhenius(A=(3.59907e-05,'m^3/(mol*s)'), n=2.99445, Ea=(312.663,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R_R;OJ-O2s] for rate rule [Od_CO-NdH;OJ-O2s] Euclidian distance = 3.0 family: R_Addition_MultipleBond Ea raised from 311.3 to 312.7 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 74.41
S298 (cal/mol*K) = -31.30
G298 (kcal/mol) = 83.74
! Template reaction: R_Addition_MultipleBond ! Flux pairs: HO2(7), CH2O5(83); CHO3(63), CH2O5(83); ! Estimated using template [R_R;OJ-O2s] for rate rule [Od_CO-NdH;OJ-O2s] ! Euclidian distance = 3.0 ! family: R_Addition_MultipleBond ! Ea raised from 311.3 to 312.7 kJ/mol to match endothermicity of reaction. HO2(7)+CHO3(63)=CH2O5(83) 3.599070e+01 2.994 74.728
223. HO2(7) + CHO3(63) ⇔ CH2O5(84) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -11.1-3.5-0.7+0.9
Arrhenius(A=(0.04245,'cm^3/(mol*s)'), n=3.486, Ea=(125.4,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1600,'K'), comment="""Estimated using an average for rate rule [CO-NdH_O;OJ-O2s] Euclidian distance = 0 family: R_Addition_MultipleBond Ea raised from 123.8 to 125.4 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 29.58
S298 (cal/mol*K) = -29.14
G298 (kcal/mol) = 38.26
! Template reaction: R_Addition_MultipleBond ! Flux pairs: HO2(7), CH2O5(84); CHO3(63), CH2O5(84); ! Estimated using an average for rate rule [CO-NdH_O;OJ-O2s] ! Euclidian distance = 0 ! family: R_Addition_MultipleBond ! Ea raised from 123.8 to 125.4 kJ/mol to match endothermicity of reaction. HO2(7)+CHO3(63)=CH2O5(84) 4.245000e-02 3.486 29.971
224. HO2(7) + CHO3(63) ⇔ CH2O5(85) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.0+6.1+6.1+6.2
Arrhenius(A=(106477,'m^3/(mol*s)'), n=0.348287, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.0108230153501, var=2.70964383578, Tref=1000.0, N=19, correlation='Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R Total Standard Deviation in ln(k): 3.32718707999 Exact match found for rate rule [Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R] Euclidian distance = 0 family: R_Recombination""")
H298 (kcal/mol) = -28.95
S298 (cal/mol*K) = -36.16
G298 (kcal/mol) = -18.18
! Template reaction: R_Recombination ! Flux pairs: CHO3(63), CH2O5(85); HO2(7), CH2O5(85); ! BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R ! Total Standard Deviation in ln(k): 3.32718707999 ! Exact match found for rate rule [Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R] ! Euclidian distance = 0 ! family: R_Recombination HO2(7)+CHO3(63)=CH2O5(85) 1.064770e+11 0.348 0.000
225. CH2O2(18) + CH2O3(76) ⇔ CHO3(63) + CH3O2(12) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.7+6.7+6.7+6.7
Arrhenius(A=(4.82e+12,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 60 used for C_rad/H2/O;O_Csrad Exact match found for rate rule [C_rad/H2/O;O_Csrad] Euclidian distance = 0 family: Disproportionation""")
H298 (kcal/mol) = -95.01
S298 (cal/mol*K) = -6.91
G298 (kcal/mol) = -92.95
! Template reaction: Disproportionation ! Flux pairs: CH2O2(18), CH3O2(12); CH2O3(76), CHO3(63); ! From training reaction 60 used for C_rad/H2/O;O_Csrad ! Exact match found for rate rule [C_rad/H2/O;O_Csrad] ! Euclidian distance = 0 ! family: Disproportionation CH2O2(18)+CH2O3(76)=CHO3(63)+CH3O2(12) 4.820000e+12 0.000 0.000
226. CH2O2(18) + CH2O3(39) ⇔ CHO3(63) + CH3O2(12) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.0+6.0+6.0+6.0
Arrhenius(A=(9.64e+11,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [C_rad/H2/O;C/H2/Nd_Rrad] for rate rule [C_rad/H2/O;C/H2/Nd_Orad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -103.61
S298 (cal/mol*K) = -3.49
G298 (kcal/mol) = -102.57
! Template reaction: Disproportionation ! Estimated using template [C_rad/H2/O;C/H2/Nd_Rrad] for rate rule [C_rad/H2/O;C/H2/Nd_Orad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation CH2O2(18)+CH2O3(39)=CHO3(63)+CH3O2(12) 9.640000e+11 0.000 0.000
227. CH2O2(18) + CH2O3(65) ⇔ CHO3(63) + CH3O2(12) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.1+3.8+4.7+5.4
Arrhenius(A=(8.47937e-13,'m^3/(mol*s)'), n=5.28597, Ea=(0.519513,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O/H/NonDeO;C_pri_rad] for rate rule [O/H/NonDeO;C_rad/H2/O] Euclidian distance = 1.0 family: H_Abstraction""")
H298 (kcal/mol) = -0.58
S298 (cal/mol*K) = 0.93
G298 (kcal/mol) = -0.86
! Template reaction: H_Abstraction ! Flux pairs: CH2O3(65), CHO3(63); CH2O2(18), CH3O2(12); ! Estimated using template [O/H/NonDeO;C_pri_rad] for rate rule [O/H/NonDeO;C_rad/H2/O] ! Euclidian distance = 1.0 ! family: H_Abstraction CH2O2(18)+CH2O3(65)=CHO3(63)+CH3O2(12) 8.479371e-07 5.286 0.124
228. CO3t2(74) + COO(15) ⇔ CHO3(63) + CH3O2(12) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -15.3-4.8-1.0+1.1
Arrhenius(A=(1.58273e-10,'m^3/(mol*s)'), n=4.66333, Ea=(172.883,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [O/H/NonDeO;CO_rad/NonDe] Euclidian distance = 0 family: H_Abstraction""")
H298 (kcal/mol) = -36.52
S298 (cal/mol*K) = -0.03
G298 (kcal/mol) = -36.51
! Template reaction: H_Abstraction ! Flux pairs: COO(15), CH3O2(12); CO3t2(74), CHO3(63); ! Estimated using an average for rate rule [O/H/NonDeO;CO_rad/NonDe] ! Euclidian distance = 0 ! family: H_Abstraction CO3t2(74)+COO(15)=CHO3(63)+CH3O2(12) 1.582731e-04 4.663 41.320
229. CHO3(63) + CH3O2(12) ⇔ C2H4O5(86) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -27.7-11.1-5.4-2.4
Arrhenius(A=(3.59907e-05,'m^3/(mol*s)'), n=2.99445, Ea=(299.905,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R_R;OJ-O2s] for rate rule [Od_CO-NdH;OJ-O2s] Euclidian distance = 3.0 family: R_Addition_MultipleBond Ea raised from 298.5 to 299.9 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 71.34
S298 (cal/mol*K) = -32.44
G298 (kcal/mol) = 81.01
! Template reaction: R_Addition_MultipleBond ! Flux pairs: CH3O2(12), C2H4O5(86); CHO3(63), C2H4O5(86); ! Estimated using template [R_R;OJ-O2s] for rate rule [Od_CO-NdH;OJ-O2s] ! Euclidian distance = 3.0 ! family: R_Addition_MultipleBond ! Ea raised from 298.5 to 299.9 kJ/mol to match endothermicity of reaction. CHO3(63)+CH3O2(12)=C2H4O5(86) 3.599070e+01 2.994 71.679
230. CHO3(63) + CH3O2(12) ⇔ C2H4O5(87) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -9.7-2.8-0.2+1.2
Arrhenius(A=(0.04245,'cm^3/(mol*s)'), n=3.486, Ea=(112.642,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1600,'K'), comment="""Estimated using an average for rate rule [CO-NdH_O;OJ-O2s] Euclidian distance = 0 family: R_Addition_MultipleBond Ea raised from 110.9 to 112.6 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 26.51
S298 (cal/mol*K) = -30.28
G298 (kcal/mol) = 35.53
! Template reaction: R_Addition_MultipleBond ! Flux pairs: CH3O2(12), C2H4O5(87); CHO3(63), C2H4O5(87); ! Estimated using an average for rate rule [CO-NdH_O;OJ-O2s] ! Euclidian distance = 0 ! family: R_Addition_MultipleBond ! Ea raised from 110.9 to 112.6 kJ/mol to match endothermicity of reaction. CHO3(63)+CH3O2(12)=C2H4O5(87) 4.245000e-02 3.486 26.922
231. CHO3(63) + CH3O2(12) ⇔ C2H4O5(88) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.0+6.1+6.1+6.2
Arrhenius(A=(106477,'m^3/(mol*s)'), n=0.348287, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.0108230153501, var=2.70964383578, Tref=1000.0, N=19, correlation='Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R Total Standard Deviation in ln(k): 3.32718707999 Exact match found for rate rule [Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R] Euclidian distance = 0 family: R_Recombination""")
H298 (kcal/mol) = -32.02
S298 (cal/mol*K) = -37.30
G298 (kcal/mol) = -20.91
! Template reaction: R_Recombination ! Flux pairs: CHO3(63), C2H4O5(88); CH3O2(12), C2H4O5(88); ! BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R ! Total Standard Deviation in ln(k): 3.32718707999 ! Exact match found for rate rule [Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R] ! Euclidian distance = 0 ! family: R_Recombination CHO3(63)+CH3O2(12)=C2H4O5(88) 1.064770e+11 0.348 0.000
232. H2(4) + CO3t2(74) ⇔ H(6) + CHO3(63) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -17.2-5.3-1.2+0.9
Arrhenius(A=(4.12e+06,'cm^3/(mol*s)','*|/',3), n=1.82, Ea=(217.289,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using an average for rate rule [H2;CO_rad/NonDe] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: H_Abstraction""")
H298 (kcal/mol) = -20.51
S298 (cal/mol*K) = -4.07
G298 (kcal/mol) = -19.30
! Template reaction: H_Abstraction ! Flux pairs: H2(4), H(6); CO3t2(74), CHO3(63); ! Estimated using an average for rate rule [H2;CO_rad/NonDe] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: H_Abstraction H2(4)+CO3t2(74)=H(6)+CHO3(63) 4.120000e+06 1.820 51.933
233. H(6) + CHO3(63) ⇔ CH2O3(76) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.6+5.9+6.8+7.3
Arrhenius(A=(4e+09,'cm^3/(mol*s)'), n=1.39, Ea=(35.8862,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [Od_CO-NdH;HJ] Euclidian distance = 0 family: R_Addition_MultipleBond""")
H298 (kcal/mol) = -3.90
S298 (cal/mol*K) = -19.80
G298 (kcal/mol) = 2.00
! Template reaction: R_Addition_MultipleBond ! Flux pairs: H(6), CH2O3(76); CHO3(63), CH2O3(76); ! Estimated using an average for rate rule [Od_CO-NdH;HJ] ! Euclidian distance = 0 ! family: R_Addition_MultipleBond H(6)+CHO3(63)=CH2O3(76) 4.000000e+09 1.390 8.577
234. H(6) + CHO3(63) ⇔ CH2O3(39) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.0+5.6+6.1+6.5
Arrhenius(A=(9.6e+09,'cm^3/(mol*s)'), n=0.935, Ea=(23.6185,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [CO-NdH_O;HJ] Euclidian distance = 0 family: R_Addition_MultipleBond Ea raised from 19.7 to 23.6 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 4.70
S298 (cal/mol*K) = -23.22
G298 (kcal/mol) = 11.62
! Template reaction: R_Addition_MultipleBond ! Flux pairs: H(6), CH2O3(39); CHO3(63), CH2O3(39); ! Estimated using an average for rate rule [CO-NdH_O;HJ] ! Euclidian distance = 0 ! family: R_Addition_MultipleBond ! Ea raised from 19.7 to 23.6 kJ/mol to match endothermicity of reaction. H(6)+CHO3(63)=CH2O3(39) 9.600000e+09 0.935 5.645
235. H(6) + CHO3(63) ⇔ CH2O3(65) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.2+7.5+7.8+7.9
Arrhenius(A=(5250.69,'m^3/(mol*s)'), n=1.27262, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.1368631905, Tref=1000.0, N=1, correlation='Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_2CNO->O_3R!H->O',), comment="""BM rule fitted to 2 training reactions at node Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_2CNO->O_3R!H->O Total Standard Deviation in ln(k): 11.5401827615 Exact match found for rate rule [Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_2CNO->O_3R!H->O] Euclidian distance = 0 family: R_Recombination""")
H298 (kcal/mol) = -98.33
S298 (cal/mol*K) = -27.64
G298 (kcal/mol) = -90.09
! Template reaction: R_Recombination ! Flux pairs: CHO3(63), CH2O3(65); H(6), CH2O3(65); ! BM rule fitted to 2 training reactions at node Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_2CNO->O_3R!H->O ! Total Standard Deviation in ln(k): 11.5401827615 ! Exact match found for rate rule [Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_2CNO->O_3R!H->O] ! Euclidian distance = 0 ! family: R_Recombination H(6)+CHO3(63)=CH2O3(65) 5.250690e+09 1.273 0.000
236. O(T)(10) + CH2O3(76) ⇔ OH(D)(9) + CHO3(63) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.0+8.0+8.0+8.0
Arrhenius(A=(9.04e+13,'cm^3/(mol*s)','+|-',3.01e+13), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), comment="""From training reaction 54 used for O_atom_triplet;O_Csrad Exact match found for rate rule [O_atom_triplet;O_Csrad] Euclidian distance = 0 family: Disproportionation""")
H298 (kcal/mol) = -98.91
S298 (cal/mol*K) = -2.15
G298 (kcal/mol) = -98.26
! Template reaction: Disproportionation ! Flux pairs: O(T)(10), OH(D)(9); CH2O3(76), CHO3(63); ! From training reaction 54 used for O_atom_triplet;O_Csrad ! Exact match found for rate rule [O_atom_triplet;O_Csrad] ! Euclidian distance = 0 ! family: Disproportionation O(T)(10)+CH2O3(76)=OH(D)(9)+CHO3(63) 9.040000e+13 0.000 0.000
237. O(T)(10) + CH2O3(39) ⇔ OH(D)(9) + CHO3(63) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.6+6.6+6.6+6.6
Arrhenius(A=(3.62e+06,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_1centerbirad;C/H2/Nd_Rrad] for rate rule [O_atom_triplet;C/H2/Nd_Orad] Euclidian distance = 1.4142135623730951 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -107.51
S298 (cal/mol*K) = 1.27
G298 (kcal/mol) = -107.89
! Template reaction: Disproportionation ! Estimated using template [Y_1centerbirad;C/H2/Nd_Rrad] for rate rule [O_atom_triplet;C/H2/Nd_Orad] ! Euclidian distance = 1.4142135623730951 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation O(T)(10)+CH2O3(39)=OH(D)(9)+CHO3(63) 3.620000e+12 0.000 0.000
238. O(T)(10) + CH2O3(65) ⇔ OH(D)(9) + CHO3(63) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.9+5.9+6.2+6.4
Arrhenius(A=(8.7e+12,'cm^3/(mol*s)'), n=0, Ea=(19.874,'kJ/mol'), T0=(1,'K'), comment="""From training reaction 205 used for O/H/NonDeO;O_atom_triplet Exact match found for rate rule [O/H/NonDeO;O_atom_triplet] Euclidian distance = 0 family: H_Abstraction""")
H298 (kcal/mol) = -4.48
S298 (cal/mol*K) = 5.69
G298 (kcal/mol) = -6.17
! Template reaction: H_Abstraction ! Flux pairs: CH2O3(65), CHO3(63); O(T)(10), OH(D)(9); ! From training reaction 205 used for O/H/NonDeO;O_atom_triplet ! Exact match found for rate rule [O/H/NonDeO;O_atom_triplet] ! Euclidian distance = 0 ! family: H_Abstraction O(T)(10)+CH2O3(65)=OH(D)(9)+CHO3(63) 8.700000e+12 0.000 4.750
239. H2O(35) + CO3t2(74) ⇔ OH(D)(9) + CHO3(63) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -15.0-4.5-0.7+1.4
Arrhenius(A=(3.16546e-10,'m^3/(mol*s)'), n=4.66333, Ea=(172.883,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O_H;CO_rad/NonDe] for rate rule [O_pri;CO_rad/NonDe] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: H_Abstraction""")
H298 (kcal/mol) = -5.95
S298 (cal/mol*K) = -1.38
G298 (kcal/mol) = -5.54
! Template reaction: H_Abstraction ! Flux pairs: H2O(35), OH(D)(9); CO3t2(74), CHO3(63); ! Estimated using template [O_H;CO_rad/NonDe] for rate rule [O_pri;CO_rad/NonDe] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: H_Abstraction H2O(35)+CO3t2(74)=OH(D)(9)+CHO3(63) 3.165461e-04 4.663 41.320
240. OH(D)(9) + CHO3(63) ⇔ CH2O4(89) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -17.7-4.8-0.3+1.9
Arrhenius(A=(4000,'m^3/(mol*s)'), n=1.39, Ea=(240.096,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Od_CO-NdH;YJ] for rate rule [Od_CO-NdH;OJ_pri] Euclidian distance = 2.0 family: R_Addition_MultipleBond Ea raised from 239.0 to 240.1 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 57.12
S298 (cal/mol*K) = -29.92
G298 (kcal/mol) = 66.04
! Template reaction: R_Addition_MultipleBond ! Flux pairs: OH(D)(9), CH2O4(89); CHO3(63), CH2O4(89); ! Estimated using template [Od_CO-NdH;YJ] for rate rule [Od_CO-NdH;OJ_pri] ! Euclidian distance = 2.0 ! family: R_Addition_MultipleBond ! Ea raised from 239.0 to 240.1 kJ/mol to match endothermicity of reaction. OH(D)(9)+CHO3(63)=CH2O4(89) 4.000000e+09 1.390 57.384
241. OH(D)(9) + CHO3(63) ⇔ CH2O4(90) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -7.9-1.9+0.4+1.7
Arrhenius(A=(4.245e-08,'m^3/(mol*s)'), n=3.486, Ea=(94.7258,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [CO-NdH_O;OJ] for rate rule [CO-NdH_O;OJ_pri] Euclidian distance = 1.0 family: R_Addition_MultipleBond""")
H298 (kcal/mol) = 3.36
S298 (cal/mol*K) = -24.77
G298 (kcal/mol) = 10.74
! Template reaction: R_Addition_MultipleBond ! Flux pairs: OH(D)(9), CH2O4(90); CHO3(63), CH2O4(90); ! Estimated using template [CO-NdH_O;OJ] for rate rule [CO-NdH_O;OJ_pri] ! Euclidian distance = 1.0 ! family: R_Addition_MultipleBond OH(D)(9)+CHO3(63)=CH2O4(90) 4.245000e-02 3.486 22.640
242. OH(D)(9) + CHO3(63) ⇔ CH2O4(91) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.3+7.3+7.3+7.3
Arrhenius(A=(2e+07,'m^3/(mol*s)'), n=1.78837e-07, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.1368631905, Tref=1000.0, N=1, correlation='Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_N-2R->C_N-3R!H->N_2OS->O',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_N-2R->C_N-3R!H->N_2OS->O Total Standard Deviation in ln(k): 11.5401827615 Exact match found for rate rule [Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_N-2R->C_N-3R!H->N_2OS->O] Euclidian distance = 0 family: R_Recombination""")
H298 (kcal/mol) = -46.24
S298 (cal/mol*K) = -34.78
G298 (kcal/mol) = -35.88
! Template reaction: R_Recombination ! Flux pairs: CHO3(63), CH2O4(91); OH(D)(9), CH2O4(91); ! BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_N-2R->C_N-3R!H->N_2OS->O ! Total Standard Deviation in ln(k): 11.5401827615 ! Exact match found for rate rule [Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_N-2R->C_N-3R!H->N_2OS->O] ! Euclidian distance = 0 ! family: R_Recombination OH(D)(9)+CHO3(63)=CH2O4(91) 2.000000e+13 0.000 0.000
243. C2H3O4(92) ⇔ CHO3(63) + CH2O(25) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -88.60
S298 (cal/mol*K) = 22.49
G298 (kcal/mol) = -95.30
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C2H3O4(92), CHO3(63); C2H3O4(92), CH2O(25); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission C2H3O4(92)=CHO3(63)+CH2O(25) 5.000000e+12 0.000 0.000
244. C2H3O4(93) ⇔ CHO3(63) + CH2O(25) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -88.56
S298 (cal/mol*K) = 30.99
G298 (kcal/mol) = -97.80
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C2H3O4(93), CHO3(63); C2H3O4(93), CH2O(25); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission C2H3O4(93)=CHO3(63)+CH2O(25) 5.000000e+12 0.000 0.000
245. C2H3O4(94) ⇔ CHO3(63) + CH2O(25) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -88.74
S298 (cal/mol*K) = 24.06
G298 (kcal/mol) = -95.90
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C2H3O4(94), CHO3(63); C2H3O4(94), CH2O(25); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission C2H3O4(94)=CHO3(63)+CH2O(25) 5.000000e+12 0.000 0.000
246. C2H3O4(95) ⇔ CHO3(63) + CH2O(25) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -138.82
S298 (cal/mol*K) = 30.17
G298 (kcal/mol) = -147.81
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C2H3O4(95), CHO3(63); C2H3O4(95), CH2O(25); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission C2H3O4(95)=CHO3(63)+CH2O(25) 5.000000e+12 0.000 0.000
247. CHO3(63) + CH2O(25) ⇔ C2H3O4(96) 2+2_cycloaddition_CO
T/[K] 500100015002000
log10(k/[mole,m,s]) -31.1-13.2-7.0-3.8
Arrhenius(A=(2.319e-07,'m^3/(mol*s)'), n=3.416, Ea=(322.616,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [CO;mb_CO] for rate rule [CO_2H;mb_CO_HNd] Euclidian distance = 1.4142135623730951 family: 2+2_cycloaddition_CO""")
H298 (kcal/mol) = 76.09
S298 (cal/mol*K) = -40.65
G298 (kcal/mol) = 88.20
! Template reaction: 2+2_cycloaddition_CO ! Flux pairs: CHO3(63), C2H3O4(96); CH2O(25), C2H3O4(96); ! Estimated using template [CO;mb_CO] for rate rule [CO_2H;mb_CO_HNd] ! Euclidian distance = 1.4142135623730951 ! family: 2+2_cycloaddition_CO CHO3(63)+CH2O(25)=C2H3O4(96) 2.319000e-01 3.416 77.107
248. CHO3(63) + CH2O(25) ⇔ C2H3O4(97) 2+2_cycloaddition_CO
T/[K] 500100015002000
log10(k/[mole,m,s]) -31.1-13.2-7.0-3.8
Arrhenius(A=(2.319e-07,'m^3/(mol*s)'), n=3.416, Ea=(322.616,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [CO;doublebond] for rate rule [CO_2H;mb_OC_HNd] Euclidian distance = 2.23606797749979 family: 2+2_cycloaddition_CO""")
H298 (kcal/mol) = 25.97
S298 (cal/mol*K) = -42.06
G298 (kcal/mol) = 38.50
! Template reaction: 2+2_cycloaddition_CO ! Flux pairs: CHO3(63), C2H3O4(97); CH2O(25), C2H3O4(97); ! Estimated using template [CO;doublebond] for rate rule [CO_2H;mb_OC_HNd] ! Euclidian distance = 2.23606797749979 ! family: 2+2_cycloaddition_CO CHO3(63)+CH2O(25)=C2H3O4(97) 2.319000e-01 3.416 77.107
249. CHO(34) + CH2O3(76) ⇔ CHO3(63) + CH2O(25) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.3+8.3+8.3+8.3
Arrhenius(A=(1.81e+14,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 64 used for CO_pri_rad;O_Csrad Exact match found for rate rule [CO_pri_rad;O_Csrad] Euclidian distance = 0 family: Disproportionation""")
H298 (kcal/mol) = -84.55
S298 (cal/mol*K) = -8.99
G298 (kcal/mol) = -81.87
! Template reaction: Disproportionation ! Flux pairs: CHO(34), CHO3(63); CH2O3(76), CH2O(25); ! From training reaction 64 used for CO_pri_rad;O_Csrad ! Exact match found for rate rule [CO_pri_rad;O_Csrad] ! Euclidian distance = 0 ! family: Disproportionation CHO(34)+CH2O3(76)=CHO3(63)+CH2O(25) 1.810000e+14 0.000 0.000
250. CHO(34) + CH2O3(39) ⇔ CHO3(63) + CH2O(25) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.5+6.6+6.6+6.6
Arrhenius(A=(857400,'m^3/(mol*s)'), n=0.199514, Ea=(-0.41901,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;C/H2/Nd_Rrad] for rate rule [CO_pri_rad;C/H2/Nd_Orad] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -93.15
S298 (cal/mol*K) = -5.57
G298 (kcal/mol) = -91.49
! Template reaction: Disproportionation ! Estimated using template [Y_rad;C/H2/Nd_Rrad] for rate rule [CO_pri_rad;C/H2/Nd_Orad] ! Euclidian distance = 2.23606797749979 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation CHO(34)+CH2O3(39)=CHO3(63)+CH2O(25) 8.573997e+11 0.200 -0.100
251. CO3t2(74) + CH3O(36) ⇔ CHO3(63) + CH2O(25) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.3+8.3+8.3+8.3
Arrhenius(A=(1.81e+14,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [CO_rad;O_Csrad] for rate rule [CO_rad/NonDe;O_Csrad] Euclidian distance = 2.0 family: Disproportionation""")
H298 (kcal/mol) = -93.23
S298 (cal/mol*K) = -7.00
G298 (kcal/mol) = -91.15
! Template reaction: Disproportionation ! Estimated using template [CO_rad;O_Csrad] for rate rule [CO_rad/NonDe;O_Csrad] ! Euclidian distance = 2.0 ! family: Disproportionation CO3t2(74)+CH3O(36)=CHO3(63)+CH2O(25) 1.810000e+14 0.000 0.000
252. CO3t2(74) + CH3O(17) ⇔ CHO3(63) + CH2O(25) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.7+8.7+8.7+8.7
Arrhenius(A=(5.43e+08,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [CO_rad;XH_s_Rrad] for rate rule [CO_rad/NonDe;Cmethyl_Orad] Euclidian distance = 2.8284271247461903 Multiplied by reaction path degeneracy 3.0 family: Disproportionation""")
H298 (kcal/mol) = -100.99
S298 (cal/mol*K) = -6.61
G298 (kcal/mol) = -99.02
! Template reaction: Disproportionation ! Estimated using template [CO_rad;XH_s_Rrad] for rate rule [CO_rad/NonDe;Cmethyl_Orad] ! Euclidian distance = 2.8284271247461903 ! Multiplied by reaction path degeneracy 3.0 ! family: Disproportionation CO3t2(74)+CH3O(17)=CHO3(63)+CH2O(25) 5.430000e+14 0.000 0.000
253. CHO3(63) + CH2O(25) ⇔ CHO(34) + CH2O3(65) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.9+3.9+5.1+5.8
Arrhenius(A=(41200,'cm^3/(mol*s)'), n=2.5, Ea=(42.7186,'kJ/mol'), T0=(1,'K'), Tmin=(641,'K'), Tmax=(1600,'K'), comment="""Estimated using template [CO_pri;O_rad/NonDeO] for rate rule [CO_pri;OOC] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: H_Abstraction""")
H298 (kcal/mol) = -9.88
S298 (cal/mol*K) = 1.15
G298 (kcal/mol) = -10.22
! Template reaction: H_Abstraction ! Flux pairs: CHO3(63), CH2O3(65); CH2O(25), CHO(34); ! Estimated using template [CO_pri;O_rad/NonDeO] for rate rule [CO_pri;OOC] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: H_Abstraction CHO3(63)+CH2O(25)=CHO(34)+CH2O3(65) 4.120000e+04 2.500 10.210
254. CHO3(63) + CH2O(25) ⇔ C2H3O4(98) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -12.5-3.5-0.3+1.4
Arrhenius(A=(3.59907e-05,'m^3/(mol*s)'), n=2.99445, Ea=(154.269,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R_R;OJ-O2s] for rate rule [Od_CO-HH;OJ-O2s] Euclidian distance = 3.0 family: R_Addition_MultipleBond Ea raised from 149.0 to 154.3 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 35.62
S298 (cal/mol*K) = -34.98
G298 (kcal/mol) = 46.04
! Template reaction: R_Addition_MultipleBond ! Flux pairs: CHO3(63), C2H3O4(98); CH2O(25), C2H3O4(98); ! Estimated using template [R_R;OJ-O2s] for rate rule [Od_CO-HH;OJ-O2s] ! Euclidian distance = 3.0 ! family: R_Addition_MultipleBond ! Ea raised from 149.0 to 154.3 kJ/mol to match endothermicity of reaction. CHO3(63)+CH2O(25)=C2H3O4(98) 3.599070e+01 2.994 36.871
255. CHO3(63) + CH2O(25) ⇔ C2H3O4(99) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -7.9-1.9+0.4+1.7
Arrhenius(A=(0.04245,'cm^3/(mol*s)'), n=3.486, Ea=(94.7258,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1600,'K'), comment="""From training reaction 2768 used for CO-HH_O;OJ-O2s Exact match found for rate rule [CO-HH_O;OJ-O2s] Euclidian distance = 0 family: R_Addition_MultipleBond""")
H298 (kcal/mol) = -10.88
S298 (cal/mol*K) = -37.39
G298 (kcal/mol) = 0.26
! Template reaction: R_Addition_MultipleBond ! Flux pairs: CHO3(63), C2H3O4(99); CH2O(25), C2H3O4(99); ! From training reaction 2768 used for CO-HH_O;OJ-O2s ! Exact match found for rate rule [CO-HH_O;OJ-O2s] ! Euclidian distance = 0 ! family: R_Addition_MultipleBond CHO3(63)+CH2O(25)=C2H3O4(99) 4.245000e-02 3.486 22.640
256. OH(D)(9) + CH2O3(76) ⇔ H2O(35) + CHO3(63) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.4+7.4+7.4+7.4
Arrhenius(A=(2.41e+13,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 65 used for O_pri_rad;O_Csrad Exact match found for rate rule [O_pri_rad;O_Csrad] Euclidian distance = 0 family: Disproportionation""")
H298 (kcal/mol) = -114.86
S298 (cal/mol*K) = -6.49
G298 (kcal/mol) = -112.93
! Template reaction: Disproportionation ! Flux pairs: OH(D)(9), H2O(35); CH2O3(76), CHO3(63); ! From training reaction 65 used for O_pri_rad;O_Csrad ! Exact match found for rate rule [O_pri_rad;O_Csrad] ! Euclidian distance = 0 ! family: Disproportionation OH(D)(9)+CH2O3(76)=H2O(35)+CHO3(63) 2.410000e+13 0.000 0.000
257. OH(D)(9) + CH2O3(39) ⇔ H2O(35) + CHO3(63) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.7+7.7+7.7+7.7
Arrhenius(A=(4.82e+13,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [O_pri_rad;C/H2/Nd_Rrad] for rate rule [O_pri_rad;C/H2/Nd_Orad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -123.47
S298 (cal/mol*K) = -3.08
G298 (kcal/mol) = -122.55
! Template reaction: Disproportionation ! Estimated using template [O_pri_rad;C/H2/Nd_Rrad] for rate rule [O_pri_rad;C/H2/Nd_Orad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation OH(D)(9)+CH2O3(39)=H2O(35)+CHO3(63) 4.820000e+13 0.000 0.000
258. OH(D)(9) + CH2O3(65) ⇔ H2O(35) + CHO3(63) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.2+6.1+6.1+6.1
Arrhenius(A=(1.1e+12,'cm^3/(mol*s)'), n=0, Ea=(-1.82841,'kJ/mol'), T0=(1,'K'), comment="""From training reaction 206 used for O/H/NonDeO;O_pri_rad Exact match found for rate rule [O/H/NonDeO;O_pri_rad] Euclidian distance = 0 family: H_Abstraction Ea raised from -1.8 to -1.8 kJ/mol.""")
H298 (kcal/mol) = -20.43
S298 (cal/mol*K) = 1.35
G298 (kcal/mol) = -20.83
! Template reaction: H_Abstraction ! Flux pairs: CH2O3(65), CHO3(63); OH(D)(9), H2O(35); ! From training reaction 206 used for O/H/NonDeO;O_pri_rad ! Exact match found for rate rule [O/H/NonDeO;O_pri_rad] ! Euclidian distance = 0 ! family: H_Abstraction ! Ea raised from -1.8 to -1.8 kJ/mol. OH(D)(9)+CH2O3(65)=H2O(35)+CHO3(63) 1.100000e+12 0.000 -0.437
259. CH2O3(76) + C2H5(58) ⇔ CHO3(63) + CC(14) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.4+6.4+6.4
Arrhenius(A=(2.41e+12,'cm^3/(mol*s)','*|/',5), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 58 used for C_rad/H2/Cs;O_Csrad Exact match found for rate rule [C_rad/H2/Cs;O_Csrad] Euclidian distance = 0 family: Disproportionation""")
H298 (kcal/mol) = -97.20
S298 (cal/mol*K) = -12.41
G298 (kcal/mol) = -93.50
! Template reaction: Disproportionation ! Flux pairs: C2H5(58), CC(14); CH2O3(76), CHO3(63); ! From training reaction 58 used for C_rad/H2/Cs;O_Csrad ! Exact match found for rate rule [C_rad/H2/Cs;O_Csrad] ! Euclidian distance = 0 ! family: Disproportionation CH2O3(76)+C2H5(58)=CHO3(63)+CC(14) 2.410000e+12 0.000 0.000
260. CH2O3(39) + C2H5(58) ⇔ CHO3(63) + CC(14) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.5+6.5+6.5+6.5
Arrhenius(A=(2.9e+12,'cm^3/(mol*s)','*|/',1.4), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [C_rad/H2/Cs;C/H2/Nd_Rrad] for rate rule [C_rad/H2/Cs;C/H2/Nd_Orad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -105.80
S298 (cal/mol*K) = -9.00
G298 (kcal/mol) = -103.12
! Template reaction: Disproportionation ! Estimated using template [C_rad/H2/Cs;C/H2/Nd_Rrad] for rate rule [C_rad/H2/Cs;C/H2/Nd_Orad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation CH2O3(39)+C2H5(58)=CHO3(63)+CC(14) 2.900000e+12 0.000 0.000
261. CHO3(63) + CC(14) ⇔ CH2O3(65) + C2H5(58) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.4+2.5+4.3+5.4
Arrhenius(A=(19,'cm^3/(mol*s)'), n=3.64, Ea=(71.5464,'kJ/mol'), T0=(1,'K'), comment="""From training reaction 216 used for C/H3/Cs\H3;OOC Exact match found for rate rule [C/H3/Cs\H3;OOC] Euclidian distance = 0 Multiplied by reaction path degeneracy 6.0 family: H_Abstraction""")
H298 (kcal/mol) = 2.77
S298 (cal/mol*K) = 4.57
G298 (kcal/mol) = 1.41
! Template reaction: H_Abstraction ! Flux pairs: CHO3(63), CH2O3(65); CC(14), C2H5(58); ! From training reaction 216 used for C/H3/Cs\H3;OOC ! Exact match found for rate rule [C/H3/Cs\H3;OOC] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 6.0 ! family: H_Abstraction CHO3(63)+CC(14)=CH2O3(65)+C2H5(58) 1.900000e+01 3.640 17.100
262. O(T)(10) + CHO3(63) ⇔ CHO4(100) Birad_R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.7+6.6+7.0+7.3
Arrhenius(A=(15.4803,'m^3/(mol*s)'), n=1.88017, Ea=(5.1666,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""From training reaction 3 used for O_rad/NonDe;O_birad Exact match found for rate rule [O_rad/NonDe;O_birad] Euclidian distance = 0 family: Birad_R_Recombination""")
H298 (kcal/mol) = -60.85
S298 (cal/mol*K) = -29.09
G298 (kcal/mol) = -52.18
! Template reaction: Birad_R_Recombination ! Flux pairs: O(T)(10), CHO4(100); CHO3(63), CHO4(100); ! From training reaction 3 used for O_rad/NonDe;O_birad ! Exact match found for rate rule [O_rad/NonDe;O_birad] ! Euclidian distance = 0 ! family: Birad_R_Recombination O(T)(10)+CHO3(63)=CHO4(100) 1.548026e+07 1.880 1.235
263. OH(D)(9) + CO3t2(74) ⇔ O(T)(10) + CHO3(63) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -11.6-2.9+0.2+1.8
Arrhenius(A=(0.027594,'m^3/(mol*s)'), n=2.25396, Ea=(154.797,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [X_H_or_Xrad_H_Xbirad_H_Xtrirad_H;CO_rad/NonDe] for rate rule [OH_rad_H;CO_rad/NonDe] Euclidian distance = 2.0 family: H_Abstraction""")
H298 (kcal/mol) = -21.91
S298 (cal/mol*K) = -5.72
G298 (kcal/mol) = -20.21
! Template reaction: H_Abstraction ! Flux pairs: OH(D)(9), O(T)(10); CO3t2(74), CHO3(63); ! Estimated using template [X_H_or_Xrad_H_Xbirad_H_Xtrirad_H;CO_rad/NonDe] for rate rule [OH_rad_H;CO_rad/NonDe] ! Euclidian distance = 2.0 ! family: H_Abstraction OH(D)(9)+CO3t2(74)=O(T)(10)+CHO3(63) 2.759401e+04 2.254 36.997
264. O(T)(10) + CHO3(63) ⇔ CHO4(101) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -11.2-1.5+1.8+3.5
Arrhenius(A=(4000,'m^3/(mol*s)'), n=1.39, Ea=(177.885,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Od_CO-NdH;YJ] for rate rule [Od_CO-NdH;O_atom_triplet] Euclidian distance = 2.0 family: R_Addition_MultipleBond""")
H298 (kcal/mol) = 42.52
S298 (cal/mol*K) = -25.61
G298 (kcal/mol) = 50.15
! Template reaction: R_Addition_MultipleBond ! Flux pairs: O(T)(10), CHO4(101); CHO3(63), CHO4(101); ! Estimated using template [Od_CO-NdH;YJ] for rate rule [Od_CO-NdH;O_atom_triplet] ! Euclidian distance = 2.0 ! family: R_Addition_MultipleBond O(T)(10)+CHO3(63)=CHO4(101) 4.000000e+09 1.390 42.515
265. O(T)(10) + CHO3(63) ⇔ CHO4(102) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.0+4.2+5.0+5.5
Arrhenius(A=(1.03851,'m^3/(mol*s)'), n=1.9065, Ea=(30.0631,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Cd_R;O_atom_triplet] + [CO-NdH_O;YJ] for rate rule [CO-NdH_O;O_atom_triplet] Euclidian distance = 2.0 family: R_Addition_MultipleBond Ea raised from 28.3 to 30.1 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 6.77
S298 (cal/mol*K) = -20.49
G298 (kcal/mol) = 12.88
! Template reaction: R_Addition_MultipleBond ! Flux pairs: O(T)(10), CHO4(102); CHO3(63), CHO4(102); ! Estimated using average of templates [Cd_R;O_atom_triplet] + [CO-NdH_O;YJ] for rate rule [CO-NdH_O;O_atom_triplet] ! Euclidian distance = 2.0 ! family: R_Addition_MultipleBond ! Ea raised from 28.3 to 30.1 kJ/mol to match endothermicity of reaction. O(T)(10)+CHO3(63)=CHO4(102) 1.038514e+06 1.907 7.185
266. HO2(7) + CH2O3(76) ⇔ OO(11) + CHO3(63) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+7.1+7.1+7.1
Arrhenius(A=(1.21e+13,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 67 used for O_rad/NonDeO;O_Csrad Exact match found for rate rule [O_rad/NonDeO;O_Csrad] Euclidian distance = 0 family: Disproportionation""")
H298 (kcal/mol) = -81.23
S298 (cal/mol*K) = -6.70
G298 (kcal/mol) = -79.23
! Template reaction: Disproportionation ! Flux pairs: HO2(7), OO(11); CH2O3(76), CHO3(63); ! From training reaction 67 used for O_rad/NonDeO;O_Csrad ! Exact match found for rate rule [O_rad/NonDeO;O_Csrad] ! Euclidian distance = 0 ! family: Disproportionation HO2(7)+CH2O3(76)=OO(11)+CHO3(63) 1.210000e+13 0.000 0.000
267. HO2(7) + CH2O3(39) ⇔ OO(11) + CHO3(63) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.7+7.7+7.7+7.7
Arrhenius(A=(4.82e+07,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O_rad;C/H2/Nd_Rrad] for rate rule [O_rad/NonDeO;C/H2/Nd_Orad] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -89.83
S298 (cal/mol*K) = -3.28
G298 (kcal/mol) = -88.85
! Template reaction: Disproportionation ! Estimated using template [O_rad;C/H2/Nd_Rrad] for rate rule [O_rad/NonDeO;C/H2/Nd_Orad] ! Euclidian distance = 2.23606797749979 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation HO2(7)+CH2O3(39)=OO(11)+CHO3(63) 4.820000e+13 0.000 0.000
268. HO2(7) + CH2O3(65) ⇔ OO(11) + CHO3(63) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.4+3.2+4.6+5.4
Arrhenius(A=(41000,'cm^3/(mol*s)'), n=2.5, Ea=(55.2288,'kJ/mol'), T0=(1,'K'), comment="""From training reaction 208 used for O/H/NonDeO;O_rad/NonDeO Exact match found for rate rule [O/H/NonDeO;O_rad/NonDeO] Euclidian distance = 0 family: H_Abstraction""")
H298 (kcal/mol) = 13.20
S298 (cal/mol*K) = 1.14
G298 (kcal/mol) = 12.86
! Template reaction: H_Abstraction ! Flux pairs: CH2O3(65), CHO3(63); HO2(7), OO(11); ! From training reaction 208 used for O/H/NonDeO;O_rad/NonDeO ! Exact match found for rate rule [O/H/NonDeO;O_rad/NonDeO] ! Euclidian distance = 0 ! family: H_Abstraction HO2(7)+CH2O3(65)=OO(11)+CHO3(63) 4.100000e+04 2.500 13.200
269. CHO(34) + CHO3(63) ⇔ CO(33) + CH2O3(65) CO_Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.6+3.4+4.1+4.3
Arrhenius(A=(1.24e+23,'cm^3/(mol*s)'), n=-3.29, Ea=(73.1323,'kJ/mol'), T0=(1,'K'), Tmin=(1140,'K'), Tmax=(1650,'K'), comment="""Estimated using template [O_sec_rad;HCO] for rate rule [O_rad/NonDeO;HCO] Euclidian distance = 1.0 family: CO_Disproportionation""")
H298 (kcal/mol) = 17.48
S298 (cal/mol*K) = -14.98
G298 (kcal/mol) = 21.94
! Template reaction: CO_Disproportionation ! Flux pairs: CHO(34), CO(33); CHO3(63), CH2O3(65); ! Estimated using template [O_sec_rad;HCO] for rate rule [O_rad/NonDeO;HCO] ! Euclidian distance = 1.0 ! family: CO_Disproportionation CHO(34)+CHO3(63)=CO(33)+CH2O3(65) 1.240000e+23 -3.290 17.479
270. CO(61) + CH2O3(76) ⇔ CHO(34) + CHO3(63) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+7.0+7.0+7.0
Arrhenius(A=(1.04587e+07,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_1centerbirad;O_Csrad] for rate rule [CO_birad_triplet;O_Csrad] Euclidian distance = 1.0 family: Disproportionation""")
H298 (kcal/mol) = -145.28
S298 (cal/mol*K) = -9.42
G298 (kcal/mol) = -142.47
! Template reaction: Disproportionation ! Flux pairs: CO(61), CHO3(63); CH2O3(76), CHO(34); ! Estimated using template [Y_1centerbirad;O_Csrad] for rate rule [CO_birad_triplet;O_Csrad] ! Euclidian distance = 1.0 ! family: Disproportionation CO(61)+CH2O3(76)=CHO(34)+CHO3(63) 1.045868e+13 0.000 0.000
271. CO(61) + CH2O3(39) ⇔ CHO(34) + CHO3(63) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.6+6.6+6.6+6.6
Arrhenius(A=(3.62e+06,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_1centerbirad;C/H2/Nd_Rrad] for rate rule [CO_birad_triplet;C/H2/Nd_Orad] Euclidian distance = 1.4142135623730951 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -153.88
S298 (cal/mol*K) = -6.00
G298 (kcal/mol) = -152.10
! Template reaction: Disproportionation ! Estimated using template [Y_1centerbirad;C/H2/Nd_Rrad] for rate rule [CO_birad_triplet;C/H2/Nd_Orad] ! Euclidian distance = 1.4142135623730951 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation CO(61)+CH2O3(39)=CHO(34)+CHO3(63) 3.620000e+12 0.000 0.000
272. CO3t2(74) + CH2O(62) ⇔ CHO(34) + CHO3(63) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.3+8.3+8.3+8.3
Arrhenius(A=(1.81e+08,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [CO_rad;XH_Rrad_birad] for rate rule [CO_rad/NonDe;XH_s_Rbirad] Euclidian distance = 2.8284271247461903 family: Disproportionation""")
H298 (kcal/mol) = -114.05
S298 (cal/mol*K) = -4.91
G298 (kcal/mol) = -112.58
! Template reaction: Disproportionation ! Estimated using template [CO_rad;XH_Rrad_birad] for rate rule [CO_rad/NonDe;XH_s_Rbirad] ! Euclidian distance = 2.8284271247461903 ! family: Disproportionation CO3t2(74)+CH2O(62)=CHO(34)+CHO3(63) 1.810000e+14 0.000 0.000
273. CO(61) + CH2O3(65) ⇔ CHO(34) + CHO3(63) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.9+5.9+6.2+6.4
Arrhenius(A=(8.7e+12,'cm^3/(mol*s)'), n=0, Ea=(19.874,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [O/H/NonDeO;Y_1centerbirad] Euclidian distance = 0 family: H_Abstraction""")
H298 (kcal/mol) = -50.85
S298 (cal/mol*K) = -1.58
G298 (kcal/mol) = -50.38
! Template reaction: H_Abstraction ! Flux pairs: CH2O3(65), CHO3(63); CO(61), CHO(34); ! Estimated using an average for rate rule [O/H/NonDeO;Y_1centerbirad] ! Euclidian distance = 0 ! family: H_Abstraction CO(61)+CH2O3(65)=CHO(34)+CHO3(63) 8.700000e+12 0.000 4.750
274. CO3t2(74) + CH2O(25) ⇔ CHO(34) + CHO3(63) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.4+2.4+3.4+3.8
Arrhenius(A=(1.81e+11,'cm^3/(mol*s)','*|/',10), n=0, Ea=(54.0573,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using an average for rate rule [CO_pri;CO_rad/NonDe] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: H_Abstraction""")
H298 (kcal/mol) = -36.27
S298 (cal/mol*K) = 1.11
G298 (kcal/mol) = -36.60
! Template reaction: H_Abstraction ! Flux pairs: CH2O(25), CHO(34); CO3t2(74), CHO3(63); ! Estimated using an average for rate rule [CO_pri;CO_rad/NonDe] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: H_Abstraction CO3t2(74)+CH2O(25)=CHO(34)+CHO3(63) 1.810000e+11 0.000 12.920
275. CHO(34) + CHO3(63) ⇔ S(103) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.2+3.4+4.6+5.3
Arrhenius(A=(45607,'m^3/(mol*s)'), n=0.695, Ea=(64.9085,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [R_R;CO_pri_rad] + [Od_CO-NdH;YJ] for rate rule [Od_CO-NdH;CO_pri_rad] Euclidian distance = 3.0 family: R_Addition_MultipleBond""")
H298 (kcal/mol) = 2.24
S298 (cal/mol*K) = -35.43
G298 (kcal/mol) = 12.80
! Template reaction: R_Addition_MultipleBond ! Flux pairs: CHO(34), S(103); CHO3(63), S(103); ! Estimated using average of templates [R_R;CO_pri_rad] + [Od_CO-NdH;YJ] for rate rule [Od_CO-NdH;CO_pri_rad] ! Euclidian distance = 3.0 ! family: R_Addition_MultipleBond CHO(34)+CHO3(63)=S(103) 4.560702e+10 0.695 15.514
276. CHO(34) + CHO3(63) ⇔ S(104) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -4.1+0.8+2.4+3.3
Arrhenius(A=(5.2e+11,'cm^3/(mol*s)'), n=0, Ea=(93.9308,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [CO_O;CO_pri_rad] for rate rule [CO-NdH_O;CO_pri_rad] Euclidian distance = 1.0 family: R_Addition_MultipleBond""")
H298 (kcal/mol) = 21.02
S298 (cal/mol*K) = -29.24
G298 (kcal/mol) = 29.73
! Template reaction: R_Addition_MultipleBond ! Flux pairs: CHO(34), S(104); CHO3(63), S(104); ! Estimated using template [CO_O;CO_pri_rad] for rate rule [CO-NdH_O;CO_pri_rad] ! Euclidian distance = 1.0 ! family: R_Addition_MultipleBond CHO(34)+CHO3(63)=S(104) 5.200000e+11 0.000 22.450
277. CHO(34) + CHO3(63) ⇔ S(105) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.0+6.1+6.1+6.2
Arrhenius(A=(106477,'m^3/(mol*s)'), n=0.348287, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.0108230153501, var=2.70964383578, Tref=1000.0, N=19, correlation='Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R Total Standard Deviation in ln(k): 3.32718707999 Exact match found for rate rule [Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R] Euclidian distance = 0 family: R_Recombination""")
H298 (kcal/mol) = -114.17
S298 (cal/mol*K) = -42.96
G298 (kcal/mol) = -101.36
! Template reaction: R_Recombination ! Flux pairs: CHO3(63), S(105); CHO(34), S(105); ! BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R ! Total Standard Deviation in ln(k): 3.32718707999 ! Exact match found for rate rule [Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R] ! Euclidian distance = 0 ! family: R_Recombination CHO(34)+CHO3(63)=S(105) 1.064770e+11 0.348 0.000
278. S(106) ⇔ CHO3(63) + CHO3(63) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -113.16
S298 (cal/mol*K) = 21.47
G298 (kcal/mol) = -119.56
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(106), CHO3(63); S(106), CHO3(63); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(106)=CHO3(63)+CHO3(63) 5.000000e+12 0.000 0.000
279. S(107) ⇔ CHO3(63) + CHO3(63) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -115.83
S298 (cal/mol*K) = 23.87
G298 (kcal/mol) = -122.94
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(107), CHO3(63); S(107), CHO3(63); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(107)=CHO3(63)+CHO3(63) 5.000000e+12 0.000 0.000
280. S(108) ⇔ CHO3(63) + CHO3(63) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -164.57
S298 (cal/mol*K) = 27.58
G298 (kcal/mol) = -172.79
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(108), CHO3(63); S(108), CHO3(63); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(108)=CHO3(63)+CHO3(63) 5.000000e+12 0.000 0.000
281. CHO3(63) + CHO3(63) ⇔ S(109) 2+2_cycloaddition_CO
T/[K] 500100015002000
log10(k/[mole,m,s]) -41.8-18.7-10.8-6.7
Arrhenius(A=(1.1595e-07,'m^3/(mol*s)'), n=3.416, Ea=(421.837,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [CO;mb_CO] for rate rule [CO_HNd;mb_CO_HNd] Euclidian distance = 1.4142135623730951 family: 2+2_cycloaddition_CO Ea raised from 421.1 to 421.8 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 100.65
S298 (cal/mol*K) = -41.01
G298 (kcal/mol) = 112.87
! Template reaction: 2+2_cycloaddition_CO ! Flux pairs: CHO3(63), S(109); CHO3(63), S(109); ! Estimated using template [CO;mb_CO] for rate rule [CO_HNd;mb_CO_HNd] ! Euclidian distance = 1.4142135623730951 ! family: 2+2_cycloaddition_CO ! Ea raised from 421.1 to 421.8 kJ/mol to match endothermicity of reaction. CHO3(63)+CHO3(63)=S(109) 1.159500e-01 3.416 100.821
282. CHO3(63) + CHO3(63) ⇔ S(110) 2+2_cycloaddition_CO
T/[K] 500100015002000
log10(k/[mole,m,s]) -31.4-13.5-7.3-4.1
Arrhenius(A=(1.1595e-07,'m^3/(mol*s)'), n=3.416, Ea=(322.616,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [CO;doublebond] for rate rule [CO_HNd;mb_OC_HNd] Euclidian distance = 2.23606797749979 family: 2+2_cycloaddition_CO""")
H298 (kcal/mol) = 53.23
S298 (cal/mol*K) = -39.07
G298 (kcal/mol) = 64.87
! Template reaction: 2+2_cycloaddition_CO ! Flux pairs: CHO3(63), S(110); CHO3(63), S(110); ! Estimated using template [CO;doublebond] for rate rule [CO_HNd;mb_OC_HNd] ! Euclidian distance = 2.23606797749979 ! family: 2+2_cycloaddition_CO CHO3(63)+CHO3(63)=S(110) 1.159500e-01 3.416 77.107
283. CO3t2(74) + CH2O3(76) ⇔ CHO3(63) + CHO3(63) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.3+8.3+8.3+8.3
Arrhenius(A=(1.81e+14,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [CO_rad;O_Csrad] for rate rule [CO_rad/NonDe;O_Csrad] Euclidian distance = 2.0 family: Disproportionation""")
H298 (kcal/mol) = -120.82
S298 (cal/mol*K) = -7.87
G298 (kcal/mol) = -118.47
! Template reaction: Disproportionation ! Flux pairs: CO3t2(74), CHO3(63); CH2O3(76), CHO3(63); ! Estimated using template [CO_rad;O_Csrad] for rate rule [CO_rad/NonDe;O_Csrad] ! Euclidian distance = 2.0 ! family: Disproportionation CO3t2(74)+CH2O3(76)=CHO3(63)+CHO3(63) 1.810000e+14 0.000 0.000
284. CO3t2(74) + CH2O3(39) ⇔ CHO3(63) + CHO3(63) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.5+6.6+6.6+6.6
Arrhenius(A=(857400,'m^3/(mol*s)'), n=0.199514, Ea=(-0.41901,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;C/H2/Nd_Rrad] for rate rule [CO_rad/NonDe;C/H2/Nd_Orad] Euclidian distance = 3.1622776601683795 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -129.42
S298 (cal/mol*K) = -4.46
G298 (kcal/mol) = -128.09
! Template reaction: Disproportionation ! Estimated using template [Y_rad;C/H2/Nd_Rrad] for rate rule [CO_rad/NonDe;C/H2/Nd_Orad] ! Euclidian distance = 3.1622776601683795 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation CO3t2(74)+CH2O3(39)=CHO3(63)+CHO3(63) 8.573997e+11 0.200 -0.100
285. CO3t2(74) + CH2O3(65) ⇔ CHO3(63) + CHO3(63) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -15.3-4.8-1.0+1.1
Arrhenius(A=(1.58273e-10,'m^3/(mol*s)'), n=4.66333, Ea=(172.883,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [O/H/NonDeO;CO_rad/NonDe] Euclidian distance = 0 family: H_Abstraction""")
H298 (kcal/mol) = -26.39
S298 (cal/mol*K) = -0.03
G298 (kcal/mol) = -26.38
! Template reaction: H_Abstraction ! Flux pairs: CH2O3(65), CHO3(63); CO3t2(74), CHO3(63); ! Estimated using an average for rate rule [O/H/NonDeO;CO_rad/NonDe] ! Euclidian distance = 0 ! family: H_Abstraction CO3t2(74)+CH2O3(65)=CHO3(63)+CHO3(63) 1.582731e-04 4.663 41.320
286. CHO3(63) + CHO3(63) ⇔ S(111) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -23.3-8.9-3.9-1.3
Arrhenius(A=(3.59907e-05,'m^3/(mol*s)'), n=2.99445, Ea=(257.521,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R_R;OJ-O2s] for rate rule [Od_CO-NdH;OJ-O2s] Euclidian distance = 3.0 family: R_Addition_MultipleBond Ea raised from 256.1 to 257.5 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 61.21
S298 (cal/mol*K) = -32.44
G298 (kcal/mol) = 70.88
! Template reaction: R_Addition_MultipleBond ! Flux pairs: CHO3(63), S(111); CHO3(63), S(111); ! Estimated using template [R_R;OJ-O2s] for rate rule [Od_CO-NdH;OJ-O2s] ! Euclidian distance = 3.0 ! family: R_Addition_MultipleBond ! Ea raised from 256.1 to 257.5 kJ/mol to match endothermicity of reaction. CHO3(63)+CHO3(63)=S(111) 3.599070e+01 2.994 61.549
287. CHO3(63) + CHO3(63) ⇔ S(112) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -7.9-1.9+0.4+1.7
Arrhenius(A=(0.04245,'cm^3/(mol*s)'), n=3.486, Ea=(94.7258,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1600,'K'), comment="""Estimated using an average for rate rule [CO-NdH_O;OJ-O2s] Euclidian distance = 0 family: R_Addition_MultipleBond""")
H298 (kcal/mol) = 16.38
S298 (cal/mol*K) = -30.28
G298 (kcal/mol) = 25.40
! Template reaction: R_Addition_MultipleBond ! Flux pairs: CHO3(63), S(112); CHO3(63), S(112); ! Estimated using an average for rate rule [CO-NdH_O;OJ-O2s] ! Euclidian distance = 0 ! family: R_Addition_MultipleBond CHO3(63)+CHO3(63)=S(112) 4.245000e-02 3.486 22.640
288. CHO3(63) + CHO3(63) ⇔ S(113) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.7+5.8+5.8+5.9
Arrhenius(A=(53238.5,'m^3/(mol*s)'), n=0.348287, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.0108230153501, var=2.70964383578, Tref=1000.0, N=19, correlation='Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R Total Standard Deviation in ln(k): 3.32718707999 Exact match found for rate rule [Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R] Euclidian distance = 0 family: R_Recombination""")
H298 (kcal/mol) = -42.15
S298 (cal/mol*K) = -37.30
G298 (kcal/mol) = -31.04
! Template reaction: R_Recombination ! Flux pairs: CHO3(63), S(113); CHO3(63), S(113); ! BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R ! Total Standard Deviation in ln(k): 3.32718707999 ! Exact match found for rate rule [Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R] ! Euclidian distance = 0 ! family: R_Recombination CHO3(63)+CHO3(63)=S(113) 5.323850e+10 0.348 0.000
289. HO2(7) + CO(61) ⇔ CHO3(75) Birad_R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.7+6.6+7.0+7.3
Arrhenius(A=(15.4803,'m^3/(mol*s)'), n=1.88017, Ea=(5.1666,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [O_rad/NonDe;Birad] Euclidian distance = 0 family: Birad_R_Recombination""")
H298 (kcal/mol) = -150.91
S298 (cal/mol*K) = -44.65
G298 (kcal/mol) = -137.61
! Template reaction: Birad_R_Recombination ! Flux pairs: HO2(7), CHO3(75); CO(61), CHO3(75); ! Estimated using an average for rate rule [O_rad/NonDe;Birad] ! Euclidian distance = 0 ! family: Birad_R_Recombination HO2(7)+CO(61)=CHO3(75) 1.548026e+07 1.880 1.235
290. HO2(7) + CO(33) ⇔ CHO3(75) R_Addition_COm
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.2+0.9+1.1+1.2
Arrhenius(A=(3.41e+07,'cm^3/(mol*s)'), n=0, Ea=(12.552,'kJ/mol'), T0=(1,'K'), Tmin=(250,'K'), Tmax=(2500,'K'), comment="""From training reaction 9 used for COm;O_rad/NonDe Exact match found for rate rule [COm;O_rad/NonDe] Euclidian distance = 0 family: R_Addition_COm""")
H298 (kcal/mol) = -117.54
S298 (cal/mol*K) = -28.09
G298 (kcal/mol) = -109.17
! Template reaction: R_Addition_COm ! Flux pairs: CO(33), CHO3(75); HO2(7), CHO3(75); ! From training reaction 9 used for COm;O_rad/NonDe ! Exact match found for rate rule [COm;O_rad/NonDe] ! Euclidian distance = 0 ! family: R_Addition_COm HO2(7)+CO(33)=CHO3(75) 3.410000e+07 0.000 3.000
292. OH(D)(9) + CO2(115) ⇔ CHO3(75) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.6+7.6+7.6+7.6
Arrhenius(A=(4e+07,'m^3/(mol*s)'), n=1.78837e-07, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.1368631905, Tref=1000.0, N=1, correlation='Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_N-2R->C_N-3R!H->N_2OS->O',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_N-2R->C_N-3R!H->N_2OS->O Total Standard Deviation in ln(k): 11.5401827615 Exact match found for rate rule [Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_N-2R->C_N-3R!H->N_2OS->O] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: R_Recombination""")
H298 (kcal/mol) = -62.31
S298 (cal/mol*K) = -39.57
G298 (kcal/mol) = -50.52
! Template reaction: R_Recombination ! Flux pairs: OH(D)(9), CHO3(75); CO2(115), CHO3(75); ! BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_N-2R->C_N-3R!H->N_2OS->O ! Total Standard Deviation in ln(k): 11.5401827615 ! Exact match found for rate rule [Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_N-2R->C_N-3R!H->N_2OS->O] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: R_Recombination OH(D)(9)+CO2(115)=CHO3(75) 4.000000e+13 0.000 0.000
293. H(6) + CO3t2(74) ⇔ CHO3(75) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.6+5.7+5.2+4.9
Arrhenius(A=(9.10287e+13,'m^3/(mol*s)'), n=-2.74437, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.1368631905, Tref=1000.0, N=1, correlation='Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_Sp-3R!H=2CCNNOO_3R!H->O',), comment="""BM rule fitted to 2 training reactions at node Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_Sp-3R!H=2CCNNOO_3R!H->O Total Standard Deviation in ln(k): 11.5401827615 Exact match found for rate rule [Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_Sp-3R!H=2CCNNOO_3R!H->O] Euclidian distance = 0 family: R_Recombination""")
H298 (kcal/mol) = -123.81
S298 (cal/mol*K) = -28.92
G298 (kcal/mol) = -115.19
! Template reaction: R_Recombination ! Flux pairs: H(6), CHO3(75); CO3t2(74), CHO3(75); ! BM rule fitted to 2 training reactions at node Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_Sp-3R!H=2CCNNOO_3R!H->O ! Total Standard Deviation in ln(k): 11.5401827615 ! Exact match found for rate rule [Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_Sp-3R!H=2CCNNOO_3R!H->O] ! Euclidian distance = 0 ! family: R_Recombination H(6)+CO3t2(74)=CHO3(75) 9.102870e+19 -2.744 0.000
295. CH2O3(117) + CH3(5) ⇔ CHO3(75) + methane(1) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.5+6.8+7.1+7.3
Arrhenius(A=(6.07668,'m^3/(mol*s)'), n=1.92811, Ea=(-4.76984,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;XH_s_Rbirad] for rate rule [C_methyl;XH_s_Rbirad] Euclidian distance = 2.0 family: Disproportionation""")
H298 (kcal/mol) = -128.63
S298 (cal/mol*K) = -5.21
G298 (kcal/mol) = -127.08
! Template reaction: Disproportionation ! Flux pairs: CH3(5), methane(1); CH2O3(117), CHO3(75); ! Estimated using template [Y_rad;XH_s_Rbirad] for rate rule [C_methyl;XH_s_Rbirad] ! Euclidian distance = 2.0 ! family: Disproportionation CH2O3(117)+CH3(5)=CHO3(75)+methane(1) 6.076685e+06 1.928 -1.140
296. CH2O3(65) + CH3(5) ⇔ CHO3(75) + methane(1) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.6+4.8+6.0+6.9
Arrhenius(A=(3.5e-08,'cm^3/(mol*s)'), n=6.21, Ea=(6.81574,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [CO/H/NonDe;C_methyl] Euclidian distance = 0 family: H_Abstraction""")
H298 (kcal/mol) = -5.57
S298 (cal/mol*K) = -2.93
G298 (kcal/mol) = -4.70
! Template reaction: H_Abstraction ! Flux pairs: CH2O3(65), CHO3(75); CH3(5), methane(1); ! Estimated using an average for rate rule [CO/H/NonDe;C_methyl] ! Euclidian distance = 0 ! family: H_Abstraction CH2O3(65)+CH3(5)=CHO3(75)+methane(1) 3.500000e-08 6.210 1.629
297. HO2(7) + CO3t2(74) ⇔ oxygen(2) + CHO3(75) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.7+5.0+4.7+4.6
Arrhenius(A=(1.75e+10,'cm^3/(mol*s)'), n=0, Ea=(-13.7026,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""From training reaction 404 used for Orad_O_H;O_rad/NonDeO Exact match found for rate rule [Orad_O_H;O_rad/NonDeO] Euclidian distance = 0 family: H_Abstraction""")
H298 (kcal/mol) = -72.14
S298 (cal/mol*K) = -7.22
G298 (kcal/mol) = -69.99
! Template reaction: H_Abstraction ! Flux pairs: HO2(7), oxygen(2); CO3t2(74), CHO3(75); ! From training reaction 404 used for Orad_O_H;O_rad/NonDeO ! Exact match found for rate rule [Orad_O_H;O_rad/NonDeO] ! Euclidian distance = 0 ! family: H_Abstraction HO2(7)+CO3t2(74)=oxygen(2)+CHO3(75) 1.750000e+10 0.000 -3.275
298. oxygen(2) + CHO3(75) ⇔ CHO5(118) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+7.0+7.0+7.0
Arrhenius(A=(9.30552e+06,'m^3/(mol*s)'), n=-1.19345e-07, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=1.53321347418e-07, var=0.780952341849, Tref=1000.0, N=5, correlation='Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-2R-R',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-2R-R Total Standard Deviation in ln(k): 1.77161500365 Exact match found for rate rule [Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-2R-R] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: R_Recombination""")
H298 (kcal/mol) = -57.06
S298 (cal/mol*K) = -35.07
G298 (kcal/mol) = -46.61
! Template reaction: R_Recombination ! Flux pairs: CHO3(75), CHO5(118); oxygen(2), CHO5(118); ! BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-2R-R ! Total Standard Deviation in ln(k): 1.77161500365 ! Exact match found for rate rule [Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-2R-R] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: R_Recombination oxygen(2)+CHO3(75)=CHO5(118) 9.305520e+12 -0.000 0.000
299. CH2(T)(8) + CH2O3(117) ⇔ CHO3(75) + CH3(5) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+7.2+7.4+7.6
Arrhenius(A=(330,'m^3/(mol*s)'), n=1.5, Ea=(-3.72376,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_1centerbirad;XH_s_Rbirad] for rate rule [CH2_triplet;XH_s_Rbirad] Euclidian distance = 1.0 family: Disproportionation""")
H298 (kcal/mol) = -134.59
S298 (cal/mol*K) = -3.58
G298 (kcal/mol) = -133.53
! Template reaction: Disproportionation ! Flux pairs: CH2(T)(8), CH3(5); CH2O3(117), CHO3(75); ! Estimated using template [Y_1centerbirad;XH_s_Rbirad] for rate rule [CH2_triplet;XH_s_Rbirad] ! Euclidian distance = 1.0 ! family: Disproportionation CH2(T)(8)+CH2O3(117)=CHO3(75)+CH3(5) 3.300000e+08 1.500 -0.890
300. CH2(T)(8) + CH2O3(65) ⇔ CHO3(75) + CH3(5) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.0+6.4+6.5+6.6
Arrhenius(A=(5.8e+06,'m^3/(mol*s)'), n=0, Ea=(7.56467,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [CO/H/NonDe;Y_1centerbirad] for rate rule [CO/H/NonDe;CH2_triplet] Euclidian distance = 1.0 family: H_Abstraction""")
H298 (kcal/mol) = -11.53
S298 (cal/mol*K) = -1.29
G298 (kcal/mol) = -11.15
! Template reaction: H_Abstraction ! Flux pairs: CH2O3(65), CHO3(75); CH2(T)(8), CH3(5); ! Estimated using template [CO/H/NonDe;Y_1centerbirad] for rate rule [CO/H/NonDe;CH2_triplet] ! Euclidian distance = 1.0 ! family: H_Abstraction CH2(T)(8)+CH2O3(65)=CHO3(75)+CH3(5) 5.800000e+12 0.000 1.808
301. CO3t2(74) + methane(1) ⇔ CHO3(75) + CH3(5) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -3.8+1.6+3.6+4.6
Arrhenius(A=(47000,'cm^3/(mol*s)'), n=2.5, Ea=(87.864,'kJ/mol'), T0=(1,'K'), comment="""From training reaction 189 used for C_methane;O_rad/NonDeO Exact match found for rate rule [C_methane;O_rad/NonDeO] Euclidian distance = 0 Multiplied by reaction path degeneracy 4.0 family: H_Abstraction""")
H298 (kcal/mol) = -19.00
S298 (cal/mol*K) = 0.40
G298 (kcal/mol) = -19.12
! Template reaction: H_Abstraction ! Flux pairs: methane(1), CH3(5); CO3t2(74), CHO3(75); ! From training reaction 189 used for C_methane;O_rad/NonDeO ! Exact match found for rate rule [C_methane;O_rad/NonDeO] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 4.0 ! family: H_Abstraction CO3t2(74)+methane(1)=CHO3(75)+CH3(5) 4.700000e+04 2.500 21.000
302. CHO3(75) + CH3(5) ⇔ S(119) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.9+6.8+6.7+6.6
Arrhenius(A=(2.13947e+08,'m^3/(mol*s)'), n=-0.514474, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.000121059371351, var=1.09982367998, Tref=1000.0, N=21, correlation='Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-2R-R',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-2R-R Total Standard Deviation in ln(k): 2.10271953737 Exact match found for rate rule [Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-2R-R] Euclidian distance = 0 family: R_Recombination""")
H298 (kcal/mol) = -94.72
S298 (cal/mol*K) = -36.39
G298 (kcal/mol) = -83.87
! Template reaction: R_Recombination ! Flux pairs: CHO3(75), S(119); CH3(5), S(119); ! BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-2R-R ! Total Standard Deviation in ln(k): 2.10271953737 ! Exact match found for rate rule [Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-2R-R] ! Euclidian distance = 0 ! family: R_Recombination CHO3(75)+CH3(5)=S(119) 2.139470e+14 -0.514 0.000
303. oxygen(2) + CH2O3(117) ⇔ HO2(7) + CHO3(75) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.0+6.2+6.3+6.4
Arrhenius(A=(2967.41,'m^3/(mol*s)'), n=0.856657, Ea=(-2.08963,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Y_rad_birad_trirad_quadrad;XH_s_Rbirad] + [O2b;XH_Rrad_birad] for rate rule [O2b;XH_s_Rbirad] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -75.50
S298 (cal/mol*K) = 2.41
G298 (kcal/mol) = -76.22
! Template reaction: Disproportionation ! Flux pairs: oxygen(2), HO2(7); CH2O3(117), CHO3(75); ! Estimated using average of templates [Y_rad_birad_trirad_quadrad;XH_s_Rbirad] + [O2b;XH_Rrad_birad] for rate rule [O2b;XH_s_Rbirad] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation oxygen(2)+CH2O3(117)=HO2(7)+CHO3(75) 2.967410e+09 0.857 -0.499
304. HO2(7) + CHO3(75) ⇔ oxygen(2) + CH2O3(65) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -11.6-2.9+0.2+1.8
Arrhenius(A=(0.027594,'m^3/(mol*s)'), n=2.25396, Ea=(154.797,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [X_H;CO_rad/NonDe] for rate rule [Orad_O_H;CO_rad/NonDe] Euclidian distance = 2.0 family: H_Abstraction""")
H298 (kcal/mol) = -47.56
S298 (cal/mol*K) = -4.69
G298 (kcal/mol) = -46.16
! Template reaction: H_Abstraction ! Flux pairs: CHO3(75), CH2O3(65); HO2(7), oxygen(2); ! Estimated using template [X_H;CO_rad/NonDe] for rate rule [Orad_O_H;CO_rad/NonDe] ! Euclidian distance = 2.0 ! family: H_Abstraction HO2(7)+CHO3(75)=oxygen(2)+CH2O3(65) 2.759401e+04 2.254 36.997
305. HO2(7) + CHO3(75) ⇔ OO(11) + CO3t2(74) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -11.5-2.3+0.9+2.6
Arrhenius(A=(41000,'cm^3/(mol*s)'), n=2.5, Ea=(161.846,'kJ/mol'), T0=(1,'K'), comment="""From training reaction 208 used for O/H/NonDeO;O_rad/NonDeO Exact match found for rate rule [O/H/NonDeO;O_rad/NonDeO] Euclidian distance = 0 family: H_Abstraction""")
H298 (kcal/mol) = 38.68
S298 (cal/mol*K) = 2.42
G298 (kcal/mol) = 37.96
! Template reaction: H_Abstraction ! Flux pairs: HO2(7), OO(11); CHO3(75), CO3t2(74); ! From training reaction 208 used for O/H/NonDeO;O_rad/NonDeO ! Exact match found for rate rule [O/H/NonDeO;O_rad/NonDeO] ! Euclidian distance = 0 ! family: H_Abstraction HO2(7)+CHO3(75)=OO(11)+CO3t2(74) 4.100000e+04 2.500 38.682
306. HO2(7) + CHO3(75) ⇔ CH2O5(120) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.7+6.7+6.7+6.7
Arrhenius(A=(4.65276e+06,'m^3/(mol*s)'), n=-1.19345e-07, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=1.53321347418e-07, var=0.780952341849, Tref=1000.0, N=5, correlation='Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-2R-R',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-2R-R Total Standard Deviation in ln(k): 1.77161500365 Exact match found for rate rule [Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-2R-R] Euclidian distance = 0 family: R_Recombination""")
H298 (kcal/mol) = -103.71
S298 (cal/mol*K) = -42.38
G298 (kcal/mol) = -91.08
! Template reaction: R_Recombination ! Flux pairs: CHO3(75), CH2O5(120); HO2(7), CH2O5(120); ! BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-2R-R ! Total Standard Deviation in ln(k): 1.77161500365 ! Exact match found for rate rule [Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-2R-R] ! Euclidian distance = 0 ! family: R_Recombination HO2(7)+CHO3(75)=CH2O5(120) 4.652760e+12 -0.000 0.000
307. CH2O2(18) + CH2O3(117) ⇔ CHO3(75) + CH3O2(12) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.1+6.1+6.1+6.1
Arrhenius(A=(1.12785e+06,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C_rad/H2/O;XH_Rrad_birad] for rate rule [C_rad/H2/O;XH_s_Rbirad] Euclidian distance = 2.0 family: Disproportionation""")
H298 (kcal/mol) = -122.73
S298 (cal/mol*K) = -2.60
G298 (kcal/mol) = -121.96
! Template reaction: Disproportionation ! Flux pairs: CH2O2(18), CH3O2(12); CH2O3(117), CHO3(75); ! Estimated using template [C_rad/H2/O;XH_Rrad_birad] for rate rule [C_rad/H2/O;XH_s_Rbirad] ! Euclidian distance = 2.0 ! family: Disproportionation CH2O2(18)+CH2O3(117)=CHO3(75)+CH3O2(12) 1.127852e+12 0.000 0.000
308. CHO3(75) + CH3O2(12) ⇔ CH2O2(18) + CH2O3(65) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -12.6-2.8+0.7+2.5
Arrhenius(A=(0.00906,'m^3/(mol*s)'), n=2.75, Ea=(172.52,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C_pri;CO_rad/NonDe] for rate rule [C/H3/O;CO_rad/NonDe] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 3.0 family: H_Abstraction""")
H298 (kcal/mol) = -0.33
S298 (cal/mol*K) = 0.31
G298 (kcal/mol) = -0.42
! Template reaction: H_Abstraction ! Flux pairs: CHO3(75), CH2O3(65); CH3O2(12), CH2O2(18); ! Estimated using template [C_pri;CO_rad/NonDe] for rate rule [C/H3/O;CO_rad/NonDe] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 3.0 ! family: H_Abstraction CHO3(75)+CH3O2(12)=CH2O2(18)+CH2O3(65) 9.060000e+03 2.750 41.233
309. CO3t2(74) + COO(15) ⇔ CHO3(75) + CH3O2(12) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.9+3.9+5.1+5.8
Arrhenius(A=(41000,'cm^3/(mol*s)'), n=2.5, Ea=(42.7019,'kJ/mol'), T0=(1,'K'), comment="""From training reaction 208 used for O/H/NonDeO;O_rad/NonDeO Exact match found for rate rule [O/H/NonDeO;O_rad/NonDeO] Euclidian distance = 0 family: H_Abstraction""")
H298 (kcal/mol) = -35.61
S298 (cal/mol*K) = -1.28
G298 (kcal/mol) = -35.23
! Template reaction: H_Abstraction ! Flux pairs: COO(15), CH3O2(12); CO3t2(74), CHO3(75); ! From training reaction 208 used for O/H/NonDeO;O_rad/NonDeO ! Exact match found for rate rule [O/H/NonDeO;O_rad/NonDeO] ! Euclidian distance = 0 ! family: H_Abstraction CO3t2(74)+COO(15)=CHO3(75)+CH3O2(12) 4.100000e+04 2.500 10.206
310. CHO3(75) + CH3O2(12) ⇔ S(121) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.7+6.7+6.7+6.7
Arrhenius(A=(4.65276e+06,'m^3/(mol*s)'), n=-1.19345e-07, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=1.53321347418e-07, var=0.780952341849, Tref=1000.0, N=5, correlation='Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-2R-R',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-2R-R Total Standard Deviation in ln(k): 1.77161500365 Exact match found for rate rule [Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-2R-R] Euclidian distance = 0 family: R_Recombination""")
H298 (kcal/mol) = -106.78
S298 (cal/mol*K) = -42.14
G298 (kcal/mol) = -94.23
! Template reaction: R_Recombination ! Flux pairs: CHO3(75), S(121); CH3O2(12), S(121); ! BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-2R-R ! Total Standard Deviation in ln(k): 1.77161500365 ! Exact match found for rate rule [Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-2R-R] ! Euclidian distance = 0 ! family: R_Recombination CHO3(75)+CH3O2(12)=S(121) 4.652760e+12 -0.000 0.000
311. H(6) + CHO3(75) ⇔ H2(4) + CO3t2(74) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -3.8+0.4+1.9+2.6
Arrhenius(A=(5.4e+10,'cm^3/(mol*s)'), n=0, Ea=(82.0325,'kJ/mol'), T0=(1,'K'), comment="""From training reaction 203 used for O/H/NonDeO;H_rad Exact match found for rate rule [O/H/NonDeO;H_rad] Euclidian distance = 0 family: H_Abstraction""")
H298 (kcal/mol) = 19.61
S298 (cal/mol*K) = 5.32
G298 (kcal/mol) = 18.02
! Template reaction: H_Abstraction ! Flux pairs: H(6), H2(4); CHO3(75), CO3t2(74); ! From training reaction 203 used for O/H/NonDeO;H_rad ! Exact match found for rate rule [O/H/NonDeO;H_rad] ! Euclidian distance = 0 ! family: H_Abstraction H(6)+CHO3(75)=H2(4)+CO3t2(74) 5.400000e+10 0.000 19.606
312. H(6) + CHO3(75) ⇔ CH2O3(65) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.6+5.7+5.2+4.9
Arrhenius(A=(9.10287e+13,'m^3/(mol*s)'), n=-2.74437, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.1368631905, Tref=1000.0, N=1, correlation='Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_Sp-3R!H=2CCNNOO_3R!H->O',), comment="""BM rule fitted to 2 training reactions at node Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_Sp-3R!H=2CCNNOO_3R!H->O Total Standard Deviation in ln(k): 11.5401827615 Exact match found for rate rule [Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_Sp-3R!H=2CCNNOO_3R!H->O] Euclidian distance = 0 family: R_Recombination""")
H298 (kcal/mol) = -99.24
S298 (cal/mol*K) = -26.39
G298 (kcal/mol) = -91.37
! Template reaction: R_Recombination ! Flux pairs: CHO3(75), CH2O3(65); H(6), CH2O3(65); ! BM rule fitted to 2 training reactions at node Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_Sp-3R!H=2CCNNOO_3R!H->O ! Total Standard Deviation in ln(k): 11.5401827615 ! Exact match found for rate rule [Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_Sp-3R!H=2CCNNOO_3R!H->O] ! Euclidian distance = 0 ! family: R_Recombination H(6)+CHO3(75)=CH2O3(65) 9.102870e+19 -2.744 0.000
313. O(T)(10) + CH2O3(117) ⇔ OH(D)(9) + CHO3(75) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+7.2+7.4+7.6
Arrhenius(A=(3.3e+08,'cm^3/(mol*s)'), n=1.5, Ea=(-3.72376,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using an average for rate rule [O_atom_triplet;XH_s_Rbirad] Euclidian distance = 0 family: Disproportionation""")
H298 (kcal/mol) = -126.63
S298 (cal/mol*K) = 2.16
G298 (kcal/mol) = -127.27
! Template reaction: Disproportionation ! Flux pairs: O(T)(10), OH(D)(9); CH2O3(117), CHO3(75); ! Estimated using an average for rate rule [O_atom_triplet;XH_s_Rbirad] ! Euclidian distance = 0 ! family: Disproportionation O(T)(10)+CH2O3(117)=OH(D)(9)+CHO3(75) 3.300000e+08 1.500 -0.890
314. O(T)(10) + CH2O3(65) ⇔ OH(D)(9) + CHO3(75) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.0+6.4+6.5+6.6
Arrhenius(A=(5.8e+12,'cm^3/(mol*s)'), n=0, Ea=(7.56467,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [CO/H/NonDe;O_atom_triplet] Euclidian distance = 0 family: H_Abstraction""")
H298 (kcal/mol) = -3.57
S298 (cal/mol*K) = 4.44
G298 (kcal/mol) = -4.90
! Template reaction: H_Abstraction ! Flux pairs: CH2O3(65), CHO3(75); O(T)(10), OH(D)(9); ! Estimated using an average for rate rule [CO/H/NonDe;O_atom_triplet] ! Euclidian distance = 0 ! family: H_Abstraction O(T)(10)+CH2O3(65)=OH(D)(9)+CHO3(75) 5.800000e+12 0.000 1.808
315. OH(D)(9) + CHO3(75) ⇔ H2O(35) + CO3t2(74) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.9+5.0+5.3+5.5
Arrhenius(A=(1.1e+12,'cm^3/(mol*s)'), n=0, Ea=(20.229,'kJ/mol'), T0=(1,'K'), comment="""From training reaction 206 used for O/H/NonDeO;O_pri_rad Exact match found for rate rule [O/H/NonDeO;O_pri_rad] Euclidian distance = 0 family: H_Abstraction Ea raised from -1.8 to -1.8 kJ/mol. Ea raised from -1.8 to 20.2 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 5.05
S298 (cal/mol*K) = 2.63
G298 (kcal/mol) = 4.27
! Template reaction: H_Abstraction ! Flux pairs: OH(D)(9), H2O(35); CHO3(75), CO3t2(74); ! From training reaction 206 used for O/H/NonDeO;O_pri_rad ! Exact match found for rate rule [O/H/NonDeO;O_pri_rad] ! Euclidian distance = 0 ! family: H_Abstraction ! Ea raised from -1.8 to -1.8 kJ/mol. ! Ea raised from -1.8 to 20.2 kJ/mol to match endothermicity of reaction. OH(D)(9)+CHO3(75)=H2O(35)+CO3t2(74) 1.100000e+12 0.000 4.835
316. OH(D)(9) + CHO3(75) ⇔ CH2O4(122) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.9+7.9+7.9+7.9
Arrhenius(A=(7.7e+07,'m^3/(mol*s)'), n=4.95181e-08, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.1368631905, Tref=1000.0, N=1, correlation='Root_N-1R->H_N-1CNOS->N_1COS->O_2R->C_Ext-2C-R',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_1COS->O_2R->C_Ext-2C-R Total Standard Deviation in ln(k): 11.5401827615 Exact match found for rate rule [Root_N-1R->H_N-1CNOS->N_1COS->O_2R->C_Ext-2C-R] Euclidian distance = 0 family: R_Recombination""")
H298 (kcal/mol) = -112.11
S298 (cal/mol*K) = -37.21
G298 (kcal/mol) = -101.03
! Template reaction: R_Recombination ! Flux pairs: CHO3(75), CH2O4(122); OH(D)(9), CH2O4(122); ! BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_1COS->O_2R->C_Ext-2C-R ! Total Standard Deviation in ln(k): 11.5401827615 ! Exact match found for rate rule [Root_N-1R->H_N-1CNOS->N_1COS->O_2R->C_Ext-2C-R] ! Euclidian distance = 0 ! family: R_Recombination OH(D)(9)+CHO3(75)=CH2O4(122) 7.700000e+13 0.000 0.000
317. CHO(34) + CH2O3(117) ⇔ CHO3(75) + CH2O(25) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.4+7.5+7.7+7.8
Arrhenius(A=(33164.4,'m^3/(mol*s)'), n=0.964053, Ea=(-2.38492,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Y_rad;XH_s_Rbirad] + [CO_pri_rad;XH_Rrad_birad] for rate rule [CO_pri_rad;XH_s_Rbirad] Euclidian distance = 2.0 family: Disproportionation""")
H298 (kcal/mol) = -112.27
S298 (cal/mol*K) = -4.68
G298 (kcal/mol) = -110.88
! Template reaction: Disproportionation ! Flux pairs: CHO(34), CHO3(75); CH2O3(117), CH2O(25); ! Estimated using average of templates [Y_rad;XH_s_Rbirad] + [CO_pri_rad;XH_Rrad_birad] for rate rule [CO_pri_rad;XH_s_Rbirad] ! Euclidian distance = 2.0 ! family: Disproportionation CHO(34)+CH2O3(117)=CHO3(75)+CH2O(25) 3.316444e+10 0.964 -0.570
318. CO3t2(74) + CH3O(36) ⇔ CHO3(75) + CH2O(25) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+7.1+7.1+7.1
Arrhenius(A=(1.21e+13,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 67 used for O_rad/NonDeO;O_Csrad Exact match found for rate rule [O_rad/NonDeO;O_Csrad] Euclidian distance = 0 family: Disproportionation""")
H298 (kcal/mol) = -92.33
S298 (cal/mol*K) = -8.25
G298 (kcal/mol) = -89.87
! Template reaction: Disproportionation ! From training reaction 67 used for O_rad/NonDeO;O_Csrad ! Exact match found for rate rule [O_rad/NonDeO;O_Csrad] ! Euclidian distance = 0 ! family: Disproportionation CO3t2(74)+CH3O(36)=CHO3(75)+CH2O(25) 1.210000e+13 0.000 0.000
319. CO3t2(74) + CH3O(17) ⇔ CHO3(75) + CH2O(25) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+7.4+7.7+7.9
Arrhenius(A=(12.4768,'m^3/(mol*s)'), n=2.0175, Ea=(-5.0208,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O_rad/NonDeO;XH_s_Rrad] for rate rule [O_rad/NonDeO;Cmethyl_Orad] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 3.0 family: Disproportionation""")
H298 (kcal/mol) = -100.09
S298 (cal/mol*K) = -7.86
G298 (kcal/mol) = -97.75
! Template reaction: Disproportionation ! Estimated using template [O_rad/NonDeO;XH_s_Rrad] for rate rule [O_rad/NonDeO;Cmethyl_Orad] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 3.0 ! family: Disproportionation CO3t2(74)+CH3O(17)=CHO3(75)+CH2O(25) 1.247681e+07 2.018 -1.200
320. CHO3(75) + CH2O(25) ⇔ CHO(34) + CH2O3(65) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.4+2.4+3.4+3.8
Arrhenius(A=(1.81e+11,'cm^3/(mol*s)','*|/',10), n=0, Ea=(54.0573,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using an average for rate rule [CO_pri;CO_rad/NonDe] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: H_Abstraction""")
H298 (kcal/mol) = -10.79
S298 (cal/mol*K) = 2.40
G298 (kcal/mol) = -11.50
! Template reaction: H_Abstraction ! Flux pairs: CHO3(75), CH2O3(65); CH2O(25), CHO(34); ! Estimated using an average for rate rule [CO_pri;CO_rad/NonDe] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: H_Abstraction CHO3(75)+CH2O(25)=CHO(34)+CH2O3(65) 1.810000e+11 0.000 12.920
321. CHO3(75) + CH2O(25) ⇔ S(123) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -4.1+0.8+2.4+3.3
Arrhenius(A=(520000,'m^3/(mol*s)'), n=0, Ea=(93.9308,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R_R;CO_rad] for rate rule [Od_CO-HH;CO_rad/NonDe] Euclidian distance = 3.605551275463989 family: R_Addition_MultipleBond""")
H298 (kcal/mol) = -23.90
S298 (cal/mol*K) = -35.76
G298 (kcal/mol) = -13.24
! Template reaction: R_Addition_MultipleBond ! Flux pairs: CHO3(75), S(123); CH2O(25), S(123); ! Estimated using template [R_R;CO_rad] for rate rule [Od_CO-HH;CO_rad/NonDe] ! Euclidian distance = 3.605551275463989 ! family: R_Addition_MultipleBond CHO3(75)+CH2O(25)=S(123) 5.200000e+11 0.000 22.450
322. CHO3(75) + CH2O(25) ⇔ S(124) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -4.1+0.8+2.4+3.3
Arrhenius(A=(5.2e+11,'cm^3/(mol*s)'), n=0, Ea=(93.9308,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [CO-HH_O;CO_rad] for rate rule [CO-HH_O;CO_rad/NonDe] Euclidian distance = 2.0 family: R_Addition_MultipleBond""")
H298 (kcal/mol) = -9.76
S298 (cal/mol*K) = -32.41
G298 (kcal/mol) = -0.10
! Template reaction: R_Addition_MultipleBond ! Flux pairs: CHO3(75), S(124); CH2O(25), S(124); ! Estimated using template [CO-HH_O;CO_rad] for rate rule [CO-HH_O;CO_rad/NonDe] ! Euclidian distance = 2.0 ! family: R_Addition_MultipleBond CHO3(75)+CH2O(25)=S(124) 5.200000e+11 0.000 22.450
323. OH(D)(9) + CH2O3(117) ⇔ H2O(35) + CHO3(75) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.3+6.6+6.9+7.1
Arrhenius(A=(2.4e+06,'cm^3/(mol*s)'), n=2, Ea=(-4.97896,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using an average for rate rule [O_pri_rad;XH_s_Rbirad] Euclidian distance = 0 family: Disproportionation""")
H298 (kcal/mol) = -142.59
S298 (cal/mol*K) = -2.18
G298 (kcal/mol) = -141.94
! Template reaction: Disproportionation ! Flux pairs: OH(D)(9), H2O(35); CH2O3(117), CHO3(75); ! Estimated using an average for rate rule [O_pri_rad;XH_s_Rbirad] ! Euclidian distance = 0 ! family: Disproportionation OH(D)(9)+CH2O3(117)=H2O(35)+CHO3(75) 2.400000e+06 2.000 -1.190
324. OH(D)(9) + CH2O3(65) ⇔ H2O(35) + CHO3(75) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+6.6+6.6+6.5
Arrhenius(A=(2.8e+12,'cm^3/(mol*s)'), n=0, Ea=(-2.96646,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [CO/H/NonDe;O_pri_rad] Euclidian distance = 0 family: H_Abstraction""")
H298 (kcal/mol) = -19.53
S298 (cal/mol*K) = 0.10
G298 (kcal/mol) = -19.56
! Template reaction: H_Abstraction ! Flux pairs: CH2O3(65), CHO3(75); OH(D)(9), H2O(35); ! Estimated using an average for rate rule [CO/H/NonDe;O_pri_rad] ! Euclidian distance = 0 ! family: H_Abstraction OH(D)(9)+CH2O3(65)=H2O(35)+CHO3(75) 2.800000e+12 0.000 -0.709
325. CH2O3(117) + C2H5(58) ⇔ CHO3(75) + CC(14) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.6+5.9+6.0+6.0
Arrhenius(A=(2.30677e+06,'m^3/(mol*s)'), n=-0.07, Ea=(5.0208,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C_rad/H2/Cs;XH_Rrad_birad] for rate rule [C_rad/H2/Cs;XH_s_Rbirad] Euclidian distance = 2.0 family: Disproportionation""")
H298 (kcal/mol) = -124.92
S298 (cal/mol*K) = -8.10
G298 (kcal/mol) = -122.51
! Template reaction: Disproportionation ! Flux pairs: C2H5(58), CC(14); CH2O3(117), CHO3(75); ! Estimated using template [C_rad/H2/Cs;XH_Rrad_birad] for rate rule [C_rad/H2/Cs;XH_s_Rbirad] ! Euclidian distance = 2.0 ! family: Disproportionation CH2O3(117)+C2H5(58)=CHO3(75)+CC(14) 2.306766e+12 -0.070 1.200
326. CH2O3(65) + C2H5(58) ⇔ CHO3(75) + CC(14) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.4+4.3+5.0+5.4
Arrhenius(A=(32.3265,'m^3/(mol*s)'), n=1.405, Ea=(27.3424,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [CO_H;C_rad/H2/Cs\H3] + [CO/H/NonDe;C_pri_rad] for rate rule [CO/H/NonDe;C_rad/H2/Cs\H3] Euclidian distance = 2.0 family: H_Abstraction""")
H298 (kcal/mol) = -1.86
S298 (cal/mol*K) = -5.82
G298 (kcal/mol) = -0.13
! Template reaction: H_Abstraction ! Flux pairs: CH2O3(65), CHO3(75); C2H5(58), CC(14); ! Estimated using average of templates [CO_H;C_rad/H2/Cs\H3] + [CO/H/NonDe;C_pri_rad] for rate rule [CO/H/NonDe;C_rad/H2/Cs\H3] ! Euclidian distance = 2.0 ! family: H_Abstraction CH2O3(65)+C2H5(58)=CHO3(75)+CC(14) 3.232646e+07 1.405 6.535
328. O(T)(10) + CHO3(75) ⇔ OH(D)(9) + CO3t2(74) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.2+2.3+3.9+4.6
Arrhenius(A=(8.7e+12,'cm^3/(mol*s)'), n=0, Ea=(87.8859,'kJ/mol'), T0=(1,'K'), comment="""From training reaction 205 used for O/H/NonDeO;O_atom_triplet Exact match found for rate rule [O/H/NonDeO;O_atom_triplet] Euclidian distance = 0 family: H_Abstraction""")
H298 (kcal/mol) = 21.01
S298 (cal/mol*K) = 6.97
G298 (kcal/mol) = 18.93
! Template reaction: H_Abstraction ! Flux pairs: O(T)(10), OH(D)(9); CHO3(75), CO3t2(74); ! From training reaction 205 used for O/H/NonDeO;O_atom_triplet ! Exact match found for rate rule [O/H/NonDeO;O_atom_triplet] ! Euclidian distance = 0 ! family: H_Abstraction O(T)(10)+CHO3(75)=OH(D)(9)+CO3t2(74) 8.700000e+12 0.000 21.005
329. HO2(7) + CH2O3(117) ⇔ OO(11) + CHO3(75) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.9+7.2+7.5
Arrhenius(A=(29000,'cm^3/(mol*s)'), n=2.69, Ea=(-6.6944,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using an average for rate rule [O_rad/NonDeO;XH_s_Rbirad] Euclidian distance = 0 family: Disproportionation""")
H298 (kcal/mol) = -108.95
S298 (cal/mol*K) = -2.39
G298 (kcal/mol) = -108.24
! Template reaction: Disproportionation ! Flux pairs: HO2(7), OO(11); CH2O3(117), CHO3(75); ! Estimated using an average for rate rule [O_rad/NonDeO;XH_s_Rbirad] ! Euclidian distance = 0 ! family: Disproportionation HO2(7)+CH2O3(117)=OO(11)+CHO3(75) 2.900000e+04 2.690 -1.600
330. OO(11) + CHO3(75) ⇔ HO2(7) + CH2O3(65) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -14.5-4.4-0.6+1.4
Arrhenius(A=(8.66e-06,'cm^3/(mol*s)'), n=5.09, Ea=(164.32,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [H2O2;CO_rad/NonDe] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: H_Abstraction""")
H298 (kcal/mol) = -14.11
S298 (cal/mol*K) = 0.11
G298 (kcal/mol) = -14.14
! Template reaction: H_Abstraction ! Flux pairs: CHO3(75), CH2O3(65); OO(11), HO2(7); ! Estimated using an average for rate rule [H2O2;CO_rad/NonDe] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: H_Abstraction OO(11)+CHO3(75)=HO2(7)+CH2O3(65) 8.660000e-06 5.090 39.273
331. CHO(34) + CHO3(75) ⇔ CO(33) + CH2O3(65) CO_Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.1+3.6+4.8+5.4
Arrhenius(A=(1.8e+13,'cm^3/(mol*s)','+|-',9e+12), n=0, Ea=(70.0805,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [CO_rad;HCO] for rate rule [CO_rad/NonDe;HCO] Euclidian distance = 2.0 family: CO_Disproportionation Ea raised from 0.0 to 70.1 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 16.57
S298 (cal/mol*K) = -13.73
G298 (kcal/mol) = 20.67
! Template reaction: CO_Disproportionation ! Flux pairs: CHO(34), CO(33); CHO3(75), CH2O3(65); ! Estimated using template [CO_rad;HCO] for rate rule [CO_rad/NonDe;HCO] ! Euclidian distance = 2.0 ! family: CO_Disproportionation ! Ea raised from 0.0 to 70.1 kJ/mol to match endothermicity of reaction. CHO(34)+CHO3(75)=CO(33)+CH2O3(65) 1.800000e+13 0.000 16.750
332. CO(61) + CH2O3(117) ⇔ CHO(34) + CHO3(75) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+7.2+7.4+7.6
Arrhenius(A=(330,'m^3/(mol*s)'), n=1.5, Ea=(-3.72376,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_1centerbirad;XH_s_Rbirad] for rate rule [CO_birad_triplet;XH_s_Rbirad] Euclidian distance = 1.0 family: Disproportionation""")
H298 (kcal/mol) = -173.01
S298 (cal/mol*K) = -5.11
G298 (kcal/mol) = -171.48
! Template reaction: Disproportionation ! Flux pairs: CO(61), CHO3(75); CH2O3(117), CHO(34); ! Estimated using template [Y_1centerbirad;XH_s_Rbirad] for rate rule [CO_birad_triplet;XH_s_Rbirad] ! Euclidian distance = 1.0 ! family: Disproportionation CO(61)+CH2O3(117)=CHO(34)+CHO3(75) 3.300000e+08 1.500 -0.890
333. CO3t2(74) + CH2O(62) ⇔ CHO(34) + CHO3(75) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.9+7.2+7.5
Arrhenius(A=(29000,'cm^3/(mol*s)'), n=2.69, Ea=(-6.6944,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using an average for rate rule [O_rad/NonDeO;XH_s_Rbirad] Euclidian distance = 0 family: Disproportionation""")
H298 (kcal/mol) = -113.14
S298 (cal/mol*K) = -6.16
G298 (kcal/mol) = -111.31
! Template reaction: Disproportionation ! Estimated using an average for rate rule [O_rad/NonDeO;XH_s_Rbirad] ! Euclidian distance = 0 ! family: Disproportionation CO3t2(74)+CH2O(62)=CHO(34)+CHO3(75) 2.900000e+04 2.690 -1.600
334. CO(61) + CH2O3(65) ⇔ CHO(34) + CHO3(75) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.0+6.4+6.5+6.6
Arrhenius(A=(5.8e+06,'m^3/(mol*s)'), n=0, Ea=(7.56467,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [CO/H/NonDe;Y_1centerbirad] Euclidian distance = 0 family: H_Abstraction""")
H298 (kcal/mol) = -49.95
S298 (cal/mol*K) = -2.83
G298 (kcal/mol) = -49.10
! Template reaction: H_Abstraction ! Flux pairs: CH2O3(65), CHO3(75); CO(61), CHO(34); ! Estimated using an average for rate rule [CO/H/NonDe;Y_1centerbirad] ! Euclidian distance = 0 ! family: H_Abstraction CO(61)+CH2O3(65)=CHO(34)+CHO3(75) 5.800000e+12 0.000 1.808
335. CO3t2(74) + CH2O(25) ⇔ CHO(34) + CHO3(75) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.9+3.9+5.1+5.8
Arrhenius(A=(41200,'cm^3/(mol*s)'), n=2.5, Ea=(42.7186,'kJ/mol'), T0=(1,'K'), Tmin=(641,'K'), Tmax=(1600,'K'), comment="""From training reaction 369 used for CO_pri;O_rad/NonDeO Exact match found for rate rule [CO_pri;O_rad/NonDeO] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: H_Abstraction""")
H298 (kcal/mol) = -35.36
S298 (cal/mol*K) = -0.13
G298 (kcal/mol) = -35.32
! Template reaction: H_Abstraction ! Flux pairs: CH2O(25), CHO(34); CO3t2(74), CHO3(75); ! From training reaction 369 used for CO_pri;O_rad/NonDeO ! Exact match found for rate rule [CO_pri;O_rad/NonDeO] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: H_Abstraction CO3t2(74)+CH2O(25)=CHO(34)+CHO3(75) 4.120000e+04 2.500 10.210
336. CHO(34) + CHO3(75) ⇔ S(126) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.9+6.8+6.7+6.6
Arrhenius(A=(2.13947e+08,'m^3/(mol*s)'), n=-0.514474, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.000121059371351, var=1.09982367998, Tref=1000.0, N=21, correlation='Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-2R-R',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-2R-R Total Standard Deviation in ln(k): 2.10271953737 Exact match found for rate rule [Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-2R-R] Euclidian distance = 0 family: R_Recombination""")
H298 (kcal/mol) = -78.85
S298 (cal/mol*K) = -39.30
G298 (kcal/mol) = -67.14
! Template reaction: R_Recombination ! Flux pairs: CHO3(75), S(126); CHO(34), S(126); ! BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-2R-R ! Total Standard Deviation in ln(k): 2.10271953737 ! Exact match found for rate rule [Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-2R-R] ! Euclidian distance = 0 ! family: R_Recombination CHO(34)+CHO3(75)=S(126) 2.139470e+14 -0.514 0.000
337. CO3t2(74) + CH2O3(117) ⇔ CHO3(75) + CHO3(63) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.3+8.3+8.3+8.3
Arrhenius(A=(1.81e+08,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [CO_rad;XH_Rrad_birad] for rate rule [CO_rad/NonDe;XH_s_Rbirad] Euclidian distance = 2.8284271247461903 family: Disproportionation""")
H298 (kcal/mol) = -148.54
S298 (cal/mol*K) = -3.56
G298 (kcal/mol) = -147.48
! Template reaction: Disproportionation ! Flux pairs: CO3t2(74), CHO3(75); CH2O3(117), CHO3(63); ! Estimated using template [CO_rad;XH_Rrad_birad] for rate rule [CO_rad/NonDe;XH_s_Rbirad] ! Euclidian distance = 2.8284271247461903 ! family: Disproportionation CO3t2(74)+CH2O3(117)=CHO3(75)+CHO3(63) 1.810000e+14 0.000 0.000
338. CO3t2(74) + CH2O3(76) ⇔ CHO3(75) + CHO3(63) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+7.1+7.1+7.1
Arrhenius(A=(1.21e+13,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 67 used for O_rad/NonDeO;O_Csrad Exact match found for rate rule [O_rad/NonDeO;O_Csrad] Euclidian distance = 0 family: Disproportionation""")
H298 (kcal/mol) = -119.91
S298 (cal/mol*K) = -9.12
G298 (kcal/mol) = -117.19
! Template reaction: Disproportionation ! From training reaction 67 used for O_rad/NonDeO;O_Csrad ! Exact match found for rate rule [O_rad/NonDeO;O_Csrad] ! Euclidian distance = 0 ! family: Disproportionation CO3t2(74)+CH2O3(76)=CHO3(75)+CHO3(63) 1.210000e+13 0.000 0.000
339. CO3t2(74) + CH2O3(39) ⇔ CHO3(75) + CHO3(63) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.7+7.7+7.7+7.7
Arrhenius(A=(4.82e+07,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O_rad;C/H2/Nd_Rrad] for rate rule [O_rad/NonDeO;C/H2/Nd_Orad] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -128.52
S298 (cal/mol*K) = -5.70
G298 (kcal/mol) = -126.82
! Template reaction: Disproportionation ! Estimated using template [O_rad;C/H2/Nd_Rrad] for rate rule [O_rad/NonDeO;C/H2/Nd_Orad] ! Euclidian distance = 2.23606797749979 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation CO3t2(74)+CH2O3(39)=CHO3(75)+CHO3(63) 4.820000e+13 0.000 0.000
340. CO3t2(74) + CH2O3(65) ⇔ CHO3(75) + CHO3(63) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.9+3.9+5.1+5.8
Arrhenius(A=(41000,'cm^3/(mol*s)'), n=2.5, Ea=(42.7019,'kJ/mol'), T0=(1,'K'), comment="""From training reaction 208 used for O/H/NonDeO;O_rad/NonDeO Exact match found for rate rule [O/H/NonDeO;O_rad/NonDeO] Euclidian distance = 0 family: H_Abstraction""")
H298 (kcal/mol) = -25.48
S298 (cal/mol*K) = -1.28
G298 (kcal/mol) = -25.10
! Template reaction: H_Abstraction ! Flux pairs: CH2O3(65), CHO3(75); CO3t2(74), CHO3(63); ! From training reaction 208 used for O/H/NonDeO;O_rad/NonDeO ! Exact match found for rate rule [O/H/NonDeO;O_rad/NonDeO] ! Euclidian distance = 0 ! family: H_Abstraction CO3t2(74)+CH2O3(65)=CHO3(75)+CHO3(63) 4.100000e+04 2.500 10.206 DUPLICATE
341. CO3t2(74) + CH2O3(65) ⇔ CHO3(75) + CHO3(63) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.9+3.9+5.1+5.8
Arrhenius(A=(41000,'cm^3/(mol*s)'), n=2.5, Ea=(42.7019,'kJ/mol'), T0=(1,'K'), comment="""From training reaction 208 used for O/H/NonDeO;O_rad/NonDeO Exact match found for rate rule [O/H/NonDeO;O_rad/NonDeO] Euclidian distance = 0 family: H_Abstraction""")
H298 (kcal/mol) = -25.48
S298 (cal/mol*K) = -1.28
G298 (kcal/mol) = -25.10
! Template reaction: H_Abstraction ! Flux pairs: CH2O3(65), CHO3(63); CO3t2(74), CHO3(75); ! From training reaction 208 used for O/H/NonDeO;O_rad/NonDeO ! Exact match found for rate rule [O/H/NonDeO;O_rad/NonDeO] ! Euclidian distance = 0 ! family: H_Abstraction CO3t2(74)+CH2O3(65)=CHO3(75)+CHO3(63) 4.100000e+04 2.500 10.206 DUPLICATE
342. CHO3(75) + CHO3(63) ⇔ S(127) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -4.1+0.8+2.4+3.3
Arrhenius(A=(520000,'m^3/(mol*s)'), n=0, Ea=(93.9308,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R_R;CO_rad] for rate rule [Od_CO-NdH;CO_rad/NonDe] Euclidian distance = 3.605551275463989 family: R_Addition_MultipleBond""")
H298 (kcal/mol) = -0.51
S298 (cal/mol*K) = -34.61
G298 (kcal/mol) = 9.81
! Template reaction: R_Addition_MultipleBond ! Flux pairs: CHO3(75), S(127); CHO3(63), S(127); ! Estimated using template [R_R;CO_rad] for rate rule [Od_CO-NdH;CO_rad/NonDe] ! Euclidian distance = 3.605551275463989 ! family: R_Addition_MultipleBond CHO3(75)+CHO3(63)=S(127) 5.200000e+11 0.000 22.450
343. CHO3(75) + CHO3(63) ⇔ S(128) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -4.1+0.8+2.4+3.3
Arrhenius(A=(520000,'m^3/(mol*s)'), n=0, Ea=(93.9308,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [CO_O;CO_rad] for rate rule [CO-NdH_O;CO_rad/NonDe] Euclidian distance = 2.23606797749979 family: R_Addition_MultipleBond""")
H298 (kcal/mol) = 11.34
S298 (cal/mol*K) = -28.55
G298 (kcal/mol) = 19.84
! Template reaction: R_Addition_MultipleBond ! Flux pairs: CHO3(75), S(128); CHO3(63), S(128); ! Estimated using template [CO_O;CO_rad] for rate rule [CO-NdH_O;CO_rad/NonDe] ! Euclidian distance = 2.23606797749979 ! family: R_Addition_MultipleBond CHO3(75)+CHO3(63)=S(128) 5.200000e+11 0.000 22.450
344. CHO3(75) + CHO3(63) ⇔ S(129) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.7+6.7+6.7+6.7
Arrhenius(A=(4.65276e+06,'m^3/(mol*s)'), n=-1.19345e-07, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=1.53321347418e-07, var=0.780952341849, Tref=1000.0, N=5, correlation='Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-2R-R',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-2R-R Total Standard Deviation in ln(k): 1.77161500365 Exact match found for rate rule [Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-2R-R] Euclidian distance = 0 family: R_Recombination""")
H298 (kcal/mol) = -116.91
S298 (cal/mol*K) = -42.14
G298 (kcal/mol) = -104.36
! Template reaction: R_Recombination ! Flux pairs: CHO3(75), S(129); CHO3(63), S(129); ! BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-2R-R ! Total Standard Deviation in ln(k): 1.77161500365 ! Exact match found for rate rule [Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-2R-R] ! Euclidian distance = 0 ! family: R_Recombination CHO3(75)+CHO3(63)=S(129) 4.652760e+12 -0.000 0.000
345. CO3t2(74) + CH2O3(117) ⇔ CHO3(75) + CHO3(75) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.9+7.2+7.5
Arrhenius(A=(29000,'cm^3/(mol*s)'), n=2.69, Ea=(-6.6944,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using an average for rate rule [O_rad/NonDeO;XH_s_Rbirad] Euclidian distance = 0 family: Disproportionation""")
H298 (kcal/mol) = -147.64
S298 (cal/mol*K) = -4.81
G298 (kcal/mol) = -146.20
! Template reaction: Disproportionation ! Flux pairs: CO3t2(74), CHO3(75); CH2O3(117), CHO3(75); ! Estimated using an average for rate rule [O_rad/NonDeO;XH_s_Rbirad] ! Euclidian distance = 0 ! family: Disproportionation CO3t2(74)+CH2O3(117)=CHO3(75)+CHO3(75) 2.900000e+04 2.690 -1.600
346. CO3t2(74) + CH2O3(65) ⇔ CHO3(75) + CHO3(75) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.1+3.7+4.9+5.5
Arrhenius(A=(1.7e+13,'cm^3/(mol*s)'), n=0, Ea=(68.1699,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [CO/H/NonDe;O_rad/NonDeO] Euclidian distance = 0 family: H_Abstraction""")
H298 (kcal/mol) = -24.58
S298 (cal/mol*K) = -2.53
G298 (kcal/mol) = -23.82
! Template reaction: H_Abstraction ! Flux pairs: CH2O3(65), CHO3(75); CO3t2(74), CHO3(75); ! Estimated using an average for rate rule [CO/H/NonDe;O_rad/NonDeO] ! Euclidian distance = 0 ! family: H_Abstraction CO3t2(74)+CH2O3(65)=CHO3(75)+CHO3(75) 1.700000e+13 0.000 16.293
347. CHO3(75) + CHO3(75) ⇔ S(130) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.6+6.5+6.4+6.3
Arrhenius(A=(1.06974e+08,'m^3/(mol*s)'), n=-0.514474, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.000121059371351, var=1.09982367998, Tref=1000.0, N=21, correlation='Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-2R-R',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-2R-R Total Standard Deviation in ln(k): 2.10271953737 Exact match found for rate rule [Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-2R-R] Euclidian distance = 0 family: R_Recombination""")
H298 (kcal/mol) = -86.81
S298 (cal/mol*K) = -39.80
G298 (kcal/mol) = -74.95
! Template reaction: R_Recombination ! Flux pairs: CHO3(75), S(130); CHO3(75), S(130); ! BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-2R-R ! Total Standard Deviation in ln(k): 2.10271953737 ! Exact match found for rate rule [Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-2R-R] ! Euclidian distance = 0 ! family: R_Recombination CHO3(75)+CHO3(75)=S(130) 1.069735e+14 -0.514 0.000
348. CO2(114) + methane(1) ⇔ S(131) 1,3_Insertion_CO2
T/[K] 500100015002000
log10(k/[mole,m,s]) -28.4-10.3-4.0-0.8
Arrhenius(A=(36240,'cm^3/(mol*s)'), n=2.83, Ea=(331.373,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [CO2;C_methane] for rate rule [CO2_Od;C_methane] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 8.0 family: 1,3_Insertion_CO2""")
H298 (kcal/mol) = 26.56
S298 (cal/mol*K) = -26.79
G298 (kcal/mol) = 34.54
! Template reaction: 1,3_Insertion_CO2 ! Flux pairs: methane(1), S(131); CO2(114), S(131); ! Estimated using template [CO2;C_methane] for rate rule [CO2_Od;C_methane] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 8.0 ! family: 1,3_Insertion_CO2 CO2(114)+methane(1)=S(131) 3.624000e+04 2.830 79.200
349. CO2(114) + methane(1) ⇔ S(132) 1,3_Insertion_CO2
T/[K] 500100015002000
log10(k/[mole,m,s]) -28.4-10.3-4.0-0.8
Arrhenius(A=(36240,'cm^3/(mol*s)'), n=2.83, Ea=(331.373,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Matched reaction 2 CH4 + CO2 <=> C2H4O2 in 1,3_Insertion_CO2/training This reaction matched rate rule [CO2_Cdd;C_methane] family: 1,3_Insertion_CO2""")
H298 (kcal/mol) = 9.07
S298 (cal/mol*K) = -27.00
G298 (kcal/mol) = 17.11
! Template reaction: 1,3_Insertion_CO2 ! Flux pairs: methane(1), S(132); CO2(114), S(132); ! Matched reaction 2 CH4 + CO2 <=> C2H4O2 in 1,3_Insertion_CO2/training ! This reaction matched rate rule [CO2_Cdd;C_methane] ! family: 1,3_Insertion_CO2 CO2(114)+methane(1)=S(132) 3.624000e+04 2.830 79.200
352. oxygen(2) + CO2(114) ⇔ CO4(134) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -35.3-13.5-6.1-2.3
Arrhenius(A=(46.7986,'m^3/(mol*s)'), n=2.021, Ea=(406.26,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Od_R;YJ] for rate rule [Od_Cdd-O2d;O2b] Euclidian distance = 2.8284271247461903 Multiplied by reaction path degeneracy 4.0 family: R_Addition_MultipleBond Ea raised from 401.6 to 406.3 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 95.99
S298 (cal/mol*K) = -24.93
G298 (kcal/mol) = 103.42
! Template reaction: R_Addition_MultipleBond ! Flux pairs: oxygen(2), CO4(134); CO2(114), CO4(134); ! Estimated using template [Od_R;YJ] for rate rule [Od_Cdd-O2d;O2b] ! Euclidian distance = 2.8284271247461903 ! Multiplied by reaction path degeneracy 4.0 ! family: R_Addition_MultipleBond ! Ea raised from 401.6 to 406.3 kJ/mol to match endothermicity of reaction. oxygen(2)+CO2(114)=CO4(134) 4.679864e+07 2.021 97.098
353. oxygen(2) + CO2(114) ⇔ CO4(135) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -19.0-6.4-2.0+0.3
Arrhenius(A=(0.000167406,'m^3/(mol*s)'), n=2.98833, Ea=(222.584,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cd_R;O2b] for rate rule [CO2;O2b] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond Ea raised from 217.9 to 222.6 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 52.07
S298 (cal/mol*K) = -27.52
G298 (kcal/mol) = 60.27
! Template reaction: R_Addition_MultipleBond ! Flux pairs: oxygen(2), CO4(135); CO2(114), CO4(135); ! Estimated using template [Cd_R;O2b] for rate rule [CO2;O2b] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: R_Addition_MultipleBond ! Ea raised from 217.9 to 222.6 kJ/mol to match endothermicity of reaction. oxygen(2)+CO2(114)=CO4(135) 1.674057e+02 2.988 53.199
356. CO2(114) + CH3(5) ⇔ S(136) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -5.0+0.9+3.0+4.2
Arrhenius(A=(0.0211185,'m^3/(mol*s)'), n=2.55208, Ea=(97.8221,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R_R;CsJ-HHH] for rate rule [Od_Cdd-O2d;CsJ-HHH] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond Ea raised from 91.4 to 97.8 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 21.85
S298 (cal/mol*K) = -27.96
G298 (kcal/mol) = 30.19
! Template reaction: R_Addition_MultipleBond ! Flux pairs: CH3(5), S(136); CO2(114), S(136); ! Estimated using template [R_R;CsJ-HHH] for rate rule [Od_Cdd-O2d;CsJ-HHH] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 2.0 ! family: R_Addition_MultipleBond ! Ea raised from 91.4 to 97.8 kJ/mol to match endothermicity of reaction. CO2(114)+CH3(5)=S(136) 2.111846e+04 2.552 23.380
360. CHO4(138) ⇔ HO2(7) + CO2(114) HO2_Elimination_from_PeroxyRadical
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.1+6.4+8.5+9.6
Arrhenius(A=(6.38e+12,'s^-1','*|/',5), n=0, Ea=(123.219,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(600,'K'), comment="""From training reaction 14 used for R2OO_O Exact match found for rate rule [R2OO_O] Euclidian distance = 0 family: HO2_Elimination_from_PeroxyRadical""")
H298 (kcal/mol) = 6.41
S298 (cal/mol*K) = 33.29
G298 (kcal/mol) = -3.51
! Template reaction: HO2_Elimination_from_PeroxyRadical ! Flux pairs: CHO4(138), HO2(7); CHO4(138), CO2(114); ! From training reaction 14 used for R2OO_O ! Exact match found for rate rule [R2OO_O] ! Euclidian distance = 0 ! family: HO2_Elimination_from_PeroxyRadical CHO4(138)=HO2(7)+CO2(114) 6.380000e+12 0.000 29.450
361. HO2(7) + CO2(114) ⇔ CHO4(139) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -22.6-8.4-3.5-0.9
Arrhenius(A=(7.19814e-05,'m^3/(mol*s)'), n=2.99445, Ea=(253.825,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R_R;OJ-O2s] for rate rule [Od_Cdd-O2d;OJ-O2s] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond Ea raised from 248.8 to 253.8 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 59.46
S298 (cal/mol*K) = -30.86
G298 (kcal/mol) = 68.66
! Template reaction: R_Addition_MultipleBond ! Flux pairs: HO2(7), CHO4(139); CO2(114), CHO4(139); ! Estimated using template [R_R;OJ-O2s] for rate rule [Od_Cdd-O2d;OJ-O2s] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 2.0 ! family: R_Addition_MultipleBond ! Ea raised from 248.8 to 253.8 kJ/mol to match endothermicity of reaction. HO2(7)+CO2(114)=CHO4(139) 7.198141e+01 2.994 60.666
363. CO2(114) + CH3O2(12) ⇔ S(140) 1,3_Insertion_CO2
T/[K] 500100015002000
log10(k/[mole,m,s]) -27.8-10.2-4.2-1.1
Arrhenius(A=(0.0654,'m^3/(mol*s)'), n=2.56, Ea=(320.494,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [CO2;C_pri] for rate rule [CO2_Od;C_pri/NonDeO] Euclidian distance = 1.4142135623730951 Multiplied by reaction path degeneracy 6.0 family: 1,3_Insertion_CO2""")
H298 (kcal/mol) = 13.12
S298 (cal/mol*K) = -34.43
G298 (kcal/mol) = 23.38
! Template reaction: 1,3_Insertion_CO2 ! Flux pairs: CH3O2(12), S(140); CO2(114), S(140); ! Estimated using template [CO2;C_pri] for rate rule [CO2_Od;C_pri/NonDeO] ! Euclidian distance = 1.4142135623730951 ! Multiplied by reaction path degeneracy 6.0 ! family: 1,3_Insertion_CO2 CO2(114)+CH3O2(12)=S(140) 6.540000e+04 2.560 76.600
364. CO2(114) + CH3O2(12) ⇔ S(141) 1,3_Insertion_CO2
T/[K] 500100015002000
log10(k/[mole,m,s]) -27.8-10.2-4.2-1.1
Arrhenius(A=(65400,'cm^3/(mol*s)'), n=2.56, Ea=(320.494,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [CO2_Cdd;C_pri] for rate rule [CO2_Cdd;C_pri/NonDeO] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 6.0 family: 1,3_Insertion_CO2""")
H298 (kcal/mol) = 7.03
S298 (cal/mol*K) = -31.39
G298 (kcal/mol) = 16.38
! Template reaction: 1,3_Insertion_CO2 ! Flux pairs: CH3O2(12), S(141); CO2(114), S(141); ! Estimated using template [CO2_Cdd;C_pri] for rate rule [CO2_Cdd;C_pri/NonDeO] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 6.0 ! family: 1,3_Insertion_CO2 CO2(114)+CH3O2(12)=S(141) 6.540000e+04 2.560 76.600
365. CHO2(133) + CH2O2(18) ⇔ CO2(114) + CH3O2(12) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.7+6.7+6.7+6.7
Arrhenius(A=(4.82e+12,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [C_rad/H2/O;O_Rrad] for rate rule [C_rad/H2/O;O_COrad] Euclidian distance = 1.0 family: Disproportionation""")
H298 (kcal/mol) = -99.40
S298 (cal/mol*K) = -8.58
G298 (kcal/mol) = -96.84
! Template reaction: Disproportionation ! Flux pairs: CH2O2(18), CH3O2(12); CHO2(133), CO2(114); ! Estimated using template [C_rad/H2/O;O_Rrad] for rate rule [C_rad/H2/O;O_COrad] ! Euclidian distance = 1.0 ! family: Disproportionation CHO2(133)+CH2O2(18)=CO2(114)+CH3O2(12) 4.820000e+12 0.000 0.000
366. CHO2(70) + CH2O2(18) ⇔ CO2(114) + CH3O2(12) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.1+6.1+6.1+6.1
Arrhenius(A=(1.12785e+06,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C_rad/H2/O;XH_s_Rrad] for rate rule [C_rad/H2/O;COpri_Orad] Euclidian distance = 2.0 family: Disproportionation""")
H298 (kcal/mol) = -102.65
S298 (cal/mol*K) = -7.21
G298 (kcal/mol) = -100.50
! Template reaction: Disproportionation ! Estimated using template [C_rad/H2/O;XH_s_Rrad] for rate rule [C_rad/H2/O;COpri_Orad] ! Euclidian distance = 2.0 ! family: Disproportionation CHO2(70)+CH2O2(18)=CO2(114)+CH3O2(12) 1.127852e+12 0.000 0.000
367. CO2(114) + CH3O2(12) ⇔ S(142) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -21.2-7.8-3.0-0.6
Arrhenius(A=(7.19814e-05,'m^3/(mol*s)'), n=2.99445, Ea=(241.066,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R_R;OJ-O2s] for rate rule [Od_Cdd-O2d;OJ-O2s] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond Ea raised from 236.0 to 241.1 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 56.39
S298 (cal/mol*K) = -32.00
G298 (kcal/mol) = 65.93
! Template reaction: R_Addition_MultipleBond ! Flux pairs: CH3O2(12), S(142); CO2(114), S(142); ! Estimated using template [R_R;OJ-O2s] for rate rule [Od_Cdd-O2d;OJ-O2s] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 2.0 ! family: R_Addition_MultipleBond ! Ea raised from 236.0 to 241.1 kJ/mol to match endothermicity of reaction. CO2(114)+CH3O2(12)=S(142) 7.198141e+01 2.994 57.616
368. CO2(114) + CH3O2(12) ⇔ S(143) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.3+3.4+4.3+4.8
Arrhenius(A=(3.59907e-05,'m^3/(mol*s)'), n=2.99445, Ea=(22.7248,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cd_R;OJ-O2s] for rate rule [CO2;OJ-O2s] Euclidian distance = 2.0 family: R_Addition_MultipleBond""")
H298 (kcal/mol) = 2.35
S298 (cal/mol*K) = -34.60
G298 (kcal/mol) = 12.66
! Template reaction: R_Addition_MultipleBond ! Flux pairs: CH3O2(12), S(143); CO2(114), S(143); ! Estimated using template [Cd_R;OJ-O2s] for rate rule [CO2;OJ-O2s] ! Euclidian distance = 2.0 ! family: R_Addition_MultipleBond CO2(114)+CH3O2(12)=S(143) 3.599070e+01 2.994 5.431
375. S(145) ⇔ CO2(114) + CH2O(25) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -90.58
S298 (cal/mol*K) = 29.42
G298 (kcal/mol) = -99.35
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(145), CO2(114); S(145), CH2O(25); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(145)=CO2(114)+CH2O(25) 5.000000e+12 0.000 0.000
376. S(146) ⇔ CO2(114) + CH2O(25) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -85.23
S298 (cal/mol*K) = 28.21
G298 (kcal/mol) = -93.64
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(146), CO2(114); S(146), CH2O(25); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(146)=CO2(114)+CH2O(25) 5.000000e+12 0.000 0.000
377. S(147) ⇔ CO2(114) + CH2O(25) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -123.87
S298 (cal/mol*K) = 29.73
G298 (kcal/mol) = -132.73
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(147), CO2(114); S(147), CH2O(25); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(147)=CO2(114)+CH2O(25) 5.000000e+12 0.000 0.000
382. CO2(114) + CC(14) ⇔ S(148) 1,3_Insertion_CO2
T/[K] 500100015002000
log10(k/[mole,m,s]) -27.5-9.9-3.9-0.8
Arrhenius(A=(130800,'cm^3/(mol*s)'), n=2.56, Ea=(320.494,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [CO2;C_pri/NonDeC] for rate rule [CO2_Od;C_pri/NonDeC] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 12.0 family: 1,3_Insertion_CO2""")
H298 (kcal/mol) = 21.00
S298 (cal/mol*K) = -28.36
G298 (kcal/mol) = 29.46
! Template reaction: 1,3_Insertion_CO2 ! Flux pairs: CC(14), S(148); CO2(114), S(148); ! Estimated using template [CO2;C_pri/NonDeC] for rate rule [CO2_Od;C_pri/NonDeC] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 12.0 ! family: 1,3_Insertion_CO2 CO2(114)+CC(14)=S(148) 1.308000e+05 2.560 76.600
383. CO2(114) + CC(14) ⇔ S(149) 1,3_Insertion_CO2
T/[K] 500100015002000
log10(k/[mole,m,s]) -27.5-9.9-3.9-0.8
Arrhenius(A=(130800,'cm^3/(mol*s)'), n=2.56, Ea=(320.494,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Matched reaction 3 C2H6 + CO2 <=> C3H6O2 in 1,3_Insertion_CO2/training This reaction matched rate rule [CO2_Cdd;C_pri/NonDeC] family: 1,3_Insertion_CO2""")
H298 (kcal/mol) = 6.57
S298 (cal/mol*K) = -27.94
G298 (kcal/mol) = 14.89
! Template reaction: 1,3_Insertion_CO2 ! Flux pairs: CC(14), S(149); CO2(114), S(149); ! Matched reaction 3 C2H6 + CO2 <=> C3H6O2 in 1,3_Insertion_CO2/training ! This reaction matched rate rule [CO2_Cdd;C_pri/NonDeC] ! family: 1,3_Insertion_CO2 CO2(114)+CC(14)=S(149) 1.308000e+05 2.560 76.600
384. CO2(114) + CC(14) ⇔ S(150) 1,3_Insertion_CO2
T/[K] 500100015002000
log10(k/[mole,m,s]) -46.7-19.9-10.8-6.1
Arrhenius(A=(292,'cm^3/(mol*s)'), n=3.13, Ea=(493.712,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [CO2_Od;Cs_Cs] for rate rule [CO2_Od;C_methyl_C_methyl] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 4.0 family: 1,3_Insertion_CO2""")
H298 (kcal/mol) = 16.46
S298 (cal/mol*K) = -28.43
G298 (kcal/mol) = 24.93
! Template reaction: 1,3_Insertion_CO2 ! Flux pairs: CC(14), S(150); CO2(114), S(150); ! Estimated using template [CO2_Od;Cs_Cs] for rate rule [CO2_Od;C_methyl_C_methyl] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 4.0 ! family: 1,3_Insertion_CO2 CO2(114)+CC(14)=S(150) 2.920000e+02 3.130 118.000 DUPLICATE
385. CO2(114) + CC(14) ⇔ S(150) 1,3_Insertion_CO2
T/[K] 500100015002000
log10(k/[mole,m,s]) -47.0-20.2-11.1-6.4
Arrhenius(A=(0.000146,'m^3/(mol*s)'), n=3.13, Ea=(493.712,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [CO2;Cs_Cs] for rate rule [CO2_Cdd;C_methyl_C_methyl] Euclidian distance = 1.4142135623730951 Multiplied by reaction path degeneracy 2.0 family: 1,3_Insertion_CO2""")
H298 (kcal/mol) = 16.46
S298 (cal/mol*K) = -28.43
G298 (kcal/mol) = 24.93
! Template reaction: 1,3_Insertion_CO2 ! Flux pairs: CC(14), S(150); CO2(114), S(150); ! Estimated using template [CO2;Cs_Cs] for rate rule [CO2_Cdd;C_methyl_C_methyl] ! Euclidian distance = 1.4142135623730951 ! Multiplied by reaction path degeneracy 2.0 ! family: 1,3_Insertion_CO2 CO2(114)+CC(14)=S(150) 1.460000e+02 3.130 118.000 DUPLICATE
388. O(T)(10) + CO2(114) ⇔ CO3t2(74) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -21.1-6.5-1.5+1.1
Arrhenius(A=(23.3993,'m^3/(mol*s)'), n=2.021, Ea=(266.996,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Od_R;YJ] for rate rule [Od_Cdd-O2d;O_atom_triplet] Euclidian distance = 2.8284271247461903 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond Ea raised from 264.4 to 267.0 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 63.18
S298 (cal/mol*K) = -22.51
G298 (kcal/mol) = 69.89
! Template reaction: R_Addition_MultipleBond ! Flux pairs: O(T)(10), CO3t2(74); CO2(114), CO3t2(74); ! Estimated using template [Od_R;YJ] for rate rule [Od_Cdd-O2d;O_atom_triplet] ! Euclidian distance = 2.8284271247461903 ! Multiplied by reaction path degeneracy 2.0 ! family: R_Addition_MultipleBond ! Ea raised from 264.4 to 267.0 kJ/mol to match endothermicity of reaction. O(T)(10)+CO2(114)=CO3t2(74) 2.339932e+07 2.021 63.813
389. O(T)(10) + CO2(114) ⇔ CO3t1(151) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -4.4+1.3+3.3+4.4
Arrhenius(A=(53.4257,'m^3/(mol*s)'), n=1.6025, Ea=(99.6748,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cd_R;O_atom_triplet] for rate rule [CO2;O_atom_triplet] Euclidian distance = 2.0 family: R_Addition_MultipleBond Ea raised from -5.8 to 99.7 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 22.98
S298 (cal/mol*K) = -25.04
G298 (kcal/mol) = 30.45
! Template reaction: R_Addition_MultipleBond ! Flux pairs: O(T)(10), CO3t1(151); CO2(114), CO3t1(151); ! Estimated using template [Cd_R;O_atom_triplet] for rate rule [CO2;O_atom_triplet] ! Euclidian distance = 2.0 ! family: R_Addition_MultipleBond ! Ea raised from -5.8 to 99.7 kJ/mol to match endothermicity of reaction. O(T)(10)+CO2(114)=CO3t1(151) 5.342568e+07 1.603 23.823
392. CO(61) + CHO2(133) ⇔ CO2(114) + CHO(34) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+6.9+7.0+7.1
Arrhenius(A=(163881,'m^3/(mol*s)'), n=0.5625, Ea=(-0.56484,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_1centerbirad;O_Rrad] for rate rule [CO_birad_triplet;O_COrad] Euclidian distance = 1.4142135623730951 family: Disproportionation""")
H298 (kcal/mol) = -149.67
S298 (cal/mol*K) = -11.10
G298 (kcal/mol) = -146.36
! Template reaction: Disproportionation ! Flux pairs: CO(61), CHO(34); CHO2(133), CO2(114); ! Estimated using template [Y_1centerbirad;O_Rrad] for rate rule [CO_birad_triplet;O_COrad] ! Euclidian distance = 1.4142135623730951 ! family: Disproportionation CO(61)+CHO2(133)=CO2(114)+CHO(34) 1.638813e+11 0.562 -0.135
393. CO(61) + CHO2(70) ⇔ CO2(114) + CHO(34) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+6.9+7.0+7.1
Arrhenius(A=(69256.1,'m^3/(mol*s)'), n=0.677083, Ea=(-0.978591,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_1centerbirad;XH_s_Rrad] for rate rule [CO_birad_triplet;COpri_Orad] Euclidian distance = 2.23606797749979 family: Disproportionation""")
H298 (kcal/mol) = -152.92
S298 (cal/mol*K) = -9.73
G298 (kcal/mol) = -150.02
! Template reaction: Disproportionation ! Estimated using template [Y_1centerbirad;XH_s_Rrad] for rate rule [CO_birad_triplet;COpri_Orad] ! Euclidian distance = 2.23606797749979 ! family: Disproportionation CO(61)+CHO2(70)=CO2(114)+CHO(34) 6.925605e+10 0.677 -0.234
394. CO2(114) + CHO(34) ⇔ C2HO3(152) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -3.8+1.1+2.7+3.6
Arrhenius(A=(1.04e+12,'cm^3/(mol*s)'), n=0, Ea=(93.9308,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [R_R;CO_pri_rad] for rate rule [Od_Cdd-O2d;CO_pri_rad] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond""")
H298 (kcal/mol) = 18.45
S298 (cal/mol*K) = -27.18
G298 (kcal/mol) = 26.55
! Template reaction: R_Addition_MultipleBond ! Flux pairs: CHO(34), C2HO3(152); CO2(114), C2HO3(152); ! Estimated using template [R_R;CO_pri_rad] for rate rule [Od_Cdd-O2d;CO_pri_rad] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 2.0 ! family: R_Addition_MultipleBond CO2(114)+CHO(34)=C2HO3(152) 1.040000e+12 0.000 22.450
395. CO2(114) + CHO(34) ⇔ C2HO3(153) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -9.9-2.1+0.5+1.8
Arrhenius(A=(5.2e+11,'cm^3/(mol*s)'), n=0, Ea=(149.505,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [Cd_R;CO_pri_rad] for rate rule [CO2;CO_pri_rad] Euclidian distance = 2.0 family: R_Addition_MultipleBond Ea raised from 145.3 to 149.5 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 34.73
S298 (cal/mol*K) = -29.37
G298 (kcal/mol) = 43.48
! Template reaction: R_Addition_MultipleBond ! Flux pairs: CHO(34), C2HO3(153); CO2(114), C2HO3(153); ! Estimated using template [Cd_R;CO_pri_rad] for rate rule [CO2;CO_pri_rad] ! Euclidian distance = 2.0 ! family: R_Addition_MultipleBond ! Ea raised from 145.3 to 149.5 kJ/mol to match endothermicity of reaction. CO2(114)+CHO(34)=C2HO3(153) 5.200000e+11 0.000 35.733
396. C2HO5(154) ⇔ CO2(114) + CHO3(63) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -116.17
S298 (cal/mol*K) = 21.53
G298 (kcal/mol) = -122.58
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C2HO5(154), CO2(114); C2HO5(154), CHO3(63); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission C2HO5(154)=CO2(114)+CHO3(63) 5.000000e+12 0.000 0.000
397. C2HO5(155) ⇔ CO2(114) + CHO3(63) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -117.84
S298 (cal/mol*K) = 22.30
G298 (kcal/mol) = -124.49
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C2HO5(155), CO2(114); C2HO5(155), CHO3(63); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission C2HO5(155)=CO2(114)+CHO3(63) 5.000000e+12 0.000 0.000
398. C2HO5(156) ⇔ CO2(114) + CHO3(63) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -108.62
S298 (cal/mol*K) = 27.06
G298 (kcal/mol) = -116.69
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C2HO5(156), CO2(114); C2HO5(156), CHO3(63); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission C2HO5(156)=CO2(114)+CHO3(63) 5.000000e+12 0.000 0.000
399. C2HO5(157) ⇔ CO2(114) + CHO3(63) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -149.63
S298 (cal/mol*K) = 27.15
G298 (kcal/mol) = -157.72
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C2HO5(157), CO2(114); C2HO5(157), CHO3(63); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission C2HO5(157)=CO2(114)+CHO3(63) 5.000000e+12 0.000 0.000
400. CO3t2(74) + CHO2(133) ⇔ CO2(114) + CHO3(63) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.3+8.3+8.3+8.3
Arrhenius(A=(1.81e+08,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [CO_rad;O_Rrad] for rate rule [CO_rad/NonDe;O_COrad] Euclidian distance = 2.23606797749979 family: Disproportionation""")
H298 (kcal/mol) = -125.21
S298 (cal/mol*K) = -9.55
G298 (kcal/mol) = -122.36
! Template reaction: Disproportionation ! Flux pairs: CO3t2(74), CHO3(63); CHO2(133), CO2(114); ! Estimated using template [CO_rad;O_Rrad] for rate rule [CO_rad/NonDe;O_COrad] ! Euclidian distance = 2.23606797749979 ! family: Disproportionation CO3t2(74)+CHO2(133)=CO2(114)+CHO3(63) 1.810000e+14 0.000 0.000
401. CO3t2(74) + CHO2(70) ⇔ CO2(114) + CHO3(63) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.3+8.3+8.3+8.3
Arrhenius(A=(1.81e+08,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [CO_rad;XH_s_Rrad] for rate rule [CO_rad/NonDe;COpri_Orad] Euclidian distance = 2.8284271247461903 family: Disproportionation""")
H298 (kcal/mol) = -128.46
S298 (cal/mol*K) = -8.18
G298 (kcal/mol) = -126.02
! Template reaction: Disproportionation ! Estimated using template [CO_rad;XH_s_Rrad] for rate rule [CO_rad/NonDe;COpri_Orad] ! Euclidian distance = 2.8284271247461903 ! family: Disproportionation CO3t2(74)+CHO2(70)=CO2(114)+CHO3(63) 1.810000e+14 0.000 0.000
402. CO2(114) + CHO3(63) ⇔ C2HO5(158) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -16.8-5.5-1.6+0.6
Arrhenius(A=(7.19814e-05,'m^3/(mol*s)'), n=2.99445, Ea=(198.682,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R_R;OJ-O2s] for rate rule [Od_Cdd-O2d;OJ-O2s] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond Ea raised from 193.6 to 198.7 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 46.26
S298 (cal/mol*K) = -32.00
G298 (kcal/mol) = 55.80
! Template reaction: R_Addition_MultipleBond ! Flux pairs: CHO3(63), C2HO5(158); CO2(114), C2HO5(158); ! Estimated using template [R_R;OJ-O2s] for rate rule [Od_Cdd-O2d;OJ-O2s] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 2.0 ! family: R_Addition_MultipleBond ! Ea raised from 193.6 to 198.7 kJ/mol to match endothermicity of reaction. CO2(114)+CHO3(63)=C2HO5(158) 7.198141e+01 2.994 47.486
403. CO2(114) + CHO3(63) ⇔ C2HO5(159) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.3+3.4+4.3+4.8
Arrhenius(A=(3.59907e-05,'m^3/(mol*s)'), n=2.99445, Ea=(22.7248,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cd_R;OJ-O2s] for rate rule [CO2;OJ-O2s] Euclidian distance = 2.0 family: R_Addition_MultipleBond""")
H298 (kcal/mol) = -7.78
S298 (cal/mol*K) = -34.60
G298 (kcal/mol) = 2.53
! Template reaction: R_Addition_MultipleBond ! Flux pairs: CHO3(63), C2HO5(159); CO2(114), C2HO5(159); ! Estimated using template [Cd_R;OJ-O2s] for rate rule [CO2;OJ-O2s] ! Euclidian distance = 2.0 ! family: R_Addition_MultipleBond CO2(114)+CHO3(63)=C2HO5(159) 3.599070e+01 2.994 5.431
404. C2O4(160) ⇔ CO2(114) + CO2(114) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -140.35
S298 (cal/mol*K) = 19.93
G298 (kcal/mol) = -146.28
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C2O4(160), CO2(114); C2O4(160), CO2(114); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission C2O4(160)=CO2(114)+CO2(114) 5.000000e+12 0.000 0.000
405. C2O4(161) ⇔ CO2(114) + CO2(114) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -124.84
S298 (cal/mol*K) = 18.81
G298 (kcal/mol) = -130.44
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C2O4(161), CO2(114); C2O4(161), CO2(114); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission C2O4(161)=CO2(114)+CO2(114) 5.000000e+12 0.000 0.000
406. C2O4(162) ⇔ CO2(114) + CO2(114) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -134.68
S298 (cal/mol*K) = 26.71
G298 (kcal/mol) = -142.64
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C2O4(162), CO2(114); C2O4(162), CO2(114); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission C2O4(162)=CO2(114)+CO2(114) 5.000000e+12 0.000 0.000
407. OO(11) + CH2(S)(3) ⇔ COO(15) 1,2_Insertion_carbene
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.9+6.8+6.7+6.8
Arrhenius(A=(143764,'m^3/(mol*s)'), n=0.444, Ea=(-5.08576,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [carbene;R_H] for rate rule [carbene;RO_H] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: 1,2_Insertion_carbene""")
H298 (kcal/mol) = -101.89
S298 (cal/mol*K) = -36.29
G298 (kcal/mol) = -91.08
! Template reaction: 1,2_Insertion_carbene ! Flux pairs: CH2(S)(3), COO(15); OO(11), COO(15); ! Estimated using template [carbene;R_H] for rate rule [carbene;RO_H] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: 1,2_Insertion_carbene OO(11)+CH2(S)(3)=COO(15) 1.437638e+11 0.444 -1.216
411. CH3O(36) + CH3O2(19) ⇔ CH2O(25) + COO(15) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.7+6.7+6.7+6.7
Arrhenius(A=(4.82e+12,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 60 used for C_rad/H2/O;O_Csrad Exact match found for rate rule [C_rad/H2/O;O_Csrad] Euclidian distance = 0 family: Disproportionation""")
H298 (kcal/mol) = -67.43
S298 (cal/mol*K) = -6.03
G298 (kcal/mol) = -65.63
! Template reaction: Disproportionation ! Flux pairs: CH3O2(19), COO(15); CH3O(36), CH2O(25); ! From training reaction 60 used for C_rad/H2/O;O_Csrad ! Exact match found for rate rule [C_rad/H2/O;O_Csrad] ! Euclidian distance = 0 ! family: Disproportionation CH3O(36)+CH3O2(19)=CH2O(25)+COO(15) 4.820000e+12 0.000 0.000
412. CH3O(36) + CH3O2(12) ⇔ CH2O(25) + COO(15) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+7.1+7.1+7.1
Arrhenius(A=(1.21e+13,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 67 used for O_rad/NonDeO;O_Csrad Exact match found for rate rule [O_rad/NonDeO;O_Csrad] Euclidian distance = 0 family: Disproportionation""")
H298 (kcal/mol) = -56.72
S298 (cal/mol*K) = -6.96
G298 (kcal/mol) = -54.64
! Template reaction: Disproportionation ! From training reaction 67 used for O_rad/NonDeO;O_Csrad ! Exact match found for rate rule [O_rad/NonDeO;O_Csrad] ! Euclidian distance = 0 ! family: Disproportionation CH3O(36)+CH3O2(12)=CH2O(25)+COO(15) 1.210000e+13 0.000 0.000
415. CO2(114) + COO(15) ⇔ S(163) 1,3_Insertion_CO2
T/[K] 500100015002000
log10(k/[mole,m,s]) -27.8-10.2-4.2-1.1
Arrhenius(A=(0.0654,'m^3/(mol*s)'), n=2.56, Ea=(320.494,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [CO2;C_pri] for rate rule [CO2_Od;C_pri/NonDeO] Euclidian distance = 1.4142135623730951 Multiplied by reaction path degeneracy 6.0 family: 1,3_Insertion_CO2""")
H298 (kcal/mol) = 13.12
S298 (cal/mol*K) = -34.43
G298 (kcal/mol) = 23.38
! Template reaction: 1,3_Insertion_CO2 ! Flux pairs: COO(15), S(163); CO2(114), S(163); ! Estimated using template [CO2;C_pri] for rate rule [CO2_Od;C_pri/NonDeO] ! Euclidian distance = 1.4142135623730951 ! Multiplied by reaction path degeneracy 6.0 ! family: 1,3_Insertion_CO2 CO2(114)+COO(15)=S(163) 6.540000e+04 2.560 76.600
416. CO2(114) + COO(15) ⇔ S(164) 1,3_Insertion_CO2
T/[K] 500100015002000
log10(k/[mole,m,s]) -27.8-10.2-4.2-1.1
Arrhenius(A=(65400,'cm^3/(mol*s)'), n=2.56, Ea=(320.494,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [CO2_Cdd;C_pri] for rate rule [CO2_Cdd;C_pri/NonDeO] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 6.0 family: 1,3_Insertion_CO2""")
H298 (kcal/mol) = 7.03
S298 (cal/mol*K) = -31.39
G298 (kcal/mol) = 16.38
! Template reaction: 1,3_Insertion_CO2 ! Flux pairs: COO(15), S(164); CO2(114), S(164); ! Estimated using template [CO2_Cdd;C_pri] for rate rule [CO2_Cdd;C_pri/NonDeO] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 6.0 ! family: 1,3_Insertion_CO2 CO2(114)+COO(15)=S(164) 6.540000e+04 2.560 76.600
423. CH3O(36) ⇔ CH3O(17) intra_H_migration
T/[K] 500100015002000
log10(k/[mole,m,s]) -3.7+4.3+7.1+8.6
Arrhenius(A=(25600,'s^-1'), n=2.36, Ea=(138.49,'kJ/mol'), T0=(1,'K'), Tmin=(600,'K'), Tmax=(2000,'K'), comment="""Matched reaction 345 CH3O <=> CH3O-2 in intra_H_migration/training This reaction matched rate rule [R2H_S;O_rad_out;Cs_H_out_2H] family: intra_H_migration""")
H298 (kcal/mol) = 7.76
S298 (cal/mol*K) = -0.39
G298 (kcal/mol) = 7.87
! Template reaction: intra_H_migration ! Flux pairs: CH3O(36), CH3O(17); ! Matched reaction 345 CH3O <=> CH3O-2 in intra_H_migration/training ! This reaction matched rate rule [R2H_S;O_rad_out;Cs_H_out_2H] ! family: intra_H_migration CH3O(36)=CH3O(17) 2.560000e+04 2.360 33.100
425. H(6) + C2H4(165) ⇔ C2H5(58) Birad_R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+7.0+7.0+7.0
Arrhenius(A=(1e+07,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [H_rad;Birad] Euclidian distance = 0 family: Birad_R_Recombination""")
H298 (kcal/mol) = -110.20
S298 (cal/mol*K) = -26.19
G298 (kcal/mol) = -102.40
! Template reaction: Birad_R_Recombination ! Flux pairs: H(6), C2H5(58); C2H4(165), C2H5(58); ! Estimated using an average for rate rule [H_rad;Birad] ! Euclidian distance = 0 ! family: Birad_R_Recombination H(6)+C2H4(165)=C2H5(58) 1.000000e+13 0.000 0.000
427. H(6) + C2H4(167) ⇔ C2H5(58) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.4+8.4+8.4+8.4
Arrhenius(A=(1.56573e+08,'m^3/(mol*s)'), n=0.0631113, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0175378549852, var=0.221368827459, Tref=1000.0, N=8, correlation='Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_N-2CNO->O_3R!H->C_Sp-3C-2CN',), comment="""BM rule fitted to 2 training reactions at node Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_N-2CNO->O_3R!H->C_Sp-3C-2CN Total Standard Deviation in ln(k): 0.987289785558 Exact match found for rate rule [Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_N-2CNO->O_3R!H->C_Sp-3C-2CN] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: R_Recombination""")
H298 (kcal/mol) = -101.10
S298 (cal/mol*K) = -29.46
G298 (kcal/mol) = -92.32
! Template reaction: R_Recombination ! Flux pairs: C2H4(167), C2H5(58); H(6), C2H5(58); ! BM rule fitted to 2 training reactions at node Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_N-2CNO->O_3R!H->C_Sp-3C-2CN ! Total Standard Deviation in ln(k): 0.987289785558 ! Exact match found for rate rule [Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_N-2CNO->O_3R!H->C_Sp-3C-2CN] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: R_Recombination H(6)+C2H4(167)=C2H5(58) 1.565734e+14 0.063 0.000
429. HO2(7) + C2H4(165) ⇔ oxygen(2) + C2H5(58) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.4+5.1+4.9+4.9
Arrhenius(A=(49497.5,'m^3/(mol*s)'), n=0, Ea=(-6.8513,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Orad_O_H;Y_rad_birad_trirad_quadrad] for rate rule [Orad_O_H;Y_1centerbirad] Euclidian distance = 1.0 family: H_Abstraction""")
H298 (kcal/mol) = -58.53
S298 (cal/mol*K) = -4.48
G298 (kcal/mol) = -57.19
! Template reaction: H_Abstraction ! Flux pairs: HO2(7), oxygen(2); C2H4(165), C2H5(58); ! Estimated using template [Orad_O_H;Y_rad_birad_trirad_quadrad] for rate rule [Orad_O_H;Y_1centerbirad] ! Euclidian distance = 1.0 ! family: H_Abstraction HO2(7)+C2H4(165)=oxygen(2)+C2H5(58) 4.949747e+10 0.000 -1.637
430. S(168) ⇔ oxygen(2) + C2H5(58) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.2+6.9+9.1+10.1
Arrhenius(A=(9.49e+21,'s^-1'), n=-2.41, Ea=(35.8,'kcal/mol'), T0=(1,'K'), comment="""Matched reaction 1 C2H5O2 <=> O2 + C2H5 in R_Recombination/training This reaction matched rate rule [Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Sp-4R!H-2R_2R->C] family: R_Recombination""")
H298 (kcal/mol) = 32.60
S298 (cal/mol*K) = 35.08
G298 (kcal/mol) = 22.14
! Template reaction: R_Recombination ! Flux pairs: S(168), C2H5(58); S(168), oxygen(2); ! Matched reaction 1 C2H5O2 <=> O2 + C2H5 in R_Recombination/training ! This reaction matched rate rule [Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Sp-4R!H-2R_2R->C] ! family: R_Recombination S(168)=oxygen(2)+C2H5(58) 9.490000e+21 -2.410 35.800
433. methane(1) + C2H4(165) ⇔ CH3(5) + C2H5(58) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.8+4.4+5.7+6.4
Arrhenius(A=(200651,'m^3/(mol*s)'), n=0.833333, Ea=(64.9405,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C_methane;Y_1centerbirad] Euclidian distance = 0 Multiplied by reaction path degeneracy 4.0 family: H_Abstraction""")
H298 (kcal/mol) = -5.39
S298 (cal/mol*K) = 3.13
G298 (kcal/mol) = -6.32
! Template reaction: H_Abstraction ! Flux pairs: methane(1), CH3(5); C2H4(165), C2H5(58); ! Estimated using an average for rate rule [C_methane;Y_1centerbirad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 4.0 ! family: H_Abstraction methane(1)+C2H4(165)=CH3(5)+C2H5(58) 2.006512e+11 0.833 15.521
434. CH3(5) + C2H5(58) ⇔ CCC(169) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.6+7.4+7.3+7.2
Arrhenius(A=(1.23e+15,'cm^3/(mol*s)'), n=-0.562, Ea=(20.5,'cal/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(2000,'K'), comment="""Matched reaction 10 CH3 + C2H5 <=> C3H8 in R_Recombination/training This reaction matched rate rule [Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Sp-3R!H-2R_3R!H->C_2R->C] family: R_Recombination""")
H298 (kcal/mol) = -88.82
S298 (cal/mol*K) = -41.74
G298 (kcal/mol) = -76.38
! Template reaction: R_Recombination ! Flux pairs: C2H5(58), CCC(169); CH3(5), CCC(169); ! Matched reaction 10 CH3 + C2H5 <=> C3H8 in R_Recombination/training ! This reaction matched rate rule [Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Sp-3R!H-2R_3R!H->C_2R->C] ! family: R_Recombination CH3(5)+C2H5(58)=CCC(169) 1.230000e+15 -0.562 0.021
436. OO(11) + C2H4(165) ⇔ HO2(7) + C2H5(58) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.1+4.4+5.2+5.7
Arrhenius(A=(14.197,'m^3/(mol*s)'), n=1.66084, Ea=(34.0664,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [O/H/NonDeO;Y_1centerbirad] + [H2O2;Y_rad_birad_trirad_quadrad] for rate rule [H2O2;Y_1centerbirad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: H_Abstraction""")
H298 (kcal/mol) = -25.07
S298 (cal/mol*K) = 0.31
G298 (kcal/mol) = -25.16
! Template reaction: H_Abstraction ! Flux pairs: OO(11), HO2(7); C2H4(165), C2H5(58); ! Estimated using average of templates [O/H/NonDeO;Y_1centerbirad] + [H2O2;Y_rad_birad_trirad_quadrad] for rate rule [H2O2;Y_1centerbirad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: H_Abstraction OO(11)+C2H4(165)=HO2(7)+C2H5(58) 1.419702e+07 1.661 8.142
437. HO2(7) + C2H5(58) ⇔ CCOO(29) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.3+6.3+6.3
Arrhenius(A=(1.36745e+07,'m^3/(mol*s)'), n=-0.263863, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.00481396807501, var=0.0768145972539, Tref=1000.0, N=3, correlation='Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Sp-4R!H-2R',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Sp-4R!H-2R Total Standard Deviation in ln(k): 0.567716674236 Exact match found for rate rule [Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Sp-4R!H-2R] Euclidian distance = 0 family: R_Recombination""")
H298 (kcal/mol) = -69.12
S298 (cal/mol*K) = -41.01
G298 (kcal/mol) = -56.90
! Template reaction: R_Recombination ! Flux pairs: C2H5(58), CCOO(29); HO2(7), CCOO(29); ! BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Sp-4R!H-2R ! Total Standard Deviation in ln(k): 0.567716674236 ! Exact match found for rate rule [Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Sp-4R!H-2R] ! Euclidian distance = 0 ! family: R_Recombination HO2(7)+C2H5(58)=CCOO(29) 1.367450e+13 -0.264 0.000
439. CH3O2(12) + C2H5(58) ⇔ CH2O2(18) + CC(14) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.2+2.6+3.9+4.7
Arrhenius(A=(1.29101e-09,'m^3/(mol*s)'), n=4.34, Ea=(29.3926,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C_pri;C_rad/H2/Cs\H3] for rate rule [C/H3/O;C_rad/H2/Cs\H3] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 3.0 family: H_Abstraction""")
H298 (kcal/mol) = -2.19
S298 (cal/mol*K) = -5.51
G298 (kcal/mol) = -0.55
! Template reaction: H_Abstraction ! Flux pairs: C2H5(58), CC(14); CH3O2(12), CH2O2(18); ! Estimated using template [C_pri;C_rad/H2/Cs\H3] for rate rule [C/H3/O;C_rad/H2/Cs\H3] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 3.0 ! family: H_Abstraction CH3O2(12)+C2H5(58)=CH2O2(18)+CC(14) 1.291012e-03 4.340 7.025
440. COO(15) + C2H4(165) ⇔ CH3O2(12) + C2H5(58) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.9+5.9+6.2+6.4
Arrhenius(A=(8.7e+12,'cm^3/(mol*s)'), n=0, Ea=(19.874,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [O/H/NonDeO;Y_1centerbirad] Euclidian distance = 0 family: H_Abstraction""")
H298 (kcal/mol) = -22.00
S298 (cal/mol*K) = 1.45
G298 (kcal/mol) = -22.43
! Template reaction: H_Abstraction ! Flux pairs: COO(15), CH3O2(12); C2H4(165), C2H5(58); ! Estimated using an average for rate rule [O/H/NonDeO;Y_1centerbirad] ! Euclidian distance = 0 ! family: H_Abstraction COO(15)+C2H4(165)=CH3O2(12)+C2H5(58) 8.700000e+12 0.000 4.750
441. CH3O2(12) + C2H5(58) ⇔ CCOOC(170) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.3+6.3+6.3
Arrhenius(A=(1.36745e+07,'m^3/(mol*s)'), n=-0.263863, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.00481396807501, var=0.0768145972539, Tref=1000.0, N=3, correlation='Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Sp-4R!H-2R',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Sp-4R!H-2R Total Standard Deviation in ln(k): 0.567716674236 Exact match found for rate rule [Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Sp-4R!H-2R] Euclidian distance = 0 family: R_Recombination""")
H298 (kcal/mol) = -72.19
S298 (cal/mol*K) = -42.15
G298 (kcal/mol) = -59.63
! Template reaction: R_Recombination ! Flux pairs: C2H5(58), CCOOC(170); CH3O2(12), CCOOC(170); ! BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Sp-4R!H-2R ! Total Standard Deviation in ln(k): 0.567716674236 ! Exact match found for rate rule [Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Sp-4R!H-2R] ! Euclidian distance = 0 ! family: R_Recombination CH3O2(12)+C2H5(58)=CCOOC(170) 1.367450e+13 -0.264 0.000
443. OH(D)(9) + C2H5(58) ⇔ H2O(35) + C2H4(165) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.8+7.8+7.8+7.8
Arrhenius(A=(6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Estimated using template [Xrad_H;O_pri_rad] for rate rule [C_rad_H;O_pri_rad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: H_Abstraction""")
H298 (kcal/mol) = -8.56
S298 (cal/mol*K) = -0.11
G298 (kcal/mol) = -8.53
! Template reaction: H_Abstraction ! Flux pairs: OH(D)(9), H2O(35); C2H5(58), C2H4(165); ! Estimated using template [Xrad_H;O_pri_rad] for rate rule [C_rad_H;O_pri_rad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: H_Abstraction OH(D)(9)+C2H5(58)=H2O(35)+C2H4(165) 6.000000e+13 0.000 0.000
444. OH(D)(9) + C2H5(58) ⇔ CCO(171) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.9+7.9+7.9+7.9
Arrhenius(A=(7.7e+13,'cm^3/(mol*s)','+|-',1e+13), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(400,'K'), comment="""Matched reaction 80 C2H5 + OH <=> C2H6O-2 in R_Recombination/training This reaction matched rate rule [Root_N-1R->H_N-1CNOS->N_1COS->O_2R->C_Ext-2C-R] family: R_Recombination""")
H298 (kcal/mol) = -95.34
S298 (cal/mol*K) = -36.65
G298 (kcal/mol) = -84.42
! Template reaction: R_Recombination ! Flux pairs: C2H5(58), CCO(171); OH(D)(9), CCO(171); ! Matched reaction 80 C2H5 + OH <=> C2H6O-2 in R_Recombination/training ! This reaction matched rate rule [Root_N-1R->H_N-1CNOS->N_1COS->O_2R->C_Ext-2C-R] ! family: R_Recombination OH(D)(9)+C2H5(58)=CCO(171) 7.700000e+13 0.000 0.000
445. CH3O(36) + C2H4(165) ⇔ CH2O(25) + C2H5(58) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+7.0+7.0+7.0
Arrhenius(A=(1.04587e+07,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Y_1centerbirad;O_Csrad] Euclidian distance = 0 family: Disproportionation""")
H298 (kcal/mol) = -78.72
S298 (cal/mol*K) = -5.51
G298 (kcal/mol) = -77.07
! Template reaction: Disproportionation ! Flux pairs: C2H4(165), C2H5(58); CH3O(36), CH2O(25); ! Estimated using an average for rate rule [Y_1centerbirad;O_Csrad] ! Euclidian distance = 0 ! family: Disproportionation CH3O(36)+C2H4(165)=CH2O(25)+C2H5(58) 1.045868e+13 0.000 0.000
446. CH3O(36) + C2H4(167) ⇔ CH2O(25) + C2H5(58) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.2+8.2+8.2+8.2
Arrhenius(A=(1.698e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), comment="""From training reaction 57 used for Y_rad;O_Csrad Exact match found for rate rule [Y_rad;O_Csrad] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -69.62
S298 (cal/mol*K) = -8.78
G298 (kcal/mol) = -67.00
! Template reaction: Disproportionation ! From training reaction 57 used for Y_rad;O_Csrad ! Exact match found for rate rule [Y_rad;O_Csrad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation CH3O(36)+C2H4(167)=CH2O(25)+C2H5(58) 1.698000e+14 0.000 0.000
447. CH3O(17) + C2H4(165) ⇔ CH2O(25) + C2H5(58) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.8+7.8+7.9+7.9
Arrhenius(A=(4.47038e+06,'m^3/(mol*s)'), n=0.375, Ea=(-0.93094,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Y_rad_birad_trirad_quadrad;Cmethyl_Orad] + [Y_1centerbirad;Cmethyl_Rrad] for rate rule [Y_1centerbirad;Cmethyl_Orad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 3.0 family: Disproportionation""")
H298 (kcal/mol) = -86.48
S298 (cal/mol*K) = -5.13
G298 (kcal/mol) = -84.95
! Template reaction: Disproportionation ! Estimated using average of templates [Y_rad_birad_trirad_quadrad;Cmethyl_Orad] + [Y_1centerbirad;Cmethyl_Rrad] for rate rule ! [Y_1centerbirad;Cmethyl_Orad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 3.0 ! family: Disproportionation CH3O(17)+C2H4(165)=CH2O(25)+C2H5(58) 4.470382e+12 0.375 -0.222
448. CH3O(17) + C2H4(167) ⇔ CH2O(25) + C2H5(58) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.0+8.0+8.0+8.0
Arrhenius(A=(1.086e+14,'cm^3/(mol*s)','*|/',3.16), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1000,'K'), comment="""Estimated using an average for rate rule [Y_rad;Cmethyl_Orad] Euclidian distance = 0 Multiplied by reaction path degeneracy 6.0 family: Disproportionation""")
H298 (kcal/mol) = -77.38
S298 (cal/mol*K) = -8.40
G298 (kcal/mol) = -74.87
! Template reaction: Disproportionation ! Estimated using an average for rate rule [Y_rad;Cmethyl_Orad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 6.0 ! family: Disproportionation CH3O(17)+C2H4(167)=CH2O(25)+C2H5(58) 1.086000e+14 0.000 0.000
449. CH2O(25) + C2H5(58) ⇔ C3H7O(172) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.5+4.6+5.6+6.1
Arrhenius(A=(0.00237954,'m^3/(mol*s)'), n=2.8542, Ea=(24.9858,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [R_R;CsJ-CsHH] + [Od_CO-HH;YJ] for rate rule [Od_CO-HH;CsJ-CsHH] Euclidian distance = 3.0 family: R_Addition_MultipleBond""")
H298 (kcal/mol) = -10.14
S298 (cal/mol*K) = -35.30
G298 (kcal/mol) = 0.38
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C2H5(58), C3H7O(172); CH2O(25), C3H7O(172); ! Estimated using average of templates [R_R;CsJ-CsHH] + [Od_CO-HH;YJ] for rate rule [Od_CO-HH;CsJ-CsHH] ! Euclidian distance = 3.0 ! family: R_Addition_MultipleBond CH2O(25)+C2H5(58)=C3H7O(172) 2.379537e+03 2.854 5.972
450. CH2O(25) + C2H5(58) ⇔ C3H7O(173) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.0+3.4+3.9+4.2
Arrhenius(A=(7.94e+10,'cm^3/(mol*s)'), n=0, Ea=(28.0328,'kJ/mol'), T0=(1,'K'), Tmin=(333,'K'), Tmax=(363,'K'), comment="""Matched reaction 2759 CH2O + C2H5 <=> C3H7O-3 in R_Addition_MultipleBond/training This reaction matched rate rule [CO-HH_O;CsJ-CsHH] family: R_Addition_MultipleBond""")
H298 (kcal/mol) = -11.71
S298 (cal/mol*K) = -34.67
G298 (kcal/mol) = -1.38
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C2H5(58), C3H7O(173); CH2O(25), C3H7O(173); ! Matched reaction 2759 CH2O + C2H5 <=> C3H7O-3 in R_Addition_MultipleBond/training ! This reaction matched rate rule [CO-HH_O;CsJ-CsHH] ! family: R_Addition_MultipleBond CH2O(25)+C2H5(58)=C3H7O(173) 7.940000e+10 0.000 6.700
451. CHO(34) + C2H5(58) ⇔ CO(33) + CC(14) CO_Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.2+4.4+5.5+6.0
Arrhenius(A=(4.3e+13,'cm^3/(mol*s)'), n=0, Ea=(14641.3,'cal/mol'), T0=(1,'K'), comment="""Matched reaction 12 C2H5 + HCO <=> C2H6 + CO in CO_Disproportionation/training This reaction matched rate rule [C_rad/H2/Cs;HCO] family: CO_Disproportionation Ea raised from 0.0 to 61.3 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 14.71
S298 (cal/mol*K) = -19.55
G298 (kcal/mol) = 20.54
! Template reaction: CO_Disproportionation ! Flux pairs: CHO(34), CO(33); C2H5(58), CC(14); ! Matched reaction 12 C2H5 + HCO <=> C2H6 + CO in CO_Disproportionation/training ! This reaction matched rate rule [C_rad/H2/Cs;HCO] ! family: CO_Disproportionation ! Ea raised from 0.0 to 61.3 kJ/mol to match endothermicity of reaction. CHO(34)+C2H5(58)=CO(33)+CC(14) 4.300000e+13 0.000 14.641
453. CH2O(62) + C2H4(165) ⇔ CHO(34) + C2H5(58) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+7.2+7.4+7.6
Arrhenius(A=(330,'m^3/(mol*s)'), n=1.5, Ea=(-3.72376,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Y_1centerbirad;XH_s_Rbirad] Euclidian distance = 0 family: Disproportionation""")
H298 (kcal/mol) = -99.53
S298 (cal/mol*K) = -3.42
G298 (kcal/mol) = -98.51
! Template reaction: Disproportionation ! Flux pairs: C2H4(165), C2H5(58); CH2O(62), CHO(34); ! Estimated using an average for rate rule [Y_1centerbirad;XH_s_Rbirad] ! Euclidian distance = 0 ! family: Disproportionation CH2O(62)+C2H4(165)=CHO(34)+C2H5(58) 3.300000e+08 1.500 -0.890
454. CH2O(62) + C2H4(167) ⇔ CHO(34) + C2H5(58) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+7.1+7.4+7.6
Arrhenius(A=(12.1534,'m^3/(mol*s)'), n=1.92811, Ea=(-4.76984,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Y_rad;XH_s_Rbirad] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -90.43
S298 (cal/mol*K) = -6.69
G298 (kcal/mol) = -88.44
! Template reaction: Disproportionation ! Estimated using an average for rate rule [Y_rad;XH_s_Rbirad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation CH2O(62)+C2H4(167)=CHO(34)+C2H5(58) 1.215337e+07 1.928 -1.140
455. CO(61) + CC(14) ⇔ CHO(34) + C2H5(58) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.2+5.1+6.2+6.8
Arrhenius(A=(115724,'m^3/(mol*s)'), n=0.933333, Ea=(51.9937,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C/H3/Cs\H3;Y_1centerbirad] Euclidian distance = 0 Multiplied by reaction path degeneracy 6.0 family: H_Abstraction""")
H298 (kcal/mol) = -48.08
S298 (cal/mol*K) = 2.99
G298 (kcal/mol) = -48.97
! Template reaction: H_Abstraction ! Flux pairs: CC(14), C2H5(58); CO(61), CHO(34); ! Estimated using an average for rate rule [C/H3/Cs\H3;Y_1centerbirad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 6.0 ! family: H_Abstraction CO(61)+CC(14)=CHO(34)+C2H5(58) 1.157245e+11 0.933 12.427
456. CH2O(25) + C2H4(165) ⇔ CHO(34) + C2H5(58) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.9+5.3+5.4+5.5
Arrhenius(A=(50126.2,'m^3/(mol*s)'), n=0.285, Ea=(5.7739,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [CO_pri;Y_1centerbirad] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: H_Abstraction""")
H298 (kcal/mol) = -21.75
S298 (cal/mol*K) = 2.60
G298 (kcal/mol) = -22.52
! Template reaction: H_Abstraction ! Flux pairs: CH2O(25), CHO(34); C2H4(165), C2H5(58); ! Estimated using an average for rate rule [CO_pri;Y_1centerbirad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: H_Abstraction CH2O(25)+C2H4(165)=CHO(34)+C2H5(58) 5.012624e+10 0.285 1.380
457. CHO(34) + C2H5(58) ⇔ C3H6O(174) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.3+7.3+7.3+7.3
Arrhenius(A=(1.81e+13,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Matched reaction 78 C2H5 + CHO <=> C3H6O-2 in R_Recombination/training This reaction matched rate rule [Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Sp-3R!H-2R_3R!H->C_2R->C_Ext-1C-R_N-4R!H->C] family: R_Recombination""")
H298 (kcal/mol) = -83.83
S298 (cal/mol*K) = -40.91
G298 (kcal/mol) = -71.63
! Template reaction: R_Recombination ! Flux pairs: C2H5(58), C3H6O(174); CHO(34), C3H6O(174); ! Matched reaction 78 C2H5 + CHO <=> C3H6O-2 in R_Recombination/training ! This reaction matched rate rule [Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Sp-3R!H-2R_3R!H->C_2R->C_Ext-1C-R_N-4R!H->C] ! family: R_Recombination CHO(34)+C2H5(58)=C3H6O(174) 1.810000e+13 0.000 0.000
458. CHO3(63) + C2H5(58) ⇔ CH2O3(65) + C2H4(166) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.5+7.6+7.8+7.9
Arrhenius(A=(30034.5,'m^3/(mol*s)'), n=1.00875, Ea=(-2.5104,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [O_rad;Cmethyl_Csrad] + [O_rad/NonDeO;XH_s_Rrad] for rate rule [O_rad/NonDeO;Cmethyl_Csrad] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 3.0 family: Disproportionation""")
H298 (kcal/mol) = -62.30
S298 (cal/mol*K) = -7.62
G298 (kcal/mol) = -60.03
! Template reaction: Disproportionation ! Flux pairs: C2H5(58), C2H4(166); CHO3(63), CH2O3(65); ! Estimated using average of templates [O_rad;Cmethyl_Csrad] + [O_rad/NonDeO;XH_s_Rrad] for rate rule [O_rad/NonDeO;Cmethyl_Csrad] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 3.0 ! family: Disproportionation CHO3(63)+C2H5(58)=CH2O3(65)+C2H4(166) 3.003453e+10 1.009 -0.600
459. CH2O3(76) + C2H4(165) ⇔ CHO3(63) + C2H5(58) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+7.0+7.0+7.0
Arrhenius(A=(1.04587e+07,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Y_1centerbirad;O_Csrad] Euclidian distance = 0 family: Disproportionation""")
H298 (kcal/mol) = -106.30
S298 (cal/mol*K) = -6.39
G298 (kcal/mol) = -104.40
! Template reaction: Disproportionation ! Flux pairs: C2H4(165), C2H5(58); CH2O3(76), CHO3(63); ! Estimated using an average for rate rule [Y_1centerbirad;O_Csrad] ! Euclidian distance = 0 ! family: Disproportionation CH2O3(76)+C2H4(165)=CHO3(63)+C2H5(58) 1.045868e+13 0.000 0.000
460. CH2O3(76) + C2H4(167) ⇔ CHO3(63) + C2H5(58) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.2+8.2+8.2+8.2
Arrhenius(A=(1.698e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), comment="""From training reaction 57 used for Y_rad;O_Csrad Exact match found for rate rule [Y_rad;O_Csrad] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -97.20
S298 (cal/mol*K) = -9.66
G298 (kcal/mol) = -94.32
! Template reaction: Disproportionation ! From training reaction 57 used for Y_rad;O_Csrad ! Exact match found for rate rule [Y_rad;O_Csrad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation CH2O3(76)+C2H4(167)=CHO3(63)+C2H5(58) 1.698000e+14 0.000 0.000
461. CH2O3(39) + C2H4(165) ⇔ CHO3(63) + C2H5(58) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.6+6.6+6.6+6.6
Arrhenius(A=(3.62e+06,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_1centerbirad;C/H2/Nd_Rrad] for rate rule [Y_1centerbirad;C/H2/Nd_Orad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -114.90
S298 (cal/mol*K) = -2.97
G298 (kcal/mol) = -114.02
! Template reaction: Disproportionation ! Estimated using template [Y_1centerbirad;C/H2/Nd_Rrad] for rate rule [Y_1centerbirad;C/H2/Nd_Orad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation CH2O3(39)+C2H4(165)=CHO3(63)+C2H5(58) 3.620000e+12 0.000 0.000
462. CH2O3(39) + C2H4(167) ⇔ CHO3(63) + C2H5(58) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+6.9+6.9+6.9
Arrhenius(A=(1.7148e+06,'m^3/(mol*s)'), n=0.199514, Ea=(-0.41901,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;C/H2/Nd_Rrad] for rate rule [Y_rad;C/H2/Nd_Orad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 4.0 family: Disproportionation""")
H298 (kcal/mol) = -105.80
S298 (cal/mol*K) = -6.24
G298 (kcal/mol) = -103.94
! Template reaction: Disproportionation ! Estimated using template [Y_rad;C/H2/Nd_Rrad] for rate rule [Y_rad;C/H2/Nd_Orad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 4.0 ! family: Disproportionation CH2O3(39)+C2H4(167)=CHO3(63)+C2H5(58) 1.714799e+12 0.200 -0.100
463. CO3t2(74) + CC(14) ⇔ CHO3(63) + C2H5(58) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -12.3-2.5+1.0+2.8
Arrhenius(A=(18120,'cm^3/(mol*s)','*|/',5), n=2.75, Ea=(172.52,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using an average for rate rule [C/H3/Cs\H3;CO_rad/NonDe] Euclidian distance = 0 Multiplied by reaction path degeneracy 6.0 family: H_Abstraction""")
H298 (kcal/mol) = -23.62
S298 (cal/mol*K) = 4.54
G298 (kcal/mol) = -24.97
! Template reaction: H_Abstraction ! Flux pairs: CC(14), C2H5(58); CO3t2(74), CHO3(63); ! Estimated using an average for rate rule [C/H3/Cs\H3;CO_rad/NonDe] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 6.0 ! family: H_Abstraction CO3t2(74)+CC(14)=CHO3(63)+C2H5(58) 1.812000e+04 2.750 41.233
464. CH2O3(65) + C2H4(165) ⇔ CHO3(63) + C2H5(58) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.9+5.9+6.2+6.4
Arrhenius(A=(8.7e+12,'cm^3/(mol*s)'), n=0, Ea=(19.874,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [O/H/NonDeO;Y_1centerbirad] Euclidian distance = 0 family: H_Abstraction""")
H298 (kcal/mol) = -11.87
S298 (cal/mol*K) = 1.45
G298 (kcal/mol) = -12.30
! Template reaction: H_Abstraction ! Flux pairs: CH2O3(65), CHO3(63); C2H4(165), C2H5(58); ! Estimated using an average for rate rule [O/H/NonDeO;Y_1centerbirad] ! Euclidian distance = 0 ! family: H_Abstraction CH2O3(65)+C2H4(165)=CHO3(63)+C2H5(58) 8.700000e+12 0.000 4.750
465. CHO3(63) + C2H5(58) ⇔ S(175) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.7+2.6+4.2+5.1
Arrhenius(A=(3.11777,'m^3/(mol*s)'), n=1.9642, Ea=(71.6571,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [R_R;CsJ-CsHH] + [Od_CO-NdH;YJ] for rate rule [Od_CO-NdH;CsJ-CsHH] Euclidian distance = 3.0 family: R_Addition_MultipleBond Ea raised from 71.6 to 71.7 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 17.12
S298 (cal/mol*K) = -35.75
G298 (kcal/mol) = 27.78
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C2H5(58), S(175); CHO3(63), S(175); ! Estimated using average of templates [R_R;CsJ-CsHH] + [Od_CO-NdH;YJ] for rate rule [Od_CO-NdH;CsJ-CsHH] ! Euclidian distance = 3.0 ! family: R_Addition_MultipleBond ! Ea raised from 71.6 to 71.7 kJ/mol to match endothermicity of reaction. CHO3(63)+C2H5(58)=S(175) 3.117773e+06 1.964 17.126
466. CHO3(63) + C2H5(58) ⇔ S(176) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.9+2.0+3.0+3.4
Arrhenius(A=(7.94e+10,'cm^3/(mol*s)'), n=0, Ea=(55.6016,'kJ/mol'), T0=(1,'K'), Tmin=(333,'K'), Tmax=(363,'K'), comment="""Estimated using template [CO_O;CsJ-CsHH] for rate rule [CO-NdH_O;CsJ-CsHH] Euclidian distance = 1.0 family: R_Addition_MultipleBond Ea raised from 53.8 to 55.6 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 12.85
S298 (cal/mol*K) = -32.27
G298 (kcal/mol) = 22.47
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C2H5(58), S(176); CHO3(63), S(176); ! Estimated using template [CO_O;CsJ-CsHH] for rate rule [CO-NdH_O;CsJ-CsHH] ! Euclidian distance = 1.0 ! family: R_Addition_MultipleBond ! Ea raised from 53.8 to 55.6 kJ/mol to match endothermicity of reaction. CHO3(63)+C2H5(58)=S(176) 7.940000e+10 0.000 13.289
467. CHO3(63) + C2H5(58) ⇔ S(177) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.3+6.3+6.3
Arrhenius(A=(1.36745e+07,'m^3/(mol*s)'), n=-0.263863, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.00481396807501, var=0.0768145972539, Tref=1000.0, N=3, correlation='Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Sp-4R!H-2R',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Sp-4R!H-2R Total Standard Deviation in ln(k): 0.567716674236 Exact match found for rate rule [Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Sp-4R!H-2R] Euclidian distance = 0 family: R_Recombination""")
H298 (kcal/mol) = -82.32
S298 (cal/mol*K) = -42.15
G298 (kcal/mol) = -69.76
! Template reaction: R_Recombination ! Flux pairs: C2H5(58), S(177); CHO3(63), S(177); ! BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Sp-4R!H-2R ! Total Standard Deviation in ln(k): 0.567716674236 ! Exact match found for rate rule [Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Sp-4R!H-2R] ! Euclidian distance = 0 ! family: R_Recombination CHO3(63)+C2H5(58)=S(177) 1.367450e+13 -0.264 0.000
468. CO2(114) + C2H5(58) ⇔ S(178) 1,3_Insertion_CO2
T/[K] 500100015002000
log10(k/[mole,m,s]) -36.5-14.6-7.1-3.3
Arrhenius(A=(0.116,'m^3/(mol*s)'), n=2.49917, Ea=(405.325,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [CO2;R_H] + [CO2_Od;RR'] for rate rule [CO2_Od;R_H] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 6.0 family: 1,3_Insertion_CO2""")
H298 (kcal/mol) = 22.68
S298 (cal/mol*K) = -30.89
G298 (kcal/mol) = 31.88
! Template reaction: 1,3_Insertion_CO2 ! Flux pairs: C2H5(58), S(178); CO2(114), S(178); ! Estimated using average of templates [CO2;R_H] + [CO2_Od;RR'] for rate rule [CO2_Od;R_H] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 6.0 ! family: 1,3_Insertion_CO2 CO2(114)+C2H5(58)=S(178) 1.160004e+05 2.499 96.875
469. CO2(114) + C2H5(58) ⇔ S(179) 1,3_Insertion_CO2
T/[K] 500100015002000
log10(k/[mole,m,s]) -26.6-9.5-3.6-0.6
Arrhenius(A=(30.7217,'m^3/(mol*s)'), n=1.86833, Ea=(316.938,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [CO2_Cdd;R_H] Euclidian distance = 0 Multiplied by reaction path degeneracy 6.0 family: 1,3_Insertion_CO2""")
H298 (kcal/mol) = 8.24
S298 (cal/mol*K) = -30.47
G298 (kcal/mol) = 17.32
! Template reaction: 1,3_Insertion_CO2 ! Flux pairs: C2H5(58), S(179); CO2(114), S(179); ! Estimated using an average for rate rule [CO2_Cdd;R_H] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 6.0 ! family: 1,3_Insertion_CO2 CO2(114)+C2H5(58)=S(179) 3.072167e+07 1.868 75.750
470. CHO2(133) + C2H4(165) ⇔ CO2(114) + C2H5(58) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+6.9+7.0+7.1
Arrhenius(A=(163881,'m^3/(mol*s)'), n=0.5625, Ea=(-0.56484,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_1centerbirad;O_Rrad] for rate rule [Y_1centerbirad;O_COrad] Euclidian distance = 1.0 family: Disproportionation""")
H298 (kcal/mol) = -110.69
S298 (cal/mol*K) = -8.06
G298 (kcal/mol) = -108.29
! Template reaction: Disproportionation ! Flux pairs: C2H4(165), C2H5(58); CHO2(133), CO2(114); ! Estimated using template [Y_1centerbirad;O_Rrad] for rate rule [Y_1centerbirad;O_COrad] ! Euclidian distance = 1.0 ! family: Disproportionation CHO2(133)+C2H4(165)=CO2(114)+C2H5(58) 1.638813e+11 0.562 -0.135
471. CHO2(133) + C2H4(167) ⇔ CO2(114) + C2H5(58) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+7.3+7.4+7.5
Arrhenius(A=(43158.4,'m^3/(mol*s)'), n=0.872005, Ea=(-0.430616,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;O_Rrad] for rate rule [Y_rad;O_COrad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -101.59
S298 (cal/mol*K) = -11.33
G298 (kcal/mol) = -98.21
! Template reaction: Disproportionation ! Estimated using template [Y_rad;O_Rrad] for rate rule [Y_rad;O_COrad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation CHO2(133)+C2H4(167)=CO2(114)+C2H5(58) 4.315842e+10 0.872 -0.103
472. CHO2(70) + C2H4(165) ⇔ CO2(114) + C2H5(58) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+6.9+7.0+7.1
Arrhenius(A=(69256.1,'m^3/(mol*s)'), n=0.677083, Ea=(-0.978591,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_1centerbirad;XH_s_Rrad] for rate rule [Y_1centerbirad;COpri_Orad] Euclidian distance = 2.0 family: Disproportionation""")
H298 (kcal/mol) = -113.94
S298 (cal/mol*K) = -6.70
G298 (kcal/mol) = -111.94
! Template reaction: Disproportionation ! Estimated using template [Y_1centerbirad;XH_s_Rrad] for rate rule [Y_1centerbirad;COpri_Orad] ! Euclidian distance = 2.0 ! family: Disproportionation CHO2(70)+C2H4(165)=CO2(114)+C2H5(58) 6.925605e+10 0.677 -0.234
473. CHO2(70) + C2H4(167) ⇔ CO2(114) + C2H5(58) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.5+6.7+6.9+7.0
Arrhenius(A=(132201,'m^3/(mol*s)'), n=0.573402, Ea=(1.80715,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;XH_s_Rrad] for rate rule [Y_rad;COpri_Orad] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -104.84
S298 (cal/mol*K) = -9.97
G298 (kcal/mol) = -101.87
! Template reaction: Disproportionation ! Estimated using template [Y_rad;XH_s_Rrad] for rate rule [Y_rad;COpri_Orad] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation CHO2(70)+C2H4(167)=CO2(114)+C2H5(58) 1.322006e+11 0.573 0.432
474. CO2(114) + C2H5(58) ⇔ S(180) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -4.3+0.9+2.8+3.9
Arrhenius(A=(0.00486026,'m^3/(mol*s)'), n=2.5384, Ea=(84.6245,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R_R;CsJ-CsHH] for rate rule [Od_Cdd-O2d;CsJ-CsHH] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond Ea raised from 81.1 to 84.6 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 19.39
S298 (cal/mol*K) = -32.61
G298 (kcal/mol) = 29.11
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C2H5(58), S(180); CO2(114), S(180); ! Estimated using template [R_R;CsJ-CsHH] for rate rule [Od_Cdd-O2d;CsJ-CsHH] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 2.0 ! family: R_Addition_MultipleBond ! Ea raised from 81.1 to 84.6 kJ/mol to match endothermicity of reaction. CO2(114)+C2H5(58)=S(180) 4.860255e+03 2.538 20.226
475. CO2(114) + C2H5(58) ⇔ S(181) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.2+3.1+4.4+5.0
Arrhenius(A=(8.04,'m^3/(mol*s)'), n=1.68, Ea=(54.1828,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cdd_Od;CsJ] for rate rule [CO2;CsJ-CsHH] Euclidian distance = 1.4142135623730951 family: R_Addition_MultipleBond""")
H298 (kcal/mol) = 11.32
S298 (cal/mol*K) = -33.20
G298 (kcal/mol) = 21.22
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C2H5(58), S(181); CO2(114), S(181); ! Estimated using template [Cdd_Od;CsJ] for rate rule [CO2;CsJ-CsHH] ! Euclidian distance = 1.4142135623730951 ! family: R_Addition_MultipleBond CO2(114)+C2H5(58)=S(181) 8.040000e+06 1.680 12.950
477. C2H4(165) + CC(14) ⇔ C2H5(58) + C2H5(58) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.2+5.1+6.2+6.8
Arrhenius(A=(115724,'m^3/(mol*s)'), n=0.933333, Ea=(51.9937,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C/H3/Cs\H3;Y_1centerbirad] Euclidian distance = 0 Multiplied by reaction path degeneracy 6.0 family: H_Abstraction""")
H298 (kcal/mol) = -9.10
S298 (cal/mol*K) = 6.03
G298 (kcal/mol) = -10.90
! Template reaction: H_Abstraction ! Flux pairs: CC(14), C2H5(58); C2H4(165), C2H5(58); ! Estimated using an average for rate rule [C/H3/Cs\H3;Y_1centerbirad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 6.0 ! family: H_Abstraction C2H4(165)+CC(14)=C2H5(58)+C2H5(58) 1.157245e+11 0.933 12.427
478. C2H5(58) + C2H5(58) ⇔ CCCC(182) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+6.8+6.7+6.6
Arrhenius(A=(8.73e+14,'cm^3/(mol*s)'), n=-0.699, Ea=(-3.2,'cal/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(2000,'K'), comment="""Matched reaction 11 C2H5 + C2H5 <=> C4H10 in R_Recombination/training This reaction matched rate rule [Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Sp-3R!H-2R_3R!H->C_2R->C_Ext-1C-R_4R!H->C] family: R_Recombination""")
H298 (kcal/mol) = -87.45
S298 (cal/mol*K) = -45.82
G298 (kcal/mol) = -73.80
! Template reaction: R_Recombination ! Flux pairs: C2H5(58), CCCC(182); C2H5(58), CCCC(182); ! Matched reaction 11 C2H5 + C2H5 <=> C4H10 in R_Recombination/training ! This reaction matched rate rule [Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Sp-3R!H-2R_3R!H->C_2R->C_Ext-1C-R_4R!H->C] ! family: R_Recombination C2H5(58)+C2H5(58)=CCCC(182) 8.730000e+14 -0.699 -0.003
480. C2H4(184) ⇔ C2H4(166) Singlet_Carbene_Intra_Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+9.1+9.9+10.2
Arrhenius(A=(1.84394e+15,'s^-1'), n=-1.07844, Ea=(56.8484,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [CsJ2-C;singletcarbene;CH] for rate rule [CsJ2-C;CsJ2H;CH3] Euclidian distance = 1.4142135623730951 Multiplied by reaction path degeneracy 3.0 family: Singlet_Carbene_Intra_Disproportionation""")
H298 (kcal/mol) = -74.95
S298 (cal/mol*K) = -5.45
G298 (kcal/mol) = -73.33
! Template reaction: Singlet_Carbene_Intra_Disproportionation ! Flux pairs: C2H4(184), C2H4(166); ! Estimated using template [CsJ2-C;singletcarbene;CH] for rate rule [CsJ2-C;CsJ2H;CH3] ! Euclidian distance = 1.4142135623730951 ! Multiplied by reaction path degeneracy 3.0 ! family: Singlet_Carbene_Intra_Disproportionation C2H4(184)=C2H4(166) 1.843941e+15 -1.078 13.587
482. oxygen(2) + C2H4(166) ⇔ S(185) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -10.9-2.4+0.7+2.4
Arrhenius(A=(444,'cm^3/(mol*s)'), n=2.9, Ea=(147.379,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Matched reaction 2807 C2H4 + O2 <=> C2H4O2 in R_Addition_MultipleBond/training This reaction matched rate rule [Cds-HH_Cds-HH;O2b] family: R_Addition_MultipleBond Ea raised from 132.2 to 147.4 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 34.64
S298 (cal/mol*K) = -23.33
G298 (kcal/mol) = 41.59
! Template reaction: R_Addition_MultipleBond ! Flux pairs: oxygen(2), S(185); C2H4(166), S(185); ! Matched reaction 2807 C2H4 + O2 <=> C2H4O2 in R_Addition_MultipleBond/training ! This reaction matched rate rule [Cds-HH_Cds-HH;O2b] ! family: R_Addition_MultipleBond ! Ea raised from 132.2 to 147.4 kJ/mol to match endothermicity of reaction. oxygen(2)+C2H4(166)=S(185) 4.440000e+02 2.900 35.224
486. S(168) ⇔ HO2(7) + C2H4(166) HO2_Elimination_from_PeroxyRadical
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.8+6.2+8.7+10.0
Arrhenius(A=(4.68e+07,'s^-1'), n=1.69, Ea=(124.683,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Matched reaction 2 C2H5O2 <=> C2H4 + HO2 in HO2_Elimination_from_PeroxyRadical/training This reaction matched rate rule [R2OO_2H_2H] family: HO2_Elimination_from_PeroxyRadical""")
H298 (kcal/mol) = 16.95
S298 (cal/mol*K) = 33.39
G298 (kcal/mol) = 7.00
! Template reaction: HO2_Elimination_from_PeroxyRadical ! Flux pairs: S(168), HO2(7); S(168), C2H4(166); ! Matched reaction 2 C2H5O2 <=> C2H4 + HO2 in HO2_Elimination_from_PeroxyRadical/training ! This reaction matched rate rule [R2OO_2H_2H] ! family: HO2_Elimination_from_PeroxyRadical S(168)=HO2(7)+C2H4(166) 4.680000e+07 1.690 29.800
488. HO2(7) + C2H4(166) ⇔ S(187) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.3+3.1+4.5+5.3
Arrhenius(A=(71.2,'cm^3/(mol*s)'), n=3.22, Ea=(46.4424,'kJ/mol'), T0=(1,'K'), Tmin=(400,'K'), Tmax=(1100,'K'), comment="""Matched reaction 2769 HO2 + C2H4 <=> C2H5O2 in R_Addition_MultipleBond/training This reaction matched rate rule [Cds-HH_Cds-HH;OJ-O2s] family: R_Addition_MultipleBond""")
H298 (kcal/mol) = -1.89
S298 (cal/mol*K) = -29.26
G298 (kcal/mol) = 6.83
! Template reaction: R_Addition_MultipleBond ! Flux pairs: HO2(7), S(187); C2H4(166), S(187); ! Matched reaction 2769 HO2 + C2H4 <=> C2H5O2 in R_Addition_MultipleBond/training ! This reaction matched rate rule [Cds-HH_Cds-HH;OJ-O2s] ! family: R_Addition_MultipleBond HO2(7)+C2H4(166)=S(187) 7.120000e+01 3.220 11.100
489. CH2O2(18) + C2H5(58) ⇔ CH3O2(12) + C2H4(166) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.9+6.9+6.9+6.9
Arrhenius(A=(8.67e+12,'cm^3/(mol*s)','*|/',5), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 8 used for C_rad/H2/O;Cmethyl_Csrad Exact match found for rate rule [C_rad/H2/O;Cmethyl_Csrad] Euclidian distance = 0 Multiplied by reaction path degeneracy 3.0 family: Disproportionation""")
H298 (kcal/mol) = -62.88
S298 (cal/mol*K) = -6.69
G298 (kcal/mol) = -60.89
! Template reaction: Disproportionation ! Flux pairs: CH2O2(18), CH3O2(12); C2H5(58), C2H4(166); ! From training reaction 8 used for C_rad/H2/O;Cmethyl_Csrad ! Exact match found for rate rule [C_rad/H2/O;Cmethyl_Csrad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 3.0 ! family: Disproportionation CH2O2(18)+C2H5(58)=CH3O2(12)+C2H4(166) 8.670000e+12 0.000 0.000
491. CH3O2(12) + C2H4(166) ⇔ S(188) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.3+3.1+4.5+5.3
Arrhenius(A=(71.2,'cm^3/(mol*s)'), n=3.22, Ea=(46.4424,'kJ/mol'), T0=(1,'K'), Tmin=(400,'K'), Tmax=(1100,'K'), comment="""From training reaction 2769 used for Cds-HH_Cds-HH;OJ-O2s Exact match found for rate rule [Cds-HH_Cds-HH;OJ-O2s] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond""")
H298 (kcal/mol) = -4.96
S298 (cal/mol*K) = -30.40
G298 (kcal/mol) = 4.10
! Template reaction: R_Addition_MultipleBond ! Flux pairs: CH3O2(12), S(188); C2H4(166), S(188); ! From training reaction 2769 used for Cds-HH_Cds-HH;OJ-O2s ! Exact match found for rate rule [Cds-HH_Cds-HH;OJ-O2s] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: R_Addition_MultipleBond CH3O2(12)+C2H4(166)=S(188) 7.120000e+01 3.220 11.100
492. H(6) + C2H4(166) ⇔ H2(4) + C2H3(183) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.2+4.8+6.2+7.1
Arrhenius(A=(240,'cm^3/(mol*s)'), n=3.62, Ea=(11266,'cal/mol'), T0=(1,'K'), comment="""Matched reaction 217 C2H4 + H <=> C2H3_p + H2_p in H_Abstraction/training This reaction matched rate rule [Cd/H2/NonDeC;H_rad] family: H_Abstraction""")
H298 (kcal/mol) = 6.99
S298 (cal/mol*K) = 7.96
G298 (kcal/mol) = 4.62
! Template reaction: H_Abstraction ! Flux pairs: H(6), H2(4); C2H4(166), C2H3(183); ! Matched reaction 217 C2H4 + H <=> C2H3_p + H2_p in H_Abstraction/training ! This reaction matched rate rule [Cd/H2/NonDeC;H_rad] ! family: H_Abstraction H(6)+C2H4(166)=H2(4)+C2H3(183) 2.400000e+02 3.620 11.266
496. C3H6O(190) ⇔ CH2O(25) + C2H4(166) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -53.37
S298 (cal/mol*K) = 23.85
G298 (kcal/mol) = -60.47
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C3H6O(190), C2H4(166); C3H6O(190), CH2O(25); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission C3H6O(190)=CH2O(25)+C2H4(166) 5.000000e+12 0.000 0.000
497. C3H6O(191) ⇔ CH2O(25) + C2H4(166) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -56.61
S298 (cal/mol*K) = 25.64
G298 (kcal/mol) = -64.25
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C3H6O(191), C2H4(166); C3H6O(191), CH2O(25); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission C3H6O(191)=CH2O(25)+C2H4(166) 5.000000e+12 0.000 0.000
498. CH2O(25) + C2H4(166) ⇔ C3H6O(192) 2+2_cycloaddition_Cd
T/[K] 500100015002000
log10(k/[mole,m,s]) -18.5-6.2-2.0+0.2
Arrhenius(A=(4.66e+06,'cm^3/(mol*s)','*|/',5), n=1.65, Ea=(226.564,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Matched reaction 1 CH2O + C2H4 <=> C3H6O in 2+2_cycloaddition_Cd/training This reaction matched rate rule [db_2H_2H;mb_CO_2H] family: 2+2_cycloaddition_Cd""")
H298 (kcal/mol) = -6.38
S298 (cal/mol*K) = -40.95
G298 (kcal/mol) = 5.82
! Template reaction: 2+2_cycloaddition_Cd ! Flux pairs: CH2O(25), C3H6O(192); C2H4(166), C3H6O(192); ! Matched reaction 1 CH2O + C2H4 <=> C3H6O in 2+2_cycloaddition_Cd/training ! This reaction matched rate rule [db_2H_2H;mb_CO_2H] ! family: 2+2_cycloaddition_Cd CH2O(25)+C2H4(166)=C3H6O(192) 4.660000e+06 1.650 54.150
499. CH3O(36) + C2H3(183) ⇔ CH2O(25) + C2H4(166) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.5+7.5+7.5+7.5
Arrhenius(A=(3.01e+13,'cm^3/(mol*s)','*|/',2.5), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Matched reaction 63 CH3O + C2H3-2 <=> C2H4-2 + CH2O in Disproportionation/training This reaction matched rate rule [Cd_pri_rad;O_Csrad] family: Disproportionation""")
H298 (kcal/mol) = -79.72
S298 (cal/mol*K) = -10.89
G298 (kcal/mol) = -76.47
! Template reaction: Disproportionation ! Matched reaction 63 CH3O + C2H3-2 <=> C2H4-2 + CH2O in Disproportionation/training ! This reaction matched rate rule [Cd_pri_rad;O_Csrad] ! family: Disproportionation CH3O(36)+C2H3(183)=CH2O(25)+C2H4(166) 3.010000e+13 0.000 0.000
501. H2O(35) + C2H4(166) ⇔ CCO(171) 1,3_Insertion_ROR
T/[K] 500100015002000
log10(k/[mole,m,s]) -18.5-6.0-1.6+0.7
Arrhenius(A=(588,'cm^3/(mol*s)'), n=2.94, Ea=(222.17,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Matched reaction 7 H2O + C2H4 <=> C2H6O in 1,3_Insertion_ROR/training This reaction matched rate rule [Cd/unsub_Cd/unsub;H_OH] family: 1,3_Insertion_ROR""")
H298 (kcal/mol) = -12.60
S298 (cal/mol*K) = -30.37
G298 (kcal/mol) = -3.55
! Template reaction: 1,3_Insertion_ROR ! Flux pairs: H2O(35), CCO(171); C2H4(166), CCO(171); ! Matched reaction 7 H2O + C2H4 <=> C2H6O in 1,3_Insertion_ROR/training ! This reaction matched rate rule [Cd/unsub_Cd/unsub;H_OH] ! family: 1,3_Insertion_ROR H2O(35)+C2H4(166)=CCO(171) 5.880000e+02 2.940 53.100
503. O(T)(10) + C2H4(166) ⇔ C2H4O(193) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.7+7.0+7.1
Arrhenius(A=(8.84e+07,'cm^3/(mol*s)'), n=1.55, Ea=(-2.9288,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Matched reaction 2801 C2H4 + O <=> C2H4O-3 in R_Addition_MultipleBond/training This reaction matched rate rule [Cds-HH_Cds-HH;O_atom_triplet] family: R_Addition_MultipleBond""")
H298 (kcal/mol) = -25.55
S298 (cal/mol*K) = -20.61
G298 (kcal/mol) = -19.41
! Template reaction: R_Addition_MultipleBond ! Flux pairs: O(T)(10), C2H4O(193); C2H4(166), C2H4O(193); ! Matched reaction 2801 C2H4 + O <=> C2H4O-3 in R_Addition_MultipleBond/training ! This reaction matched rate rule [Cds-HH_Cds-HH;O_atom_triplet] ! family: R_Addition_MultipleBond O(T)(10)+C2H4(166)=C2H4O(193) 8.840000e+07 1.550 -0.700
504. CO(61) + C2H5(58) ⇔ CHO(34) + C2H4(166) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.0+8.0+8.0+8.0
Arrhenius(A=(9.03e+13,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [Y_1centerbirad;Cmethyl_Csrad] for rate rule [CO_birad_triplet;Cmethyl_Csrad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 3.0 family: Disproportionation""")
H298 (kcal/mol) = -113.16
S298 (cal/mol*K) = -9.20
G298 (kcal/mol) = -110.41
! Template reaction: Disproportionation ! Flux pairs: CO(61), C2H4(166); C2H5(58), CHO(34); ! Estimated using template [Y_1centerbirad;Cmethyl_Csrad] for rate rule [CO_birad_triplet;Cmethyl_Csrad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 3.0 ! family: Disproportionation CO(61)+C2H5(58)=CHO(34)+C2H4(166) 9.030000e+13 0.000 0.000
505. CH2O(62) + C2H3(183) ⇔ CHO(34) + C2H4(166) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.2+6.5+6.6+6.7
Arrhenius(A=(6265.24,'m^3/(mol*s)'), n=0.894053, Ea=(0.125479,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Y_rad;XH_s_Rbirad] + [Cd_pri_rad;XH_Rrad_birad] for rate rule [Cd_pri_rad;XH_s_Rbirad] Euclidian distance = 2.0 family: Disproportionation""")
H298 (kcal/mol) = -100.53
S298 (cal/mol*K) = -8.80
G298 (kcal/mol) = -97.91
! Template reaction: Disproportionation ! Estimated using average of templates [Y_rad;XH_s_Rbirad] + [Cd_pri_rad;XH_Rrad_birad] for rate rule [Cd_pri_rad;XH_s_Rbirad] ! Euclidian distance = 2.0 ! family: Disproportionation CH2O(62)+C2H3(183)=CHO(34)+C2H4(166) 6.265235e+09 0.894 0.030
507. CHO(34) + C2H4(166) ⇔ C3H5O(194) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.0+3.8+4.7+5.2
Arrhenius(A=(0.00310793,'m^3/(mol*s)'), n=2.49201, Ea=(21.4614,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cds-HH_Cds-HH;CJ] for rate rule [Cds-HH_Cds-HH;CO_pri_rad] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond""")
H298 (kcal/mol) = -17.08
S298 (cal/mol*K) = -31.24
G298 (kcal/mol) = -7.77
! Template reaction: R_Addition_MultipleBond ! Flux pairs: CHO(34), C3H5O(194); C2H4(166), C3H5O(194); ! Estimated using template [Cds-HH_Cds-HH;CJ] for rate rule [Cds-HH_Cds-HH;CO_pri_rad] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: R_Addition_MultipleBond CHO(34)+C2H4(166)=C3H5O(194) 3.107927e+03 2.492 5.129
508. S(195) ⇔ CHO3(63) + C2H4(166) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -77.93
S298 (cal/mol*K) = 21.45
G298 (kcal/mol) = -84.32
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(195), C2H4(166); S(195), CHO3(63); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(195)=CHO3(63)+C2H4(166) 5.000000e+12 0.000 0.000
509. S(196) ⇔ CHO3(63) + C2H4(166) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -83.87
S298 (cal/mol*K) = 26.08
G298 (kcal/mol) = -91.64
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(196), C2H4(166); S(196), CHO3(63); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(196)=CHO3(63)+C2H4(166) 5.000000e+12 0.000 0.000
510. CHO3(63) + C2H4(166) ⇔ S(197) 2+2_cycloaddition_Cd
T/[K] 500100015002000
log10(k/[mole,m,s]) -19.0-6.3-1.9+0.4
Arrhenius(A=(2.1121e+06,'cm^3/(mol*s)'), n=1.86, Ea=(232.9,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [db;doublebond] for rate rule [db_2H_2H;mb_CO_HNd] Euclidian distance = 2.8284271247461903 Multiplied by reaction path degeneracy 2.0 family: 2+2_cycloaddition_Cd""")
H298 (kcal/mol) = 18.18
S298 (cal/mol*K) = -38.56
G298 (kcal/mol) = 29.67
! Template reaction: 2+2_cycloaddition_Cd ! Flux pairs: CHO3(63), S(197); C2H4(166), S(197); ! Estimated using template [db;doublebond] for rate rule [db_2H_2H;mb_CO_HNd] ! Euclidian distance = 2.8284271247461903 ! Multiplied by reaction path degeneracy 2.0 ! family: 2+2_cycloaddition_Cd CHO3(63)+C2H4(166)=S(197) 2.112100e+06 1.860 55.664
511. CO3t2(74) + C2H5(58) ⇔ CHO3(63) + C2H4(166) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.7+8.7+8.7+8.7
Arrhenius(A=(5.43e+08,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [CO_rad;XH_s_Rrad] for rate rule [CO_rad/NonDe;Cmethyl_Csrad] Euclidian distance = 2.8284271247461903 Multiplied by reaction path degeneracy 3.0 family: Disproportionation""")
H298 (kcal/mol) = -88.69
S298 (cal/mol*K) = -7.66
G298 (kcal/mol) = -86.41
! Template reaction: Disproportionation ! Flux pairs: CO3t2(74), C2H4(166); C2H5(58), CHO3(63); ! Estimated using template [CO_rad;XH_s_Rrad] for rate rule [CO_rad/NonDe;Cmethyl_Csrad] ! Euclidian distance = 2.8284271247461903 ! Multiplied by reaction path degeneracy 3.0 ! family: Disproportionation CO3t2(74)+C2H5(58)=CHO3(63)+C2H4(166) 5.430000e+14 0.000 0.000
512. CH2O3(76) + C2H3(183) ⇔ CHO3(63) + C2H4(166) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.5+7.5+7.5+7.5
Arrhenius(A=(3.01e+13,'cm^3/(mol*s)','*|/',2.5), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 63 used for Cd_pri_rad;O_Csrad Exact match found for rate rule [Cd_pri_rad;O_Csrad] Euclidian distance = 0 family: Disproportionation""")
H298 (kcal/mol) = -107.30
S298 (cal/mol*K) = -11.77
G298 (kcal/mol) = -103.79
! Template reaction: Disproportionation ! From training reaction 63 used for Cd_pri_rad;O_Csrad ! Exact match found for rate rule [Cd_pri_rad;O_Csrad] ! Euclidian distance = 0 ! family: Disproportionation CH2O3(76)+C2H3(183)=CHO3(63)+C2H4(166) 3.010000e+13 0.000 0.000
513. CH2O3(39) + C2H3(183) ⇔ CHO3(63) + C2H4(166) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.4+6.4+6.4
Arrhenius(A=(2.42e+12,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [Cd_pri_rad;C/H2/Nd_Rrad] for rate rule [Cd_pri_rad;C/H2/Nd_Orad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -115.90
S298 (cal/mol*K) = -8.35
G298 (kcal/mol) = -113.42
! Template reaction: Disproportionation ! Estimated using template [Cd_pri_rad;C/H2/Nd_Rrad] for rate rule [Cd_pri_rad;C/H2/Nd_Orad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation CH2O3(39)+C2H3(183)=CHO3(63)+C2H4(166) 2.420000e+12 0.000 0.000
514. CH2O3(65) + C2H3(183) ⇔ CHO3(63) + C2H4(166) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+6.2+6.3+6.4
Arrhenius(A=(1,'cm^3/(mol*s)'), n=3.52, Ea=(-31.2963,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using an average for rate rule [O/H/NonDeO;Cd_Cd\H2_pri_rad] Euclidian distance = 0 family: H_Abstraction""")
H298 (kcal/mol) = -12.87
S298 (cal/mol*K) = -3.92
G298 (kcal/mol) = -11.70
! Template reaction: H_Abstraction ! Flux pairs: CH2O3(65), CHO3(63); C2H3(183), C2H4(166); ! Estimated using an average for rate rule [O/H/NonDeO;Cd_Cd\H2_pri_rad] ! Euclidian distance = 0 ! family: H_Abstraction CH2O3(65)+C2H3(183)=CHO3(63)+C2H4(166) 1.000000e+00 3.520 -7.480
515. CHO3(63) + C2H4(166) ⇔ S(198) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.3+3.1+4.5+5.3
Arrhenius(A=(71.2,'cm^3/(mol*s)'), n=3.22, Ea=(46.4424,'kJ/mol'), T0=(1,'K'), Tmin=(400,'K'), Tmax=(1100,'K'), comment="""From training reaction 2769 used for Cds-HH_Cds-HH;OJ-O2s Exact match found for rate rule [Cds-HH_Cds-HH;OJ-O2s] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond""")
H298 (kcal/mol) = -15.09
S298 (cal/mol*K) = -30.40
G298 (kcal/mol) = -6.03
! Template reaction: R_Addition_MultipleBond ! Flux pairs: CHO3(63), S(198); C2H4(166), S(198); ! From training reaction 2769 used for Cds-HH_Cds-HH;OJ-O2s ! Exact match found for rate rule [Cds-HH_Cds-HH;OJ-O2s] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: R_Addition_MultipleBond CHO3(63)+C2H4(166)=S(198) 7.120000e+01 3.220 11.100
516. CO2(114) + C2H4(166) ⇔ S(199) 1,3_Insertion_CO2
T/[K] 500100015002000
log10(k/[mole,m,s]) -26.5-9.3-3.5-0.5
Arrhenius(A=(40.9622,'m^3/(mol*s)'), n=1.86833, Ea=(316.938,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [CO2;R_H] for rate rule [CO2_Od;Cd_pri] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 8.0 family: 1,3_Insertion_CO2""")
H298 (kcal/mol) = 15.15
S298 (cal/mol*K) = -30.91
G298 (kcal/mol) = 24.36
! Template reaction: 1,3_Insertion_CO2 ! Flux pairs: C2H4(166), S(199); CO2(114), S(199); ! Estimated using template [CO2;R_H] for rate rule [CO2_Od;Cd_pri] ! Euclidian distance = 2.23606797749979 ! Multiplied by reaction path degeneracy 8.0 ! family: 1,3_Insertion_CO2 CO2(114)+C2H4(166)=S(199) 4.096223e+07 1.868 75.750
517. CO2(114) + C2H4(166) ⇔ S(200) 1,3_Insertion_CO2
T/[K] 500100015002000
log10(k/[mole,m,s]) -26.5-9.3-3.5-0.5
Arrhenius(A=(40.9622,'m^3/(mol*s)'), n=1.86833, Ea=(316.938,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [CO2_Cdd;R_H] for rate rule [CO2_Cdd;Cd_pri] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 8.0 family: 1,3_Insertion_CO2""")
H298 (kcal/mol) = 24.91
S298 (cal/mol*K) = -23.20
G298 (kcal/mol) = 31.82
! Template reaction: 1,3_Insertion_CO2 ! Flux pairs: C2H4(166), S(200); CO2(114), S(200); ! Estimated using template [CO2_Cdd;R_H] for rate rule [CO2_Cdd;Cd_pri] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 8.0 ! family: 1,3_Insertion_CO2 CO2(114)+C2H4(166)=S(200) 4.096223e+07 1.868 75.750
518. S(201) ⇔ CO2(114) + C2H4(166) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -78.07
S298 (cal/mol*K) = 23.54
G298 (kcal/mol) = -85.08
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(201), C2H4(166); S(201), CO2(114); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(201)=CO2(114)+C2H4(166) 5.000000e+12 0.000 0.000
519. S(202) ⇔ CO2(114) + C2H4(166) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -86.14
S298 (cal/mol*K) = 22.94
G298 (kcal/mol) = -92.98
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(202), C2H4(166); S(202), CO2(114); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(202)=CO2(114)+C2H4(166) 5.000000e+12 0.000 0.000
522. C2H4(165) + C2H5(58) ⇔ C2H4(166) + C2H5(58) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.0+8.0+8.0+8.0
Arrhenius(A=(9.03e+13,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using an average for rate rule [Y_1centerbirad;Cmethyl_Csrad] Euclidian distance = 0 Multiplied by reaction path degeneracy 3.0 family: Disproportionation""")
H298 (kcal/mol) = -74.17
S298 (cal/mol*K) = -6.17
G298 (kcal/mol) = -72.33
! Template reaction: Disproportionation ! Flux pairs: C2H4(165), C2H5(58); C2H5(58), C2H4(166); ! Estimated using an average for rate rule [Y_1centerbirad;Cmethyl_Csrad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 3.0 ! family: Disproportionation C2H4(165)+C2H5(58)=C2H4(166)+C2H5(58) 9.030000e+13 0.000 0.000
523. C2H4(167) + C2H5(58) ⇔ C2H4(166) + C2H5(58) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.3+7.1+7.0+6.9
Arrhenius(A=(1.314e+15,'cm^3/(mol*s)','*|/',1.1), n=-0.68, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 5 used for Y_rad;Cmethyl_Csrad Exact match found for rate rule [Y_rad;Cmethyl_Csrad] Euclidian distance = 0 Multiplied by reaction path degeneracy 6.0 family: Disproportionation""")
H298 (kcal/mol) = -65.07
S298 (cal/mol*K) = -9.44
G298 (kcal/mol) = -62.26
! Template reaction: Disproportionation ! From training reaction 5 used for Y_rad;Cmethyl_Csrad ! Exact match found for rate rule [Y_rad;Cmethyl_Csrad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 6.0 ! family: Disproportionation C2H4(167)+C2H5(58)=C2H4(166)+C2H5(58) 1.314000e+15 -0.680 0.000
525. C2H4(166) + C2H5(58) ⇔ C4H9(203) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.9+3.8+4.5+5.0
Arrhenius(A=(4240,'cm^3/(mol*s)'), n=2.41, Ea=(21.171,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Matched reaction 220 C2H4 + C2H5 <=> C4H9-2 in R_Addition_MultipleBond/training This reaction matched rate rule [Cds-HH_Cds-HH;CsJ-CsHH] family: R_Addition_MultipleBond""")
H298 (kcal/mol) = -22.38
S298 (cal/mol*K) = -33.63
G298 (kcal/mol) = -12.36
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C2H5(58), C4H9(203); C2H4(166), C4H9(203); ! Matched reaction 220 C2H4 + C2H5 <=> C4H9-2 in R_Addition_MultipleBond/training ! This reaction matched rate rule [Cds-HH_Cds-HH;CsJ-CsHH] ! family: R_Addition_MultipleBond C2H4(166)+C2H5(58)=C4H9(203) 4.240000e+03 2.410 5.060
526. C4H8(204) ⇔ C2H4(166) + C2H4(166) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -42.69
S298 (cal/mol*K) = 24.18
G298 (kcal/mol) = -49.90
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C4H8(204), C2H4(166); C4H8(204), C2H4(166); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission C4H8(204)=C2H4(166)+C2H4(166) 5.000000e+12 0.000 0.000
529. CHO3(205) ⇔ CHO3(116) Intra_Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.7+12.0+12.5+12.8
Arrhenius(A=(5.847e+11,'s^-1'), n=0.486, Ea=(22.8614,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [R2radExo;Y_rad;XH_Rrad] Euclidian distance = 0 Multiplied by reaction path degeneracy 3.0 family: Intra_Disproportionation""")
H298 (kcal/mol) = -110.82
S298 (cal/mol*K) = -10.80
G298 (kcal/mol) = -107.60
! Template reaction: Intra_Disproportionation ! Flux pairs: CHO3(205), CHO3(116); ! Estimated using an average for rate rule [R2radExo;Y_rad;XH_Rrad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 3.0 ! family: Intra_Disproportionation CHO3(205)=CHO3(116) 5.847000e+11 0.486 5.464
530. CHO3(116) ⇔ CHO3(206) Intra_R_Add_Endocyclic
T/[K] 500100015002000
log10(k/[mole,m,s]) -27.0-7.0-0.2+3.1
Arrhenius(A=(2.29014e+11,'s^-1'), n=0.514092, Ea=(380.116,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R3_linear;multiplebond_intra;radadd_intra] for rate rule [R3_CO;carbonyl_intra_Nd;radadd_intra_O] Euclidian distance = 2.449489742783178 family: Intra_R_Add_Endocyclic""")
H298 (kcal/mol) = 90.85
S298 (cal/mol*K) = 3.21
G298 (kcal/mol) = 89.89
! Template reaction: Intra_R_Add_Endocyclic ! Flux pairs: CHO3(116), CHO3(206); ! Estimated using template [R3_linear;multiplebond_intra;radadd_intra] for rate rule [R3_CO;carbonyl_intra_Nd;radadd_intra_O] ! Euclidian distance = 2.449489742783178 ! family: Intra_R_Add_Endocyclic CHO3(116)=CHO3(206) 2.290140e+11 0.514 90.850
531. OH(D)(9) + CO2(115) ⇔ CHO3(116) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.3+7.3+7.3+7.3
Arrhenius(A=(2e+07,'m^3/(mol*s)'), n=1.78837e-07, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.1368631905, Tref=1000.0, N=1, correlation='Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_N-2R->C_N-3R!H->N_2OS->O',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_N-2R->C_N-3R!H->N_2OS->O Total Standard Deviation in ln(k): 11.5401827615 Exact match found for rate rule [Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_N-2R->C_N-3R!H->N_2OS->O] Euclidian distance = 0 family: R_Recombination""")
H298 (kcal/mol) = -107.47
S298 (cal/mol*K) = -39.75
G298 (kcal/mol) = -95.63
! Template reaction: R_Recombination ! Flux pairs: OH(D)(9), CHO3(116); CO2(115), CHO3(116); ! BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_N-2R->C_N-3R!H->N_2OS->O ! Total Standard Deviation in ln(k): 11.5401827615 ! Exact match found for rate rule [Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_N-2R->C_N-3R!H->N_2OS->O] ! Euclidian distance = 0 ! family: R_Recombination OH(D)(9)+CO2(115)=CHO3(116) 2.000000e+13 0.000 0.000
532. H(6) + CO3t1(151) ⇔ CHO3(116) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.8+7.9+7.9+8.0
Arrhenius(A=(8.41545e+06,'m^3/(mol*s)'), n=0.314888, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.1368631905, Tref=1000.0, N=1, correlation='Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_2CNO->O_N-3R!H->O',), comment="""BM rule fitted to 2 training reactions at node Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_2CNO->O_N-3R!H->O Total Standard Deviation in ln(k): 11.5401827615 Exact match found for rate rule [Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_2CNO->O_N-3R!H->O] Euclidian distance = 0 Multiplied by reaction path degeneracy 3.0 family: R_Recombination""")
H298 (kcal/mol) = -128.77
S298 (cal/mol*K) = -26.57
G298 (kcal/mol) = -120.85
! Template reaction: R_Recombination ! Flux pairs: H(6), CHO3(116); CO3t1(151), CHO3(116); ! BM rule fitted to 2 training reactions at node Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_2CNO->O_N-3R!H->O ! Total Standard Deviation in ln(k): 11.5401827615 ! Exact match found for rate rule [Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_2CNO->O_N-3R!H->O] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 3.0 ! family: R_Recombination H(6)+CO3t1(151)=CHO3(116) 8.415450e+12 0.315 0.000
533. CHO2(70) ⇔ CHO2(207) Intra_R_Add_Endocyclic
T/[K] 500100015002000
log10(k/[mole,m,s]) -23.1-5.0+1.0+4.1
Arrhenius(A=(2.29014e+11,'s^-1'), n=0.514092, Ea=(343.004,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R3_linear;multiplebond_intra;radadd_intra] for rate rule [R3_CO;carbonyl_intra_H;radadd_intra_O] Euclidian distance = 2.449489742783178 family: Intra_R_Add_Endocyclic""")
H298 (kcal/mol) = 81.98
S298 (cal/mol*K) = -3.04
G298 (kcal/mol) = 82.88
! Template reaction: Intra_R_Add_Endocyclic ! Flux pairs: CHO2(70), CHO2(207); ! Estimated using template [R3_linear;multiplebond_intra;radadd_intra] for rate rule [R3_CO;carbonyl_intra_H;radadd_intra_O] ! Euclidian distance = 2.449489742783178 ! family: Intra_R_Add_Endocyclic CHO2(70)=CHO2(207) 2.290140e+11 0.514 81.980
534. H(6) + CO2(115) ⇔ CHO2(70) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.6+5.7+5.2+4.9
Arrhenius(A=(9.10287e+13,'m^3/(mol*s)'), n=-2.74437, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.1368631905, Tref=1000.0, N=1, correlation='Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_Sp-3R!H=2CCNNOO_3R!H->O',), comment="""BM rule fitted to 2 training reactions at node Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_Sp-3R!H=2CCNNOO_3R!H->O Total Standard Deviation in ln(k): 11.5401827615 Exact match found for rate rule [Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_Sp-3R!H=2CCNNOO_3R!H->O] Euclidian distance = 0 family: R_Recombination""")
H298 (kcal/mol) = -100.75
S298 (cal/mol*K) = -29.58
G298 (kcal/mol) = -91.94
! Template reaction: R_Recombination ! Flux pairs: H(6), CHO2(70); CO2(115), CHO2(70); ! BM rule fitted to 2 training reactions at node Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_Sp-3R!H=2CCNNOO_3R!H->O ! Total Standard Deviation in ln(k): 11.5401827615 ! Exact match found for rate rule [Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_Sp-3R!H=2CCNNOO_3R!H->O] ! Euclidian distance = 0 ! family: R_Recombination H(6)+CO2(115)=CHO2(70) 9.102870e+19 -2.744 0.000
536. CH2(S)(3) + C2H5(58) ⇔ C3H7(186) 1,2_Insertion_carbene
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+6.9+6.9+6.9
Arrhenius(A=(215646,'m^3/(mol*s)'), n=0.444, Ea=(-5.08576,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [carbene;R_H] Euclidian distance = 0 Multiplied by reaction path degeneracy 3.0 family: 1,2_Insertion_carbene""")
H298 (kcal/mol) = -107.47
S298 (cal/mol*K) = -35.78
G298 (kcal/mol) = -96.81
! Template reaction: 1,2_Insertion_carbene ! Flux pairs: CH2(S)(3), C3H7(186); C2H5(58), C3H7(186); ! Estimated using an average for rate rule [carbene;R_H] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 3.0 ! family: 1,2_Insertion_carbene CH2(S)(3)+C2H5(58)=C3H7(186) 2.156457e+11 0.444 -1.216
538. H(6) + C3H6(208) ⇔ C3H7(186) Birad_R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+7.0+7.0+7.0
Arrhenius(A=(1e+07,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [H_rad;Birad] Euclidian distance = 0 family: Birad_R_Recombination""")
H298 (kcal/mol) = -110.20
S298 (cal/mol*K) = -26.19
G298 (kcal/mol) = -102.40
! Template reaction: Birad_R_Recombination ! Flux pairs: H(6), C3H7(186); C3H6(208), C3H7(186); ! Estimated using an average for rate rule [H_rad;Birad] ! Euclidian distance = 0 ! family: Birad_R_Recombination H(6)+C3H6(208)=C3H7(186) 1.000000e+13 0.000 0.000
540. CH3(5) + C2H4(167) ⇔ C3H7(186) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.6+7.4+7.3+7.2
Arrhenius(A=(1.86084e+09,'m^3/(mol*s)'), n=-0.614675, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0056097018252, var=3.01068616167, Tref=1000.0, N=5, correlation='Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Sp-3R!H-2R_3R!H->C_2R->C',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Sp-3R!H-2R_3R!H->C_2R->C Total Standard Deviation in ln(k): 3.4925765058 Exact match found for rate rule [Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Sp-3R!H-2R_3R!H->C_2R->C] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: R_Recombination""")
H298 (kcal/mol) = -88.82
S298 (cal/mol*K) = -38.99
G298 (kcal/mol) = -77.20
! Template reaction: R_Recombination ! Flux pairs: C2H4(167), C3H7(186); CH3(5), C3H7(186); ! BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Sp-3R!H-2R_3R!H->C_2R->C ! Total Standard Deviation in ln(k): 3.4925765058 ! Exact match found for rate rule [Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Sp-3R!H-2R_3R!H->C_2R->C] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: R_Recombination CH3(5)+C2H4(167)=C3H7(186) 1.860840e+15 -0.615 0.000
541. H(6) + C3H6(210) ⇔ C3H7(186) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.7+7.7+7.7+7.8
Arrhenius(A=(1.76637e+07,'m^3/(mol*s)'), n=0.153073, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.00248871722291, var=1.13870876508, Tref=1000.0, N=5, correlation='Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_N-2CNO->O_Ext-2CN-R',), comment="""BM rule fitted to 2 training reactions at node Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_N-2CNO->O_Ext-2CN-R Total Standard Deviation in ln(k): 2.14551182899 Exact match found for rate rule [Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_N-2CNO->O_Ext-2CN-R] Euclidian distance = 0 family: R_Recombination""")
H298 (kcal/mol) = -98.45
S298 (cal/mol*K) = -31.93
G298 (kcal/mol) = -88.94
! Template reaction: R_Recombination ! Flux pairs: C3H6(210), C3H7(186); H(6), C3H7(186); ! BM rule fitted to 2 training reactions at node Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_N-2CNO->O_Ext-2CN-R ! Total Standard Deviation in ln(k): 2.14551182899 ! Exact match found for rate rule [Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_N-2CNO->O_Ext-2CN-R] ! Euclidian distance = 0 ! family: R_Recombination H(6)+C3H6(210)=C3H7(186) 1.766370e+13 0.153 0.000
545. HO2(7) + C3H6(208) ⇔ oxygen(2) + C3H7(186) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.4+5.1+4.9+4.9
Arrhenius(A=(49497.5,'m^3/(mol*s)'), n=0, Ea=(-6.8513,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Orad_O_H;Y_rad_birad_trirad_quadrad] for rate rule [Orad_O_H;Y_1centerbirad] Euclidian distance = 1.0 family: H_Abstraction""")
H298 (kcal/mol) = -58.53
S298 (cal/mol*K) = -4.48
G298 (kcal/mol) = -57.19
! Template reaction: H_Abstraction ! Flux pairs: HO2(7), oxygen(2); C3H6(208), C3H7(186); ! Estimated using template [Orad_O_H;Y_rad_birad_trirad_quadrad] for rate rule [Orad_O_H;Y_1centerbirad] ! Euclidian distance = 1.0 ! family: H_Abstraction HO2(7)+C3H6(208)=oxygen(2)+C3H7(186) 4.949747e+10 0.000 -1.637
547. S(213) ⇔ oxygen(2) + C3H7(186) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.0+7.1+9.3+10.3
Arrhenius(A=(1.52e+23,'s^-1'), n=-2.71, Ea=(36.4,'kcal/mol'), T0=(1,'K'), comment="""Matched reaction 2 C3H7O2 <=> O2 + C3H7 in R_Recombination/training This reaction matched rate rule [Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-4R!H-R_Sp-4R!H-2R_Sp-5R!H-4R!H] family: R_Recombination""")
H298 (kcal/mol) = 32.60
S298 (cal/mol*K) = 35.08
G298 (kcal/mol) = 22.14
! Template reaction: R_Recombination ! Flux pairs: S(213), C3H7(186); S(213), oxygen(2); ! Matched reaction 2 C3H7O2 <=> O2 + C3H7 in R_Recombination/training ! This reaction matched rate rule [Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-4R!H-R_Sp-4R!H-2R_Sp-5R!H-4R!H] ! family: R_Recombination S(213)=oxygen(2)+C3H7(186) 1.520000e+23 -2.710 36.400
548. OH(D)(9) + CCC(169) ⇔ H2O(35) + C3H7(186) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.9+6.5+6.9+7.2
Arrhenius(A=(18800,'cm^3/(mol*s)'), n=2.67, Ea=(-4.20074,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C/H3/Cs\OneNonDe;O_pri_rad] for rate rule [C/H3/Cs\H2\Cs;O_pri_rad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 6.0 family: H_Abstraction""")
H298 (kcal/mol) = -17.66
S298 (cal/mol*K) = 5.92
G298 (kcal/mol) = -19.43
! Template reaction: H_Abstraction ! Flux pairs: CCC(169), C3H7(186); OH(D)(9), H2O(35); ! Estimated using template [C/H3/Cs\OneNonDe;O_pri_rad] for rate rule [C/H3/Cs\H2\Cs;O_pri_rad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 6.0 ! family: H_Abstraction OH(D)(9)+CCC(169)=H2O(35)+C3H7(186) 1.880000e+04 2.670 -1.004
549. CO2(114) + C3H7(186) ⇔ S(214) 1,3_Insertion_CO2
T/[K] 500100015002000
log10(k/[mole,m,s]) -36.7-14.8-7.3-3.4
Arrhenius(A=(0.0773336,'m^3/(mol*s)'), n=2.49917, Ea=(405.325,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [CO2;R_H] + [CO2_Od;RR'] for rate rule [CO2_Od;R_H] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 4.0 family: 1,3_Insertion_CO2""")
H298 (kcal/mol) = 19.58
S298 (cal/mol*K) = -31.93
G298 (kcal/mol) = 29.10
! Template reaction: 1,3_Insertion_CO2 ! Flux pairs: C3H7(186), S(214); CO2(114), S(214); ! Estimated using average of templates [CO2;R_H] + [CO2_Od;RR'] for rate rule [CO2_Od;R_H] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 4.0 ! family: 1,3_Insertion_CO2 CO2(114)+C3H7(186)=S(214) 7.733360e+04 2.499 96.875
550. CO2(114) + C3H7(186) ⇔ S(215) 1,3_Insertion_CO2
T/[K] 500100015002000
log10(k/[mole,m,s]) -27.8-10.2-4.2-1.1
Arrhenius(A=(65400,'cm^3/(mol*s)'), n=2.56, Ea=(320.494,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [CO2;C_pri/NonDeC] for rate rule [CO2_Od;C_pri/NonDeC] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 6.0 family: 1,3_Insertion_CO2""")
H298 (kcal/mol) = 21.00
S298 (cal/mol*K) = -29.74
G298 (kcal/mol) = 29.87
! Template reaction: 1,3_Insertion_CO2 ! Flux pairs: C3H7(186), S(215); CO2(114), S(215); ! Estimated using template [CO2;C_pri/NonDeC] for rate rule [CO2_Od;C_pri/NonDeC] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 6.0 ! family: 1,3_Insertion_CO2 CO2(114)+C3H7(186)=S(215) 6.540000e+04 2.560 76.600
551. CO2(114) + C3H7(186) ⇔ S(216) 1,3_Insertion_CO2
T/[K] 500100015002000
log10(k/[mole,m,s]) -47.0-20.2-11.1-6.4
Arrhenius(A=(146,'cm^3/(mol*s)'), n=3.13, Ea=(493.712,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using an average for rate rule [CO2_Od;Cs_Cs] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: 1,3_Insertion_CO2""")
H298 (kcal/mol) = 17.97
S298 (cal/mol*K) = -30.72
G298 (kcal/mol) = 27.13
! Template reaction: 1,3_Insertion_CO2 ! Flux pairs: C3H7(186), S(216); CO2(114), S(216); ! Estimated using an average for rate rule [CO2_Od;Cs_Cs] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: 1,3_Insertion_CO2 CO2(114)+C3H7(186)=S(216) 1.460000e+02 3.130 118.000
552. CO2(114) + C3H7(186) ⇔ S(217) 1,3_Insertion_CO2
T/[K] 500100015002000
log10(k/[mole,m,s]) -26.8-9.6-3.8-0.8
Arrhenius(A=(20.4811,'m^3/(mol*s)'), n=1.86833, Ea=(316.938,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [CO2_Cdd;R_H] Euclidian distance = 0 Multiplied by reaction path degeneracy 4.0 family: 1,3_Insertion_CO2""")
H298 (kcal/mol) = 6.70
S298 (cal/mol*K) = -30.63
G298 (kcal/mol) = 15.83
! Template reaction: 1,3_Insertion_CO2 ! Flux pairs: C3H7(186), S(217); CO2(114), S(217); ! Estimated using an average for rate rule [CO2_Cdd;R_H] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 4.0 ! family: 1,3_Insertion_CO2 CO2(114)+C3H7(186)=S(217) 2.048111e+07 1.868 75.750
553. CO2(114) + C3H7(186) ⇔ S(218) 1,3_Insertion_CO2
T/[K] 500100015002000
log10(k/[mole,m,s]) -27.8-10.2-4.2-1.1
Arrhenius(A=(65400,'cm^3/(mol*s)'), n=2.56, Ea=(320.494,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""From training reaction 3 used for CO2_Cdd;C_pri/NonDeC Exact match found for rate rule [CO2_Cdd;C_pri/NonDeC] Euclidian distance = 0 Multiplied by reaction path degeneracy 6.0 family: 1,3_Insertion_CO2""")
H298 (kcal/mol) = 6.57
S298 (cal/mol*K) = -29.32
G298 (kcal/mol) = 15.31
! Template reaction: 1,3_Insertion_CO2 ! Flux pairs: C3H7(186), S(218); CO2(114), S(218); ! From training reaction 3 used for CO2_Cdd;C_pri/NonDeC ! Exact match found for rate rule [CO2_Cdd;C_pri/NonDeC] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 6.0 ! family: 1,3_Insertion_CO2 CO2(114)+C3H7(186)=S(218) 6.540000e+04 2.560 76.600
554. CO2(114) + C3H7(186) ⇔ S(219) 1,3_Insertion_CO2
T/[K] 500100015002000
log10(k/[mole,m,s]) -47.0-20.2-11.1-6.4
Arrhenius(A=(0.000146,'m^3/(mol*s)'), n=3.13, Ea=(493.712,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [CO2;Cs_Cs] for rate rule [CO2_Cdd;Cs_Cs] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: 1,3_Insertion_CO2""")
H298 (kcal/mol) = 14.92
S298 (cal/mol*K) = -31.36
G298 (kcal/mol) = 24.26
! Template reaction: 1,3_Insertion_CO2 ! Flux pairs: C3H7(186), S(219); CO2(114), S(219); ! Estimated using template [CO2;Cs_Cs] for rate rule [CO2_Cdd;Cs_Cs] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: 1,3_Insertion_CO2 CO2(114)+C3H7(186)=S(219) 1.460000e+02 3.130 118.000
555. CHO2(133) + C3H6(208) ⇔ CO2(114) + C3H7(186) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+6.9+7.0+7.1
Arrhenius(A=(163881,'m^3/(mol*s)'), n=0.5625, Ea=(-0.56484,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_1centerbirad;O_Rrad] for rate rule [Y_1centerbirad;O_COrad] Euclidian distance = 1.0 family: Disproportionation""")
H298 (kcal/mol) = -110.69
S298 (cal/mol*K) = -8.06
G298 (kcal/mol) = -108.29
! Template reaction: Disproportionation ! Flux pairs: C3H6(208), C3H7(186); CHO2(133), CO2(114); ! Estimated using template [Y_1centerbirad;O_Rrad] for rate rule [Y_1centerbirad;O_COrad] ! Euclidian distance = 1.0 ! family: Disproportionation CHO2(133)+C3H6(208)=CO2(114)+C3H7(186) 1.638813e+11 0.562 -0.135
556. CHO2(133) + C3H6(210) ⇔ CO2(114) + C3H7(186) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.7+7.0+7.1+7.2
Arrhenius(A=(21579.2,'m^3/(mol*s)'), n=0.872005, Ea=(-0.430616,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;O_Rrad] for rate rule [Y_rad;O_COrad] Euclidian distance = 1.0 family: Disproportionation""")
H298 (kcal/mol) = -98.94
S298 (cal/mol*K) = -13.81
G298 (kcal/mol) = -94.82
! Template reaction: Disproportionation ! Estimated using template [Y_rad;O_Rrad] for rate rule [Y_rad;O_COrad] ! Euclidian distance = 1.0 ! family: Disproportionation CHO2(133)+C3H6(210)=CO2(114)+C3H7(186) 2.157921e+10 0.872 -0.103
558. CHO2(70) + C3H6(208) ⇔ CO2(114) + C3H7(186) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+6.9+7.0+7.1
Arrhenius(A=(69256.1,'m^3/(mol*s)'), n=0.677083, Ea=(-0.978591,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_1centerbirad;XH_s_Rrad] for rate rule [Y_1centerbirad;COpri_Orad] Euclidian distance = 2.0 family: Disproportionation""")
H298 (kcal/mol) = -113.94
S298 (cal/mol*K) = -6.70
G298 (kcal/mol) = -111.94
! Template reaction: Disproportionation ! Estimated using template [Y_1centerbirad;XH_s_Rrad] for rate rule [Y_1centerbirad;COpri_Orad] ! Euclidian distance = 2.0 ! family: Disproportionation CHO2(70)+C3H6(208)=CO2(114)+C3H7(186) 6.925605e+10 0.677 -0.234
559. CHO2(70) + C3H6(210) ⇔ CO2(114) + C3H7(186) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.2+6.4+6.6+6.7
Arrhenius(A=(66100.3,'m^3/(mol*s)'), n=0.573402, Ea=(1.80715,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;XH_s_Rrad] for rate rule [Y_rad;COpri_Orad] Euclidian distance = 2.0 family: Disproportionation""")
H298 (kcal/mol) = -102.19
S298 (cal/mol*K) = -12.44
G298 (kcal/mol) = -98.48
! Template reaction: Disproportionation ! Estimated using template [Y_rad;XH_s_Rrad] for rate rule [Y_rad;COpri_Orad] ! Euclidian distance = 2.0 ! family: Disproportionation CHO2(70)+C3H6(210)=CO2(114)+C3H7(186) 6.610032e+10 0.573 0.432
561. CO2(114) + C3H7(186) ⇔ S(220) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -4.3+0.9+2.8+3.9
Arrhenius(A=(0.00486026,'m^3/(mol*s)'), n=2.5384, Ea=(84.6481,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R_R;CsJ-CsHH] for rate rule [Od_Cdd-O2d;CsJ-CsHH] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond Ea raised from 81.1 to 84.6 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 19.39
S298 (cal/mol*K) = -32.61
G298 (kcal/mol) = 29.11
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C3H7(186), S(220); CO2(114), S(220); ! Estimated using template [R_R;CsJ-CsHH] for rate rule [Od_Cdd-O2d;CsJ-CsHH] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 2.0 ! family: R_Addition_MultipleBond ! Ea raised from 81.1 to 84.6 kJ/mol to match endothermicity of reaction. CO2(114)+C3H7(186)=S(220) 4.860255e+03 2.538 20.231
562. CO2(114) + C3H7(186) ⇔ S(221) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.2+3.1+4.4+5.0
Arrhenius(A=(8.04,'m^3/(mol*s)'), n=1.68, Ea=(54.1828,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cdd_Od;CsJ] for rate rule [CO2;CsJ-CsHH] Euclidian distance = 1.4142135623730951 family: R_Addition_MultipleBond""")
H298 (kcal/mol) = 11.32
S298 (cal/mol*K) = -33.20
G298 (kcal/mol) = 21.22
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C3H7(186), S(221); CO2(114), S(221); ! Estimated using template [Cdd_Od;CsJ] for rate rule [CO2;CsJ-CsHH] ! Euclidian distance = 1.4142135623730951 ! family: R_Addition_MultipleBond CO2(114)+C3H7(186)=S(221) 8.040000e+06 1.680 12.950
563. CH2(T)(8) + CH3O(36) ⇔ C2H5O(189) Birad_R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.0+2.8+3.6+4.1
Arrhenius(A=(3.22604e+07,'m^3/(mol*s)'), n=-0.594572, Ea=(56.8079,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;Birad] for rate rule [C_rad/H2/O;Birad] Euclidian distance = 3.0 family: Birad_R_Recombination""")
H298 (kcal/mol) = -95.44
S298 (cal/mol*K) = -36.24
G298 (kcal/mol) = -84.64
! Template reaction: Birad_R_Recombination ! Flux pairs: CH3O(36), C2H5O(189); CH2(T)(8), C2H5O(189); ! Estimated using template [Y_rad;Birad] for rate rule [C_rad/H2/O;Birad] ! Euclidian distance = 3.0 ! family: Birad_R_Recombination CH2(T)(8)+CH3O(36)=C2H5O(189) 3.226042e+13 -0.595 13.577
564. H(6) + C2H4O(222) ⇔ C2H5O(189) Birad_R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+7.0+7.0+7.0
Arrhenius(A=(1e+07,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [H_rad;Birad] Euclidian distance = 0 family: Birad_R_Recombination""")
H298 (kcal/mol) = -108.53
S298 (cal/mol*K) = -27.34
G298 (kcal/mol) = -100.38
! Template reaction: Birad_R_Recombination ! Flux pairs: H(6), C2H5O(189); C2H4O(222), C2H5O(189); ! Estimated using an average for rate rule [H_rad;Birad] ! Euclidian distance = 0 ! family: Birad_R_Recombination H(6)+C2H4O(222)=C2H5O(189) 1.000000e+13 0.000 0.000
566. OH(D)(9) + C2H4(167) ⇔ C2H5O(189) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.2+8.2+8.2+8.2
Arrhenius(A=(1.54e+08,'m^3/(mol*s)'), n=4.95181e-08, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.1368631905, Tref=1000.0, N=1, correlation='Root_N-1R->H_N-1CNOS->N_1COS->O_2R->C_Ext-2C-R',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_1COS->O_2R->C_Ext-2C-R Total Standard Deviation in ln(k): 11.5401827615 Exact match found for rate rule [Root_N-1R->H_N-1CNOS->N_1COS->O_2R->C_Ext-2C-R] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: R_Recombination""")
H298 (kcal/mol) = -93.67
S298 (cal/mol*K) = -36.42
G298 (kcal/mol) = -82.81
! Template reaction: R_Recombination ! Flux pairs: OH(D)(9), C2H5O(189); C2H4(167), C2H5O(189); ! BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_1COS->O_2R->C_Ext-2C-R ! Total Standard Deviation in ln(k): 11.5401827615 ! Exact match found for rate rule [Root_N-1R->H_N-1CNOS->N_1COS->O_2R->C_Ext-2C-R] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: R_Recombination OH(D)(9)+C2H4(167)=C2H5O(189) 1.540000e+14 0.000 0.000
567. H(6) + C2H4O(193) ⇔ C2H5O(189) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.3+7.4+7.4+7.5
Arrhenius(A=(2.80515e+06,'m^3/(mol*s)'), n=0.314888, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.1368631905, Tref=1000.0, N=1, correlation='Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_2CNO->O_N-3R!H->O',), comment="""BM rule fitted to 2 training reactions at node Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_2CNO->O_N-3R!H->O Total Standard Deviation in ln(k): 11.5401827615 Exact match found for rate rule [Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_2CNO->O_N-3R!H->O] Euclidian distance = 0 family: R_Recombination""")
H298 (kcal/mol) = -105.86
S298 (cal/mol*K) = -28.33
G298 (kcal/mol) = -97.41
! Template reaction: R_Recombination ! Flux pairs: H(6), C2H5O(189); C2H4O(193), C2H5O(189); ! BM rule fitted to 2 training reactions at node Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_2CNO->O_N-3R!H->O ! Total Standard Deviation in ln(k): 11.5401827615 ! Exact match found for rate rule [Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_2CNO->O_N-3R!H->O] ! Euclidian distance = 0 ! family: R_Recombination H(6)+C2H4O(193)=C2H5O(189) 2.805150e+12 0.315 0.000
568. H(6) + C2H4O(224) ⇔ C2H5O(189) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.1+8.1+8.1+8.1
Arrhenius(A=(7.82867e+07,'m^3/(mol*s)'), n=0.0631113, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0175378549852, var=0.221368827459, Tref=1000.0, N=8, correlation='Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_N-2CNO->O_3R!H->C_Sp-3C-2CN',), comment="""BM rule fitted to 2 training reactions at node Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_N-2CNO->O_3R!H->C_Sp-3C-2CN Total Standard Deviation in ln(k): 0.987289785558 Exact match found for rate rule [Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_N-2CNO->O_3R!H->C_Sp-3C-2CN] Euclidian distance = 0 family: R_Recombination""")
H298 (kcal/mol) = -95.39
S298 (cal/mol*K) = -28.34
G298 (kcal/mol) = -86.94
! Template reaction: R_Recombination ! Flux pairs: C2H4O(224), C2H5O(189); H(6), C2H5O(189); ! BM rule fitted to 2 training reactions at node Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_N-2CNO->O_3R!H->C_Sp-3C-2CN ! Total Standard Deviation in ln(k): 0.987289785558 ! Exact match found for rate rule [Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_N-2CNO->O_3R!H->C_Sp-3C-2CN] ! Euclidian distance = 0 ! family: R_Recombination H(6)+C2H4O(224)=C2H5O(189) 7.828670e+13 0.063 0.000
569. C2H5O(225) ⇔ C2H5O(189) intra_H_migration
T/[K] 500100015002000
log10(k/[mole,m,s]) -6.0+3.8+7.1+8.7
Arrhenius(A=(4.41e+13,'s^-1','+|-',2), n=0, Ea=(188.28,'kJ/mol'), T0=(1,'K'), Tmin=(700,'K'), Tmax=(1500,'K'), comment="""Matched reaction 346 C2H5O-3 <=> C2H5O-4 in intra_H_migration/training This reaction matched rate rule [R2H_S;C_rad_out_2H;Cs_H_out_H/NonDeO] family: intra_H_migration""")
H298 (kcal/mol) = 7.38
S298 (cal/mol*K) = 1.34
G298 (kcal/mol) = 6.98
! Template reaction: intra_H_migration ! Flux pairs: C2H5O(225), C2H5O(189); ! Matched reaction 346 C2H5O-3 <=> C2H5O-4 in intra_H_migration/training ! This reaction matched rate rule [R2H_S;C_rad_out_2H;Cs_H_out_H/NonDeO] ! family: intra_H_migration C2H5O(225)=C2H5O(189) 4.410000e+13 0.000 45.000
570. C2H5O(42) ⇔ C2H5O(189) intra_H_migration
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.8+5.2+8.0+9.6
Arrhenius(A=(62433.6,'s^-1'), n=2.54422, Ea=(138.678,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [R3H_SS;O_rad_out;Cs_H_out_2H] + [R3H_SS_Cs;Y_rad_out;Cs_H_out_2H] + [R3H_SS_Cs;O_rad_out;Cs_H_out] for rate rule [R3H_SS_Cs;O_rad_out;Cs_H_out_2H] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 3.0 family: intra_H_migration""")
H298 (kcal/mol) = -3.08
S298 (cal/mol*K) = 1.36
G298 (kcal/mol) = -3.49
! Template reaction: intra_H_migration ! Flux pairs: C2H5O(42), C2H5O(189); ! Estimated using average of templates [R3H_SS;O_rad_out;Cs_H_out_2H] + [R3H_SS_Cs;Y_rad_out;Cs_H_out_2H] + [R3H_SS_Cs;O_rad_out;Cs_H_out] for rate rule ! [R3H_SS_Cs;O_rad_out;Cs_H_out_2H] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 3.0 ! family: intra_H_migration C2H5O(42)=C2H5O(189) 6.243359e+04 2.544 33.145
572. HO2(7) + C2H4O(222) ⇔ oxygen(2) + C2H5O(189) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.4+5.1+4.9+4.9
Arrhenius(A=(49497.5,'m^3/(mol*s)'), n=0, Ea=(-6.8513,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Orad_O_H;Y_rad_birad_trirad_quadrad] for rate rule [Orad_O_H;Y_1centerbirad] Euclidian distance = 1.0 family: H_Abstraction""")
H298 (kcal/mol) = -56.85
S298 (cal/mol*K) = -5.64
G298 (kcal/mol) = -55.17
! Template reaction: H_Abstraction ! Flux pairs: HO2(7), oxygen(2); C2H4O(222), C2H5O(189); ! Estimated using template [Orad_O_H;Y_rad_birad_trirad_quadrad] for rate rule [Orad_O_H;Y_1centerbirad] ! Euclidian distance = 1.0 ! family: H_Abstraction HO2(7)+C2H4O(222)=oxygen(2)+C2H5O(189) 4.949747e+10 0.000 -1.637
573. HO2(7) + C2H4O(193) ⇔ oxygen(2) + C2H5O(189) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.1+5.1+5.1+5.1
Arrhenius(A=(1.4e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""From training reaction 200 used for Orad_O_H;O_rad/NonDeC Exact match found for rate rule [Orad_O_H;O_rad/NonDeC] Euclidian distance = 0 family: H_Abstraction""")
H298 (kcal/mol) = -54.18
S298 (cal/mol*K) = -6.62
G298 (kcal/mol) = -52.21
! Template reaction: H_Abstraction ! Flux pairs: HO2(7), oxygen(2); C2H4O(193), C2H5O(189); ! From training reaction 200 used for Orad_O_H;O_rad/NonDeC ! Exact match found for rate rule [Orad_O_H;O_rad/NonDeC] ! Euclidian distance = 0 ! family: H_Abstraction HO2(7)+C2H4O(193)=oxygen(2)+C2H5O(189) 1.400000e+11 0.000 0.000
574. oxygen(2) + C2H5O(189) ⇔ S(226) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.3+6.4+6.4+6.5
Arrhenius(A=(203262,'m^3/(mol*s)'), n=0.35323, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.0148472730165, var=2.75207767881, Tref=1000.0, N=9, correlation='Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-4R!H-R',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-4R!H-R Total Standard Deviation in ln(k): 3.36303735057 Exact match found for rate rule [Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-4R!H-R] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: R_Recombination""")
H298 (kcal/mol) = -34.27
S298 (cal/mol*K) = -33.93
G298 (kcal/mol) = -24.16
! Template reaction: R_Recombination ! Flux pairs: C2H5O(189), S(226); oxygen(2), S(226); ! BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-4R!H-R ! Total Standard Deviation in ln(k): 3.36303735057 ! Exact match found for rate rule [Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-4R!H-R] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: R_Recombination oxygen(2)+C2H5O(189)=S(226) 2.032620e+11 0.353 0.000
575. OH(D)(9) + CCO(171) ⇔ H2O(35) + C2H5O(189) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.6+6.2+6.6+6.9
Arrhenius(A=(9400,'cm^3/(mol*s)'), n=2.67, Ea=(-1004,'cal/mol'), T0=(1,'K'), comment="""Matched reaction 227 C2H6O-2 + OH <=> CH2CH2OH_p + H2O_p in H_Abstraction/training This reaction matched rate rule [O_pri;C_rad/H2/Cs] family: H_Abstraction""")
H298 (kcal/mol) = -15.99
S298 (cal/mol*K) = 3.39
G298 (kcal/mol) = -17.00
! Template reaction: H_Abstraction ! Flux pairs: CCO(171), C2H5O(189); OH(D)(9), H2O(35); ! Matched reaction 227 C2H6O-2 + OH <=> CH2CH2OH_p + H2O_p in H_Abstraction/training ! This reaction matched rate rule [O_pri;C_rad/H2/Cs] ! family: H_Abstraction OH(D)(9)+CCO(171)=H2O(35)+C2H5O(189) 9.400000e+03 2.670 -1.004
576. CO2(114) + C2H5O(189) ⇔ S(227) 1,3_Insertion_CO2
T/[K] 500100015002000
log10(k/[mole,m,s]) -36.7-14.8-7.3-3.4
Arrhenius(A=(0.0773336,'m^3/(mol*s)'), n=2.49917, Ea=(405.325,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [CO2;R_H] + [CO2_Od;RR'] for rate rule [CO2_Od;R_H] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 4.0 family: 1,3_Insertion_CO2""")
H298 (kcal/mol) = 11.20
S298 (cal/mol*K) = -30.20
G298 (kcal/mol) = 20.20
! Template reaction: 1,3_Insertion_CO2 ! Flux pairs: C2H5O(189), S(227); CO2(114), S(227); ! Estimated using average of templates [CO2;R_H] + [CO2_Od;RR'] for rate rule [CO2_Od;R_H] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 4.0 ! family: 1,3_Insertion_CO2 CO2(114)+C2H5O(189)=S(227) 7.733360e+04 2.499 96.875
577. CO2(114) + C2H5O(189) ⇔ S(228) 1,3_Insertion_CO2
T/[K] 500100015002000
log10(k/[mole,m,s]) -26.8-9.6-3.8-0.8
Arrhenius(A=(20.4811,'m^3/(mol*s)'), n=1.86833, Ea=(316.938,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [CO2_Cdd;R_H] Euclidian distance = 0 Multiplied by reaction path degeneracy 4.0 family: 1,3_Insertion_CO2""")
H298 (kcal/mol) = 3.70
S298 (cal/mol*K) = -29.45
G298 (kcal/mol) = 12.48
! Template reaction: 1,3_Insertion_CO2 ! Flux pairs: C2H5O(189), S(228); CO2(114), S(228); ! Estimated using an average for rate rule [CO2_Cdd;R_H] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 4.0 ! family: 1,3_Insertion_CO2 CO2(114)+C2H5O(189)=S(228) 2.048111e+07 1.868 75.750
578. CHO2(133) + C2H4O(222) ⇔ CO2(114) + C2H5O(189) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+6.9+7.0+7.1
Arrhenius(A=(163881,'m^3/(mol*s)'), n=0.5625, Ea=(-0.56484,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_1centerbirad;O_Rrad] for rate rule [Y_1centerbirad;O_COrad] Euclidian distance = 1.0 family: Disproportionation""")
H298 (kcal/mol) = -109.02
S298 (cal/mol*K) = -9.22
G298 (kcal/mol) = -106.27
! Template reaction: Disproportionation ! Flux pairs: C2H4O(222), C2H5O(189); CHO2(133), CO2(114); ! Estimated using template [Y_1centerbirad;O_Rrad] for rate rule [Y_1centerbirad;O_COrad] ! Euclidian distance = 1.0 ! family: Disproportionation CHO2(133)+C2H4O(222)=CO2(114)+C2H5O(189) 1.638813e+11 0.562 -0.135
579. CHO2(133) + C2H4O(224) ⇔ CO2(114) + C2H5O(189) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.7+7.0+7.1+7.2
Arrhenius(A=(21579.2,'m^3/(mol*s)'), n=0.872005, Ea=(-0.430616,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;O_Rrad] for rate rule [Y_rad;O_COrad] Euclidian distance = 1.0 family: Disproportionation""")
H298 (kcal/mol) = -95.88
S298 (cal/mol*K) = -10.22
G298 (kcal/mol) = -92.83
! Template reaction: Disproportionation ! Estimated using template [Y_rad;O_Rrad] for rate rule [Y_rad;O_COrad] ! Euclidian distance = 1.0 ! family: Disproportionation CHO2(133)+C2H4O(224)=CO2(114)+C2H5O(189) 2.157921e+10 0.872 -0.103
580. CHO2(133) + C2H4O(193) ⇔ CO2(114) + C2H5O(189) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.4+7.4+7.4+7.4
Arrhenius(A=(2.41e+13,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [O_rad/NonDeC;O_Rrad] for rate rule [O_rad/NonDeC;O_COrad] Euclidian distance = 1.0 family: Disproportionation""")
H298 (kcal/mol) = -106.34
S298 (cal/mol*K) = -10.20
G298 (kcal/mol) = -103.30
! Template reaction: Disproportionation ! Estimated using template [O_rad/NonDeC;O_Rrad] for rate rule [O_rad/NonDeC;O_COrad] ! Euclidian distance = 1.0 ! family: Disproportionation CHO2(133)+C2H4O(193)=CO2(114)+C2H5O(189) 2.410000e+13 0.000 0.000
581. CHO2(70) + C2H4O(222) ⇔ CO2(114) + C2H5O(189) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+6.9+7.0+7.1
Arrhenius(A=(69256.1,'m^3/(mol*s)'), n=0.677083, Ea=(-0.978591,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_1centerbirad;XH_s_Rrad] for rate rule [Y_1centerbirad;COpri_Orad] Euclidian distance = 2.0 family: Disproportionation""")
H298 (kcal/mol) = -112.27
S298 (cal/mol*K) = -7.85
G298 (kcal/mol) = -109.93
! Template reaction: Disproportionation ! Estimated using template [Y_1centerbirad;XH_s_Rrad] for rate rule [Y_1centerbirad;COpri_Orad] ! Euclidian distance = 2.0 ! family: Disproportionation CHO2(70)+C2H4O(222)=CO2(114)+C2H5O(189) 6.925605e+10 0.677 -0.234
582. CHO2(70) + C2H4O(224) ⇔ CO2(114) + C2H5O(189) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.2+6.4+6.6+6.7
Arrhenius(A=(66100.3,'m^3/(mol*s)'), n=0.573402, Ea=(1.80715,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;XH_s_Rrad] for rate rule [Y_rad;COpri_Orad] Euclidian distance = 2.0 family: Disproportionation""")
H298 (kcal/mol) = -99.13
S298 (cal/mol*K) = -8.85
G298 (kcal/mol) = -96.49
! Template reaction: Disproportionation ! Estimated using template [Y_rad;XH_s_Rrad] for rate rule [Y_rad;COpri_Orad] ! Euclidian distance = 2.0 ! family: Disproportionation CHO2(70)+C2H4O(224)=CO2(114)+C2H5O(189) 6.610032e+10 0.573 0.432
583. CHO2(70) + C2H4O(193) ⇔ CO2(114) + C2H5O(189) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.4+7.4+7.4+7.4
Arrhenius(A=(2.41e+13,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [O_rad/NonDeC;XH_s_Rrad] for rate rule [O_rad/NonDeC;COpri_Orad] Euclidian distance = 2.0 family: Disproportionation""")
H298 (kcal/mol) = -109.59
S298 (cal/mol*K) = -8.84
G298 (kcal/mol) = -106.96
! Template reaction: Disproportionation ! Estimated using template [O_rad/NonDeC;XH_s_Rrad] for rate rule [O_rad/NonDeC;COpri_Orad] ! Euclidian distance = 2.0 ! family: Disproportionation CHO2(70)+C2H4O(193)=CO2(114)+C2H5O(189) 2.410000e+13 0.000 0.000
584. CO2(114) + C2H5O(189) ⇔ S(229) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -3.6+1.2+3.0+4.0
Arrhenius(A=(0.00486026,'m^3/(mol*s)'), n=2.5384, Ea=(78.3054,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R_R;CsJ-CsHH] for rate rule [Od_Cdd-O2d;CsJ-CsHH] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond Ea raised from 74.1 to 78.3 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 17.72
S298 (cal/mol*K) = -31.45
G298 (kcal/mol) = 27.09
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C2H5O(189), S(229); CO2(114), S(229); ! Estimated using template [R_R;CsJ-CsHH] for rate rule [Od_Cdd-O2d;CsJ-CsHH] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 2.0 ! family: R_Addition_MultipleBond ! Ea raised from 74.1 to 78.3 kJ/mol to match endothermicity of reaction. CO2(114)+C2H5O(189)=S(229) 4.860255e+03 2.538 18.715
585. CO2(114) + C2H5O(189) ⇔ S(230) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.2+3.1+4.4+5.0
Arrhenius(A=(8.04,'m^3/(mol*s)'), n=1.68, Ea=(54.1828,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cdd_Od;CsJ] for rate rule [CO2;CsJ-CsHH] Euclidian distance = 1.4142135623730951 family: R_Addition_MultipleBond""")
H298 (kcal/mol) = 9.65
S298 (cal/mol*K) = -32.05
G298 (kcal/mol) = 19.20
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C2H5O(189), S(230); CO2(114), S(230); ! Estimated using template [Cdd_Od;CsJ] for rate rule [CO2;CsJ-CsHH] ! Euclidian distance = 1.4142135623730951 ! family: R_Addition_MultipleBond CO2(114)+C2H5O(189)=S(230) 8.040000e+06 1.680 12.950
586. C2H4(166) + C2H5O(189) ⇔ C4H9O(231) 1,3_Insertion_ROR
T/[K] 500100015002000
log10(k/[mole,m,s]) -16.5-5.3-1.3+0.7
Arrhenius(A=(94.6,'cm^3/(mol*s)'), n=3, Ea=(196.648,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using an average for rate rule [Cd/unsub_Cd/unsub;H_OCs] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: 1,3_Insertion_ROR""")
H298 (kcal/mol) = -15.00
S298 (cal/mol*K) = -35.96
G298 (kcal/mol) = -4.28
! Template reaction: 1,3_Insertion_ROR ! Flux pairs: C2H5O(189), C4H9O(231); C2H4(166), C4H9O(231); ! Estimated using an average for rate rule [Cd/unsub_Cd/unsub;H_OCs] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: 1,3_Insertion_ROR C2H4(166)+C2H5O(189)=C4H9O(231) 9.460000e+01 3.000 47.000
587. C2H4(166) + C2H5O(189) ⇔ C4H9O(232) 1,3_Insertion_ROR
T/[K] 500100015002000
log10(k/[mole,m,s]) -34.1-15.7-9.3-5.9
Arrhenius(A=(3.58e-05,'cm^3/(mol*s)'), n=3.97, Ea=(329.281,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using an average for rate rule [Cd/unsub_Cd/unsub;R_OH] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: 1,3_Insertion_ROR""")
H298 (kcal/mol) = -24.05
S298 (cal/mol*K) = -32.47
G298 (kcal/mol) = -14.38
! Template reaction: 1,3_Insertion_ROR ! Flux pairs: C2H5O(189), C4H9O(232); C2H4(166), C4H9O(232); ! Estimated using an average for rate rule [Cd/unsub_Cd/unsub;R_OH] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: 1,3_Insertion_ROR C2H4(166)+C2H5O(189)=C4H9O(232) 3.580000e-05 3.970 78.700 DUPLICATE
588. C2H4O(222) + C2H5(58) ⇔ C2H4(166) + C2H5O(189) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.0+8.0+8.0+8.0
Arrhenius(A=(9.03e+13,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using an average for rate rule [Y_1centerbirad;Cmethyl_Csrad] Euclidian distance = 0 Multiplied by reaction path degeneracy 3.0 family: Disproportionation""")
H298 (kcal/mol) = -72.50
S298 (cal/mol*K) = -7.32
G298 (kcal/mol) = -70.32
! Template reaction: Disproportionation ! Flux pairs: C2H4O(222), C2H5O(189); C2H5(58), C2H4(166); ! Estimated using an average for rate rule [Y_1centerbirad;Cmethyl_Csrad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 3.0 ! family: Disproportionation C2H4O(222)+C2H5(58)=C2H4(166)+C2H5O(189) 9.030000e+13 0.000 0.000
589. C2H4O(224) + C2H5(58) ⇔ C2H4(166) + C2H5O(189) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+6.8+6.7+6.6
Arrhenius(A=(6.57e+14,'cm^3/(mol*s)','*|/',1.1), n=-0.68, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 5 used for Y_rad;Cmethyl_Csrad Exact match found for rate rule [Y_rad;Cmethyl_Csrad] Euclidian distance = 0 Multiplied by reaction path degeneracy 3.0 family: Disproportionation""")
H298 (kcal/mol) = -59.36
S298 (cal/mol*K) = -8.32
G298 (kcal/mol) = -56.88
! Template reaction: Disproportionation ! From training reaction 5 used for Y_rad;Cmethyl_Csrad ! Exact match found for rate rule [Y_rad;Cmethyl_Csrad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 3.0 ! family: Disproportionation C2H4O(224)+C2H5(58)=C2H4(166)+C2H5O(189) 6.570000e+14 -0.680 0.000
590. C2H4O(193) + C2H5(58) ⇔ C2H4(166) + C2H5O(189) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.9+7.9+7.9+7.9
Arrhenius(A=(7.23e+07,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [O_rad;Cmethyl_Csrad] + [O_rad/NonDeC;XH_s_Rrad] for rate rule [O_rad/NonDeC;Cmethyl_Csrad] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 3.0 family: Disproportionation""")
H298 (kcal/mol) = -69.83
S298 (cal/mol*K) = -8.31
G298 (kcal/mol) = -67.35
! Template reaction: Disproportionation ! Estimated using average of templates [O_rad;Cmethyl_Csrad] + [O_rad/NonDeC;XH_s_Rrad] for rate rule [O_rad/NonDeC;Cmethyl_Csrad] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 3.0 ! family: Disproportionation C2H4O(193)+C2H5(58)=C2H4(166)+C2H5O(189) 7.230000e+13 0.000 0.000
591. C2H3(183) + CCO(171) ⇔ C2H4(166) + C2H5O(189) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.5+3.6+4.7+5.4
Arrhenius(A=(0.00054,'cm^3/(mol*s)'), n=4.55, Ea=(14.644,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C/H3/Cs;Cd_Cd\H2_pri_rad] for rate rule [C/H3/Cs\H2\O;Cd_Cd\H2_pri_rad] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 3.0 family: H_Abstraction""")
H298 (kcal/mol) = -8.43
S298 (cal/mol*K) = -1.88
G298 (kcal/mol) = -7.87
! Template reaction: H_Abstraction ! Flux pairs: CCO(171), C2H5O(189); C2H3(183), C2H4(166); ! Estimated using template [C/H3/Cs;Cd_Cd\H2_pri_rad] for rate rule [C/H3/Cs\H2\O;Cd_Cd\H2_pri_rad] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 3.0 ! family: H_Abstraction C2H3(183)+CCO(171)=C2H4(166)+C2H5O(189) 5.400000e-04 4.550 3.500
592. C2H4(166) + C2H5O(189) ⇔ C4H9O(232) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.9+3.8+4.5+5.0
Arrhenius(A=(4240,'cm^3/(mol*s)'), n=2.41, Ea=(21.171,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""From training reaction 220 used for Cds-HH_Cds-HH;CsJ-CsHH Exact match found for rate rule [Cds-HH_Cds-HH;CsJ-CsHH] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond""")
H298 (kcal/mol) = -24.05
S298 (cal/mol*K) = -32.47
G298 (kcal/mol) = -14.38
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C2H5O(189), C4H9O(232); C2H4(166), C4H9O(232); ! From training reaction 220 used for Cds-HH_Cds-HH;CsJ-CsHH ! Exact match found for rate rule [Cds-HH_Cds-HH;CsJ-CsHH] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: R_Addition_MultipleBond C2H4(166)+C2H5O(189)=C4H9O(232) 4.240000e+03 2.410 5.060 DUPLICATE
593. H(6) + C2H2(233) ⇔ C2H3(183) Birad_R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+7.0+7.0+7.0
Arrhenius(A=(1e+07,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [H_rad;Birad] Euclidian distance = 0 family: Birad_R_Recombination""")
H298 (kcal/mol) = -126.43
S298 (cal/mol*K) = -26.44
G298 (kcal/mol) = -118.55
! Template reaction: Birad_R_Recombination ! Flux pairs: H(6), C2H3(183); C2H2(233), C2H3(183); ! Estimated using an average for rate rule [H_rad;Birad] ! Euclidian distance = 0 ! family: Birad_R_Recombination H(6)+C2H2(233)=C2H3(183) 1.000000e+13 0.000 0.000
595. H(6) + C2H2(235) ⇔ C2H3(183) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.2+8.2+8.2+8.2
Arrhenius(A=(1.27099e+08,'m^3/(mol*s)'), n=0.0334649, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.265312187046, var=2.03347824868, Tref=1000.0, N=24, correlation='Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R',), comment="""BM rule fitted to 2 training reactions at node Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R Total Standard Deviation in ln(k): 3.5253673363 Exact match found for rate rule [Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: R_Recombination""")
H298 (kcal/mol) = -111.20
S298 (cal/mol*K) = -27.43
G298 (kcal/mol) = -103.03
! Template reaction: R_Recombination ! Flux pairs: C2H2(235), C2H3(183); H(6), C2H3(183); ! BM rule fitted to 2 training reactions at node Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R ! Total Standard Deviation in ln(k): 3.5253673363 ! Exact match found for rate rule [Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: R_Recombination H(6)+C2H2(235)=C2H3(183) 1.270994e+14 0.033 0.000
596. CH3(5) + C2H4(165) ⇔ methane(1) + C2H3(183) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+7.3+7.6+7.8
Arrhenius(A=(18.2301,'m^3/(mol*s)'), n=1.92811, Ea=(-4.76984,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;XH_s_Rbirad] for rate rule [C_methyl;CH_s_Rbirad] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 3.0 family: Disproportionation""")
H298 (kcal/mol) = -67.78
S298 (cal/mol*K) = -3.92
G298 (kcal/mol) = -66.61
! Template reaction: Disproportionation ! Flux pairs: CH3(5), methane(1); C2H4(165), C2H3(183); ! Estimated using template [Y_rad;XH_s_Rbirad] for rate rule [C_methyl;CH_s_Rbirad] ! Euclidian distance = 2.23606797749979 ! Multiplied by reaction path degeneracy 3.0 ! family: Disproportionation CH3(5)+C2H4(165)=methane(1)+C2H3(183) 1.823005e+07 1.928 -1.140
598. HO2(7) + C2H2(233) ⇔ oxygen(2) + C2H3(183) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.4+5.1+4.9+4.9
Arrhenius(A=(49497.5,'m^3/(mol*s)'), n=0, Ea=(-6.8513,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Orad_O_H;Y_rad_birad_trirad_quadrad] for rate rule [Orad_O_H;Y_1centerbirad] Euclidian distance = 1.0 family: H_Abstraction""")
H298 (kcal/mol) = -74.76
S298 (cal/mol*K) = -4.74
G298 (kcal/mol) = -73.34
! Template reaction: H_Abstraction ! Flux pairs: HO2(7), oxygen(2); C2H2(233), C2H3(183); ! Estimated using template [Orad_O_H;Y_rad_birad_trirad_quadrad] for rate rule [Orad_O_H;Y_1centerbirad] ! Euclidian distance = 1.0 ! family: H_Abstraction HO2(7)+C2H2(233)=oxygen(2)+C2H3(183) 4.949747e+10 0.000 -1.637
599. oxygen(2) + C2H3(183) ⇔ S(236) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+6.8+6.8+6.8
Arrhenius(A=(6e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Matched reaction 116 O2 + C2H3 <=> C2H3O2 in R_Recombination/training This reaction matched rate rule [Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_N-Sp-4R!H-2R_N-4R!H->O] family: R_Recombination""")
H298 (kcal/mol) = -41.89
S298 (cal/mol*K) = -33.65
G298 (kcal/mol) = -31.86
! Template reaction: R_Recombination ! Flux pairs: C2H3(183), S(236); oxygen(2), S(236); ! Matched reaction 116 O2 + C2H3 <=> C2H3O2 in R_Recombination/training ! This reaction matched rate rule [Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_N-Sp-4R!H-2R_N-4R!H->O] ! family: R_Recombination oxygen(2)+C2H3(183)=S(236) 6.000000e+12 0.000 0.000
601. CH2(T)(8) + C2H4(165) ⇔ CH3(5) + C2H3(183) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.4+7.7+7.9+8.0
Arrhenius(A=(990,'m^3/(mol*s)'), n=1.5, Ea=(-3.72376,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_1centerbirad;XH_s_Rbirad] for rate rule [CH2_triplet;CH_s_Rbirad] Euclidian distance = 1.4142135623730951 Multiplied by reaction path degeneracy 3.0 family: Disproportionation""")
H298 (kcal/mol) = -73.74
S298 (cal/mol*K) = -2.29
G298 (kcal/mol) = -73.06
! Template reaction: Disproportionation ! Flux pairs: CH2(T)(8), CH3(5); C2H4(165), C2H3(183); ! Estimated using template [Y_1centerbirad;XH_s_Rbirad] for rate rule [CH2_triplet;CH_s_Rbirad] ! Euclidian distance = 1.4142135623730951 ! Multiplied by reaction path degeneracy 3.0 ! family: Disproportionation CH2(T)(8)+C2H4(165)=CH3(5)+C2H3(183) 9.900000e+08 1.500 -0.890
603. methane(1) + C2H2(233) ⇔ CH3(5) + C2H3(183) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.8+4.4+5.7+6.4
Arrhenius(A=(200651,'m^3/(mol*s)'), n=0.833333, Ea=(64.9405,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C_methane;Y_1centerbirad] Euclidian distance = 0 Multiplied by reaction path degeneracy 4.0 family: H_Abstraction""")
H298 (kcal/mol) = -21.62
S298 (cal/mol*K) = 2.87
G298 (kcal/mol) = -22.48
! Template reaction: H_Abstraction ! Flux pairs: methane(1), CH3(5); C2H2(233), C2H3(183); ! Estimated using an average for rate rule [C_methane;Y_1centerbirad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 4.0 ! family: H_Abstraction methane(1)+C2H2(233)=CH3(5)+C2H3(183) 2.006512e+11 0.833 15.521
606. oxygen(2) + C2H4(165) ⇔ HO2(7) + C2H3(183) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.5+7.8+8.0+8.2
Arrhenius(A=(264.166,'m^3/(mol*s)'), n=1.71331, Ea=(-4.17927,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad_birad_trirad_quadrad;XH_s_Rbirad] for rate rule [O2b;CH_s_Rbirad] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 6.0 family: Disproportionation""")
H298 (kcal/mol) = -14.65
S298 (cal/mol*K) = 3.69
G298 (kcal/mol) = -15.75
! Template reaction: Disproportionation ! Flux pairs: oxygen(2), HO2(7); C2H4(165), C2H3(183); ! Estimated using template [Y_rad_birad_trirad_quadrad;XH_s_Rbirad] for rate rule [O2b;CH_s_Rbirad] ! Euclidian distance = 2.23606797749979 ! Multiplied by reaction path degeneracy 6.0 ! family: Disproportionation oxygen(2)+C2H4(165)=HO2(7)+C2H3(183) 2.641656e+08 1.713 -0.999
607. OO(11) + C2H2(233) ⇔ HO2(7) + C2H3(183) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.1+4.4+5.2+5.7
Arrhenius(A=(14.197,'m^3/(mol*s)'), n=1.66084, Ea=(34.0664,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [O/H/NonDeO;Y_1centerbirad] + [H2O2;Y_rad_birad_trirad_quadrad] for rate rule [H2O2;Y_1centerbirad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: H_Abstraction""")
H298 (kcal/mol) = -41.30
S298 (cal/mol*K) = 0.06
G298 (kcal/mol) = -41.32
! Template reaction: H_Abstraction ! Flux pairs: OO(11), HO2(7); C2H2(233), C2H3(183); ! Estimated using average of templates [O/H/NonDeO;Y_1centerbirad] + [H2O2;Y_rad_birad_trirad_quadrad] for rate rule [H2O2;Y_1centerbirad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: H_Abstraction OO(11)+C2H2(233)=HO2(7)+C2H3(183) 1.419702e+07 1.661 8.142
608. HO2(7) + C2H3(183) ⇔ S(237) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.0+6.1+6.1+6.2
Arrhenius(A=(106477,'m^3/(mol*s)'), n=0.348287, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.0108230153501, var=2.70964383578, Tref=1000.0, N=19, correlation='Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R Total Standard Deviation in ln(k): 3.32718707999 Exact match found for rate rule [Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R] Euclidian distance = 0 family: R_Recombination""")
H298 (kcal/mol) = -78.41
S298 (cal/mol*K) = -39.59
G298 (kcal/mol) = -66.62
! Template reaction: R_Recombination ! Flux pairs: C2H3(183), S(237); HO2(7), S(237); ! BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R ! Total Standard Deviation in ln(k): 3.32718707999 ! Exact match found for rate rule [Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R] ! Euclidian distance = 0 ! family: R_Recombination HO2(7)+C2H3(183)=S(237) 1.064770e+11 0.348 0.000
609. CHO(34) + C2H4(165) ⇔ CH2O(25) + C2H3(183) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+7.3+7.6+7.8
Arrhenius(A=(18.2301,'m^3/(mol*s)'), n=1.92811, Ea=(-4.76984,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;XH_s_Rbirad] for rate rule [CO_pri_rad;CH_s_Rbirad] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 3.0 family: Disproportionation""")
H298 (kcal/mol) = -51.42
S298 (cal/mol*K) = -3.39
G298 (kcal/mol) = -50.41
! Template reaction: Disproportionation ! Flux pairs: CHO(34), C2H3(183); C2H4(165), CH2O(25); ! Estimated using template [Y_rad;XH_s_Rbirad] for rate rule [CO_pri_rad;CH_s_Rbirad] ! Euclidian distance = 2.23606797749979 ! Multiplied by reaction path degeneracy 3.0 ! family: Disproportionation CHO(34)+C2H4(165)=CH2O(25)+C2H3(183) 1.823005e+07 1.928 -1.140
610. CH3O(36) + C2H2(233) ⇔ CH2O(25) + C2H3(183) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+7.0+7.0+7.0
Arrhenius(A=(1.04587e+07,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Y_1centerbirad;O_Csrad] Euclidian distance = 0 family: Disproportionation""")
H298 (kcal/mol) = -94.95
S298 (cal/mol*K) = -5.77
G298 (kcal/mol) = -93.23
! Template reaction: Disproportionation ! Estimated using an average for rate rule [Y_1centerbirad;O_Csrad] ! Euclidian distance = 0 ! family: Disproportionation CH3O(36)+C2H2(233)=CH2O(25)+C2H3(183) 1.045868e+13 0.000 0.000
611. CH3O(36) + C2H2(235) ⇔ CH2O(25) + C2H3(183) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.2+8.2+8.2+8.2
Arrhenius(A=(1.698e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), comment="""From training reaction 57 used for Y_rad;O_Csrad Exact match found for rate rule [Y_rad;O_Csrad] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -79.72
S298 (cal/mol*K) = -6.76
G298 (kcal/mol) = -77.70
! Template reaction: Disproportionation ! From training reaction 57 used for Y_rad;O_Csrad ! Exact match found for rate rule [Y_rad;O_Csrad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation CH3O(36)+C2H2(235)=CH2O(25)+C2H3(183) 1.698000e+14 0.000 0.000
612. CH3O(17) + C2H2(233) ⇔ CH2O(25) + C2H3(183) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.8+7.8+7.9+7.9
Arrhenius(A=(4.47038e+06,'m^3/(mol*s)'), n=0.375, Ea=(-0.93094,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Y_rad_birad_trirad_quadrad;Cmethyl_Orad] + [Y_1centerbirad;Cmethyl_Rrad] for rate rule [Y_1centerbirad;Cmethyl_Orad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 3.0 family: Disproportionation""")
H298 (kcal/mol) = -102.71
S298 (cal/mol*K) = -5.38
G298 (kcal/mol) = -101.11
! Template reaction: Disproportionation ! Estimated using average of templates [Y_rad_birad_trirad_quadrad;Cmethyl_Orad] + [Y_1centerbirad;Cmethyl_Rrad] for rate rule ! [Y_1centerbirad;Cmethyl_Orad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 3.0 ! family: Disproportionation CH3O(17)+C2H2(233)=CH2O(25)+C2H3(183) 4.470382e+12 0.375 -0.222
613. CH3O(17) + C2H2(235) ⇔ CH2O(25) + C2H3(183) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.0+8.0+8.0+8.0
Arrhenius(A=(1.086e+14,'cm^3/(mol*s)','*|/',3.16), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1000,'K'), comment="""Estimated using an average for rate rule [Y_rad;Cmethyl_Orad] Euclidian distance = 0 Multiplied by reaction path degeneracy 6.0 family: Disproportionation""")
H298 (kcal/mol) = -87.48
S298 (cal/mol*K) = -6.37
G298 (kcal/mol) = -85.58
! Template reaction: Disproportionation ! Estimated using an average for rate rule [Y_rad;Cmethyl_Orad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 6.0 ! family: Disproportionation CH3O(17)+C2H2(235)=CH2O(25)+C2H3(183) 1.086000e+14 0.000 0.000
614. CH2O(25) + C2H3(183) ⇔ C3H5O(238) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.4+5.2+6.1+6.6
Arrhenius(A=(0.0455163,'m^3/(mol*s)'), n=2.55899, Ea=(20.7982,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [R_R;CdsJ-H] + [Od_CO-HH;YJ] for rate rule [Od_CO-HH;CdsJ-H] Euclidian distance = 3.0 family: R_Addition_MultipleBond""")
H298 (kcal/mol) = -31.50
S298 (cal/mol*K) = -38.30
G298 (kcal/mol) = -20.08
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C2H3(183), C3H5O(238); CH2O(25), C3H5O(238); ! Estimated using average of templates [R_R;CdsJ-H] + [Od_CO-HH;YJ] for rate rule [Od_CO-HH;CdsJ-H] ! Euclidian distance = 3.0 ! family: R_Addition_MultipleBond CH2O(25)+C2H3(183)=C3H5O(238) 4.551630e+04 2.559 4.971
615. CH2O(25) + C2H3(183) ⇔ C3H5O(239) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.1+3.5+4.4+4.9
Arrhenius(A=(1.71822,'m^3/(mol*s)'), n=1.70323, Ea=(35.8263,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Cd_R;CdsJ-H] + [CO-HH_O;CJ] for rate rule [CO-HH_O;CdsJ-H] Euclidian distance = 2.0 family: R_Addition_MultipleBond""")
H298 (kcal/mol) = -23.31
S298 (cal/mol*K) = -32.67
G298 (kcal/mol) = -13.57
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C2H3(183), C3H5O(239); CH2O(25), C3H5O(239); ! Estimated using average of templates [Cd_R;CdsJ-H] + [CO-HH_O;CJ] for rate rule [CO-HH_O;CdsJ-H] ! Euclidian distance = 2.0 ! family: R_Addition_MultipleBond CH2O(25)+C2H3(183)=C3H5O(239) 1.718218e+06 1.703 8.563
616. OH(D)(9) + C2H4(165) ⇔ H2O(35) + C2H3(183) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+7.1+7.4+7.6
Arrhenius(A=(7.2e+06,'cm^3/(mol*s)'), n=2, Ea=(-4.97896,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [O_pri_rad;XH_s_Rbirad] for rate rule [O_pri_rad;CH_s_Rbirad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 3.0 family: Disproportionation""")
H298 (kcal/mol) = -81.74
S298 (cal/mol*K) = -0.90
G298 (kcal/mol) = -81.47
! Template reaction: Disproportionation ! Flux pairs: OH(D)(9), H2O(35); C2H4(165), C2H3(183); ! Estimated using template [O_pri_rad;XH_s_Rbirad] for rate rule [O_pri_rad;CH_s_Rbirad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 3.0 ! family: Disproportionation OH(D)(9)+C2H4(165)=H2O(35)+C2H3(183) 7.200000e+06 2.000 -1.190
617. C2H4(165) + C2H5(58) ⇔ C2H3(183) + CC(14) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.1+6.4+6.4+6.5
Arrhenius(A=(6.9203e+06,'m^3/(mol*s)'), n=-0.07, Ea=(5.0208,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C_rad/H2/Cs;XH_Rrad_birad] for rate rule [C_rad/H2/Cs;CH_s_Rbirad] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 3.0 family: Disproportionation""")
H298 (kcal/mol) = -64.07
S298 (cal/mol*K) = -6.82
G298 (kcal/mol) = -62.04
! Template reaction: Disproportionation ! Flux pairs: C2H5(58), CC(14); C2H4(165), C2H3(183); ! Estimated using template [C_rad/H2/Cs;XH_Rrad_birad] for rate rule [C_rad/H2/Cs;CH_s_Rbirad] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 3.0 ! family: Disproportionation C2H4(165)+C2H5(58)=C2H3(183)+CC(14) 6.920297e+12 -0.070 1.200
618. CO2(114) + C2H3(183) ⇔ S(240) 1,3_Insertion_CO2
T/[K] 500100015002000
log10(k/[mole,m,s]) -36.7-14.8-7.3-3.4
Arrhenius(A=(0.0773336,'m^3/(mol*s)'), n=2.49917, Ea=(405.325,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [CO2;R_H] + [CO2_Od;RR'] for rate rule [CO2_Od;R_H] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 4.0 family: 1,3_Insertion_CO2""")
H298 (kcal/mol) = 15.15
S298 (cal/mol*K) = -33.66
G298 (kcal/mol) = 25.19
! Template reaction: 1,3_Insertion_CO2 ! Flux pairs: C2H3(183), S(240); CO2(114), S(240); ! Estimated using average of templates [CO2;R_H] + [CO2_Od;RR'] for rate rule [CO2_Od;R_H] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 4.0 ! family: 1,3_Insertion_CO2 CO2(114)+C2H3(183)=S(240) 7.733360e+04 2.499 96.875
619. CO2(114) + C2H3(183) ⇔ S(241) 1,3_Insertion_CO2
T/[K] 500100015002000
log10(k/[mole,m,s]) -26.8-9.6-3.8-0.8
Arrhenius(A=(20.4811,'m^3/(mol*s)'), n=1.86833, Ea=(316.938,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [CO2_Cdd;R_H] Euclidian distance = 0 Multiplied by reaction path degeneracy 4.0 family: 1,3_Insertion_CO2""")
H298 (kcal/mol) = 24.91
S298 (cal/mol*K) = -25.95
G298 (kcal/mol) = 32.64
! Template reaction: 1,3_Insertion_CO2 ! Flux pairs: C2H3(183), S(241); CO2(114), S(241); ! Estimated using an average for rate rule [CO2_Cdd;R_H] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 4.0 ! family: 1,3_Insertion_CO2 CO2(114)+C2H3(183)=S(241) 2.048111e+07 1.868 75.750
620. CHO2(133) + C2H2(233) ⇔ CO2(114) + C2H3(183) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+6.9+7.0+7.1
Arrhenius(A=(163881,'m^3/(mol*s)'), n=0.5625, Ea=(-0.56484,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_1centerbirad;O_Rrad] for rate rule [Y_1centerbirad;O_COrad] Euclidian distance = 1.0 family: Disproportionation""")
H298 (kcal/mol) = -126.92
S298 (cal/mol*K) = -8.32
G298 (kcal/mol) = -124.44
! Template reaction: Disproportionation ! Flux pairs: C2H2(233), C2H3(183); CHO2(133), CO2(114); ! Estimated using template [Y_1centerbirad;O_Rrad] for rate rule [Y_1centerbirad;O_COrad] ! Euclidian distance = 1.0 ! family: Disproportionation CHO2(133)+C2H2(233)=CO2(114)+C2H3(183) 1.638813e+11 0.562 -0.135
621. CHO2(133) + C2H2(235) ⇔ CO2(114) + C2H3(183) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+7.3+7.4+7.5
Arrhenius(A=(43158.4,'m^3/(mol*s)'), n=0.872005, Ea=(-0.430616,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;O_Rrad] for rate rule [Y_rad;O_COrad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -111.69
S298 (cal/mol*K) = -9.31
G298 (kcal/mol) = -108.91
! Template reaction: Disproportionation ! Estimated using template [Y_rad;O_Rrad] for rate rule [Y_rad;O_COrad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation CHO2(133)+C2H2(235)=CO2(114)+C2H3(183) 4.315842e+10 0.872 -0.103
622. CHO2(70) + C2H2(233) ⇔ CO2(114) + C2H3(183) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+6.9+7.0+7.1
Arrhenius(A=(69256.1,'m^3/(mol*s)'), n=0.677083, Ea=(-0.978591,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_1centerbirad;XH_s_Rrad] for rate rule [Y_1centerbirad;COpri_Orad] Euclidian distance = 2.0 family: Disproportionation""")
H298 (kcal/mol) = -130.17
S298 (cal/mol*K) = -6.95
G298 (kcal/mol) = -128.10
! Template reaction: Disproportionation ! Estimated using template [Y_1centerbirad;XH_s_Rrad] for rate rule [Y_1centerbirad;COpri_Orad] ! Euclidian distance = 2.0 ! family: Disproportionation CHO2(70)+C2H2(233)=CO2(114)+C2H3(183) 6.925605e+10 0.677 -0.234
623. CHO2(70) + C2H2(235) ⇔ CO2(114) + C2H3(183) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.5+6.7+6.9+7.0
Arrhenius(A=(132201,'m^3/(mol*s)'), n=0.573402, Ea=(1.80715,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;XH_s_Rrad] for rate rule [Y_rad;COpri_Orad] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -114.94
S298 (cal/mol*K) = -7.94
G298 (kcal/mol) = -112.57
! Template reaction: Disproportionation ! Estimated using template [Y_rad;XH_s_Rrad] for rate rule [Y_rad;COpri_Orad] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation CHO2(70)+C2H2(235)=CO2(114)+C2H3(183) 1.322006e+11 0.573 0.432
624. CO2(114) + C2H3(183) ⇔ S(242) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.8+5.3+5.9+6.3
Arrhenius(A=(1.77831,'m^3/(mol*s)'), n=1.94798, Ea=(16.0907,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R_R;CdsJ-H] for rate rule [Od_Cdd-O2d;CdsJ-H] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond Ea raised from 13.6 to 16.1 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 3.19
S298 (cal/mol*K) = -36.08
G298 (kcal/mol) = 13.94
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C2H3(183), S(242); CO2(114), S(242); ! Estimated using template [R_R;CdsJ-H] for rate rule [Od_Cdd-O2d;CdsJ-H] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 2.0 ! family: R_Addition_MultipleBond ! Ea raised from 13.6 to 16.1 kJ/mol to match endothermicity of reaction. CO2(114)+C2H3(183)=S(242) 1.778312e+06 1.948 3.846
625. CO2(114) + C2H3(183) ⇔ S(243) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -4.3+0.9+2.8+3.8
Arrhenius(A=(0.0131003,'m^3/(mol*s)'), n=2.40999, Ea=(85.7021,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cd_R;CdsJ-H] for rate rule [CO2;CdsJ-H] Euclidian distance = 2.0 family: R_Addition_MultipleBond Ea raised from 81.8 to 85.7 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 19.56
S298 (cal/mol*K) = -27.81
G298 (kcal/mol) = 27.85
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C2H3(183), S(243); CO2(114), S(243); ! Estimated using template [Cd_R;CdsJ-H] for rate rule [CO2;CdsJ-H] ! Euclidian distance = 2.0 ! family: R_Addition_MultipleBond ! Ea raised from 81.8 to 85.7 kJ/mol to match endothermicity of reaction. CO2(114)+C2H3(183)=S(243) 1.310028e+04 2.410 20.483
626. C2H3(183) + C2H4(165) ⇔ C2H3(183) + C2H4(166) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+7.3+7.6+7.8
Arrhenius(A=(18.2301,'m^3/(mol*s)'), n=1.92811, Ea=(-4.76984,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;XH_s_Rbirad] for rate rule [Cd_pri_rad;CH_s_Rbirad] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 3.0 family: Disproportionation""")
H298 (kcal/mol) = -74.17
S298 (cal/mol*K) = -6.17
G298 (kcal/mol) = -72.33
! Template reaction: Disproportionation ! Flux pairs: C2H3(183), C2H3(183); C2H4(165), C2H4(166); ! Estimated using template [Y_rad;XH_s_Rbirad] for rate rule [Cd_pri_rad;CH_s_Rbirad] ! Euclidian distance = 2.23606797749979 ! Multiplied by reaction path degeneracy 3.0 ! family: Disproportionation C2H3(183)+C2H4(165)=C2H3(183)+C2H4(166) 1.823005e+07 1.928 -1.140
627. C2H2(233) + C2H5(58) ⇔ C2H3(183) + C2H4(166) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.0+8.0+8.0+8.0
Arrhenius(A=(9.03e+13,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using an average for rate rule [Y_1centerbirad;Cmethyl_Csrad] Euclidian distance = 0 Multiplied by reaction path degeneracy 3.0 family: Disproportionation""")
H298 (kcal/mol) = -90.41
S298 (cal/mol*K) = -6.43
G298 (kcal/mol) = -88.49
! Template reaction: Disproportionation ! Estimated using an average for rate rule [Y_1centerbirad;Cmethyl_Csrad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 3.0 ! family: Disproportionation C2H2(233)+C2H5(58)=C2H3(183)+C2H4(166) 9.030000e+13 0.000 0.000
628. C2H2(235) + C2H5(58) ⇔ C2H3(183) + C2H4(166) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.3+7.1+7.0+6.9
Arrhenius(A=(1.314e+15,'cm^3/(mol*s)','*|/',1.1), n=-0.68, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 5 used for Y_rad;Cmethyl_Csrad Exact match found for rate rule [Y_rad;Cmethyl_Csrad] Euclidian distance = 0 Multiplied by reaction path degeneracy 6.0 family: Disproportionation""")
H298 (kcal/mol) = -75.17
S298 (cal/mol*K) = -7.42
G298 (kcal/mol) = -72.96
! Template reaction: Disproportionation ! From training reaction 5 used for Y_rad;Cmethyl_Csrad ! Exact match found for rate rule [Y_rad;Cmethyl_Csrad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 6.0 ! family: Disproportionation C2H2(235)+C2H5(58)=C2H3(183)+C2H4(166) 1.314000e+15 -0.680 0.000
629. C2H3(183) + C2H4(166) ⇔ C4H7(244) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.2+5.3+5.8+6.2
Arrhenius(A=(28600,'cm^3/(mol*s)'), n=2.41, Ea=(7.5312,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Matched reaction 234 C2H3 + C2H4 <=> C4H7-3 in R_Addition_MultipleBond/training This reaction matched rate rule [Cds-HH_Cds-HH;CdsJ-H] family: R_Addition_MultipleBond""")
H298 (kcal/mol) = -35.25
S298 (cal/mol*K) = -32.05
G298 (kcal/mol) = -25.70
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C2H3(183), C4H7(244); C2H4(166), C4H7(244); ! Matched reaction 234 C2H3 + C2H4 <=> C4H7-3 in R_Addition_MultipleBond/training ! This reaction matched rate rule [Cds-HH_Cds-HH;CdsJ-H] ! family: R_Addition_MultipleBond C2H3(183)+C2H4(166)=C4H7(244) 2.860000e+04 2.410 1.800
631. C2H2(233) + C2H4(165) ⇔ C2H3(183) + C2H3(183) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.4+7.7+7.9+8.0
Arrhenius(A=(990,'m^3/(mol*s)'), n=1.5, Ea=(-3.72376,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_1centerbirad;XH_s_Rbirad] for rate rule [Y_1centerbirad;CH_s_Rbirad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 3.0 family: Disproportionation""")
H298 (kcal/mol) = -89.41
S298 (cal/mol*K) = -1.05
G298 (kcal/mol) = -89.09
! Template reaction: Disproportionation ! Flux pairs: C2H2(233), C2H3(183); C2H4(165), C2H3(183); ! Estimated using template [Y_1centerbirad;XH_s_Rbirad] for rate rule [Y_1centerbirad;CH_s_Rbirad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 3.0 ! family: Disproportionation C2H2(233)+C2H4(165)=C2H3(183)+C2H3(183) 9.900000e+08 1.500 -0.890
632. C2H2(235) + C2H4(165) ⇔ C2H3(183) + C2H3(183) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.3+7.6+7.9+8.1
Arrhenius(A=(36.4601,'m^3/(mol*s)'), n=1.92811, Ea=(-4.76984,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;XH_s_Rbirad] for rate rule [Y_rad;CH_s_Rbirad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 6.0 family: Disproportionation""")
H298 (kcal/mol) = -74.17
S298 (cal/mol*K) = -2.04
G298 (kcal/mol) = -73.57
! Template reaction: Disproportionation ! Estimated using template [Y_rad;XH_s_Rbirad] for rate rule [Y_rad;CH_s_Rbirad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 6.0 ! family: Disproportionation C2H2(235)+C2H4(165)=C2H3(183)+C2H3(183) 3.646011e+07 1.928 -1.140
633. C2H2(233) + C2H4(166) ⇔ C2H3(183) + C2H3(183) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -5.8+0.8+3.2+4.4
Arrhenius(A=(1.512e+07,'cm^3/(mol*s)'), n=1.91, Ea=(116.399,'kJ/mol'), T0=(1,'K'), Tmin=(290,'K'), Tmax=(1510,'K'), comment="""Estimated using an average for rate rule [Cd/H2/NonDeC;Y_1centerbirad] Euclidian distance = 0 Multiplied by reaction path degeneracy 4.0 family: H_Abstraction""")
H298 (kcal/mol) = -15.23
S298 (cal/mol*K) = 5.12
G298 (kcal/mol) = -16.76
! Template reaction: H_Abstraction ! Flux pairs: C2H4(166), C2H3(183); C2H2(233), C2H3(183); ! Estimated using an average for rate rule [Cd/H2/NonDeC;Y_1centerbirad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 4.0 ! family: H_Abstraction C2H2(233)+C2H4(166)=C2H3(183)+C2H3(183) 1.512000e+07 1.910 27.820
634. C2H3(183) + C2H3(183) ⇔ C4H6(245) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.6+7.6+7.6+7.6
Arrhenius(A=(3.615e+13,'cm^3/(mol*s)','+|-',1.2e+13), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), comment="""Matched reaction 89 C2H3 + C2H3 <=> C4H6-4 in R_Recombination/training This reaction matched rate rule [Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_N-Sp-3R!H-2R_N-3R!H->O_N-Sp-3CCSS#2R_Ext-1C-R] family: R_Recombination""")
H298 (kcal/mol) = -117.15
S298 (cal/mol*K) = -46.62
G298 (kcal/mol) = -103.26
! Template reaction: R_Recombination ! Flux pairs: C2H3(183), C4H6(245); C2H3(183), C4H6(245); ! Matched reaction 89 C2H3 + C2H3 <=> C4H6-4 in R_Recombination/training ! This reaction matched rate rule [Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_N-Sp-3R!H-2R_N-3R!H->O_N-Sp-3CCSS#2R_Ext-1C-R] ! family: R_Recombination C2H3(183)+C2H3(183)=C4H6(245) 3.615000e+13 0.000 0.000
635. H(6) + C2H(246) ⇔ C#C(234) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.3+8.3+8.3+8.3
Arrhenius(A=(1.81e+14,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Matched reaction 61 H + C2H <=> C2H2 in R_Recombination/training This reaction matched rate rule [Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_N-2CNO->O_3R!H->C_N-Sp-3C-2CN] family: R_Recombination""")
H298 (kcal/mol) = -132.70
S298 (cal/mol*K) = -30.91
G298 (kcal/mol) = -123.49
! Template reaction: R_Recombination ! Flux pairs: C2H(246), C#C(234); H(6), C#C(234); ! Matched reaction 61 H + C2H <=> C2H2 in R_Recombination/training ! This reaction matched rate rule [Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_N-2CNO->O_3R!H->C_N-Sp-3C-2CN] ! family: R_Recombination H(6)+C2H(246)=C#C(234) 1.810000e+14 0.000 0.000
637. oxygen(2) + C#C(234) ⇔ HO2(7) + C2H(246) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -27.9-10.2-4.4-1.4
Arrhenius(A=(2.42e+13,'cm^3/(mol*s)','*|/',10), n=0, Ea=(337.574,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Matched reaction 351 C2H2 + O2 <=> HO2_r12 + C2H in H_Abstraction/training This reaction matched rate rule [Ct/H/NonDeC;O2b] family: H_Abstraction Ea raised from 311.8 to 337.6 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 81.03
S298 (cal/mol*K) = 9.20
G298 (kcal/mol) = 78.28
! Template reaction: H_Abstraction ! Flux pairs: oxygen(2), HO2(7); C#C(234), C2H(246); ! Matched reaction 351 C2H2 + O2 <=> HO2_r12 + C2H in H_Abstraction/training ! This reaction matched rate rule [Ct/H/NonDeC;O2b] ! family: H_Abstraction ! Ea raised from 311.8 to 337.6 kJ/mol to match endothermicity of reaction. oxygen(2)+C#C(234)=HO2(7)+C2H(246) 2.420000e+13 0.000 80.682
638. oxygen(2) + C#C(234) ⇔ S(248) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -9.4-1.5+1.1+2.4
Arrhenius(A=(2.24357e+06,'m^3/(mol*s)'), n=0, Ea=(150.787,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Ct-H_Ct-H;OJ] for rate rule [Ct-H_Ct-H;O2b] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 4.0 family: R_Addition_MultipleBond Ea raised from 146.3 to 150.8 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 34.97
S298 (cal/mol*K) = -23.68
G298 (kcal/mol) = 42.02
! Template reaction: R_Addition_MultipleBond ! Flux pairs: oxygen(2), S(248); C#C(234), S(248); ! Estimated using template [Ct-H_Ct-H;OJ] for rate rule [Ct-H_Ct-H;O2b] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 4.0 ! family: R_Addition_MultipleBond ! Ea raised from 146.3 to 150.8 kJ/mol to match endothermicity of reaction. oxygen(2)+C#C(234)=S(248) 2.243569e+12 0.000 36.039
640. methane(1) + C2H(246) ⇔ CH3(5) + C#C(234) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.0+6.1+6.2+6.2
Arrhenius(A=(1.812e+12,'cm^3/(mol*s)','*|/',10), n=0, Ea=(2.092,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Matched reaction 316 C2H + CH4b <=> C2H2 + CH3_p1 in H_Abstraction/training This reaction matched rate rule [Ct/H/NonDeC;C_methyl] family: H_Abstraction""")
H298 (kcal/mol) = -27.89
S298 (cal/mol*K) = -1.59
G298 (kcal/mol) = -27.42
! Template reaction: H_Abstraction ! Flux pairs: methane(1), CH3(5); C2H(246), C#C(234); ! Matched reaction 316 C2H + CH4b <=> C2H2 + CH3_p1 in H_Abstraction/training ! This reaction matched rate rule [Ct/H/NonDeC;C_methyl] ! family: H_Abstraction methane(1)+C2H(246)=CH3(5)+C#C(234) 1.812000e+12 0.000 0.500
642. OO(11) + C2H(246) ⇔ HO2(7) + C#C(234) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.7+4.4+5.2+5.6
Arrhenius(A=(5.29456,'m^3/(mol*s)'), n=1.66084, Ea=(24.1294,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [O_sec;Ct_rad/Ct] + [H2O2;Y_rad] for rate rule [H2O2;Ct_rad/Ct] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: H_Abstraction""")
H298 (kcal/mol) = -47.57
S298 (cal/mol*K) = -4.41
G298 (kcal/mol) = -46.26
! Template reaction: H_Abstraction ! Flux pairs: OO(11), HO2(7); C2H(246), C#C(234); ! Estimated using average of templates [O_sec;Ct_rad/Ct] + [H2O2;Y_rad] for rate rule [H2O2;Ct_rad/Ct] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: H_Abstraction OO(11)+C2H(246)=HO2(7)+C#C(234) 5.294563e+06 1.661 5.767
644. CH2O2(18) + C2H3(183) ⇔ CH3O2(12) + C#C(234) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.5+6.8+7.0+7.2
Arrhenius(A=(8.20464,'m^3/(mol*s)'), n=1.87713, Ea=(-4.66621,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;Cds/H2_d_Rrad] for rate rule [C_rad/H2/O;Cds/H2_d_Crad] Euclidian distance = 3.1622776601683795 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -64.56
S298 (cal/mol*K) = -7.87
G298 (kcal/mol) = -62.22
! Template reaction: Disproportionation ! Flux pairs: CH2O2(18), CH3O2(12); C2H3(183), C#C(234); ! Estimated using template [Y_rad;Cds/H2_d_Rrad] for rate rule [C_rad/H2/O;Cds/H2_d_Crad] ! Euclidian distance = 3.1622776601683795 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation CH2O2(18)+C2H3(183)=CH3O2(12)+C#C(234) 8.204641e+06 1.877 -1.115
645. COO(15) + C2H(246) ⇔ CH3O2(12) + C#C(234) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.1+6.1+6.1+6.1
Arrhenius(A=(1.21e+12,'cm^3/(mol*s)','*|/',5), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [O_sec;Ct_rad/Ct] for rate rule [O/H/NonDeO;Ct_rad/Ct] Euclidian distance = 1.0 family: H_Abstraction""")
H298 (kcal/mol) = -44.50
S298 (cal/mol*K) = -3.27
G298 (kcal/mol) = -43.53
! Template reaction: H_Abstraction ! Flux pairs: COO(15), CH3O2(12); C2H(246), C#C(234); ! Estimated using template [O_sec;Ct_rad/Ct] for rate rule [O/H/NonDeO;Ct_rad/Ct] ! Euclidian distance = 1.0 ! family: H_Abstraction COO(15)+C2H(246)=CH3O2(12)+C#C(234) 1.210000e+12 0.000 0.000
646. CH3O2(12) + C#C(234) ⇔ S(251) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.6+4.3+4.9+5.2
Arrhenius(A=(1.04e+12,'cm^3/(mol*s)'), n=0, Ea=(33.0536,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [Ct-H_Ct-H;O_rad/NonDe] for rate rule [Ct-H_Ct-H;OJ-O2s] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond""")
H298 (kcal/mol) = -4.63
S298 (cal/mol*K) = -30.75
G298 (kcal/mol) = 4.53
! Template reaction: R_Addition_MultipleBond ! Flux pairs: CH3O2(12), S(251); C#C(234), S(251); ! Estimated using template [Ct-H_Ct-H;O_rad/NonDe] for rate rule [Ct-H_Ct-H;OJ-O2s] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: R_Addition_MultipleBond CH3O2(12)+C#C(234)=S(251) 1.040000e+12 0.000 7.900
647. H2(4) + C2H(246) ⇔ H(6) + C#C(234) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.1+6.6+6.7+6.8
Arrhenius(A=(1.08e+13,'cm^3/(mol*s)','*|/',3.16), n=0, Ea=(9.07928,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Matched reaction 307 H2 + C2H <=> C2H2 + H in H_Abstraction/training This reaction matched rate rule [Ct/H/NonDeC;H_rad] family: H_Abstraction""")
H298 (kcal/mol) = -28.49
S298 (cal/mol*K) = -7.30
G298 (kcal/mol) = -26.32
! Template reaction: H_Abstraction ! Flux pairs: H2(4), H(6); C2H(246), C#C(234); ! Matched reaction 307 H2 + C2H <=> C2H2 + H in H_Abstraction/training ! This reaction matched rate rule [Ct/H/NonDeC;H_rad] ! family: H_Abstraction H2(4)+C2H(246)=H(6)+C#C(234) 1.080000e+13 0.000 2.170
649. OH(D)(9) + C#C(234) ⇔ H2O(35) + C2H(246) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -16.9-5.0-0.8+1.4
Arrhenius(A=(14500,'cm^3/(mol*s)','*|/',10), n=2.68, Ea=(213.593,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Matched reaction 353 OH_p23 + C2H2 <=> H2O + C2H in H_Abstraction/training This reaction matched rate rule [Ct/H/NonDeC;O_pri_rad] family: H_Abstraction""")
H298 (kcal/mol) = 13.94
S298 (cal/mol*K) = 4.61
G298 (kcal/mol) = 12.56
! Template reaction: H_Abstraction ! Flux pairs: OH(D)(9), H2O(35); C#C(234), C2H(246); ! Matched reaction 353 OH_p23 + C2H2 <=> H2O + C2H in H_Abstraction/training ! This reaction matched rate rule [Ct/H/NonDeC;O_pri_rad] ! family: H_Abstraction OH(D)(9)+C#C(234)=H2O(35)+C2H(246) 1.450000e+04 2.680 51.050
650. OH(D)(9) + C#C(234) ⇔ C2H3O(252) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.9+6.0+6.0+6.0
Arrhenius(A=(1.21e+12,'cm^3/(mol*s)','*|/',10), n=0, Ea=(1.92464,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(1100,'K'), comment="""Matched reaction 2762 OH + C2H2 <=> C2H3O-5 in R_Addition_MultipleBond/training This reaction matched rate rule [Ct-H_Ct-H;OJ_pri] family: R_Addition_MultipleBond""")
H298 (kcal/mol) = -40.29
S298 (cal/mol*K) = -31.37
G298 (kcal/mol) = -30.94
! Template reaction: R_Addition_MultipleBond ! Flux pairs: OH(D)(9), C2H3O(252); C#C(234), C2H3O(252); ! Matched reaction 2762 OH + C2H2 <=> C2H3O-5 in R_Addition_MultipleBond/training ! This reaction matched rate rule [Ct-H_Ct-H;OJ_pri] ! family: R_Addition_MultipleBond OH(D)(9)+C#C(234)=C2H3O(252) 1.210000e+12 0.000 0.460
651. C3H4O(253) ⇔ CH2O(25) + C#C(234) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -53.55
S298 (cal/mol*K) = 22.69
G298 (kcal/mol) = -60.31
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C3H4O(253), C#C(234); C3H4O(253), CH2O(25); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission C3H4O(253)=CH2O(25)+C#C(234) 5.000000e+12 0.000 0.000
652. C3H4O(254) ⇔ CH2O(25) + C#C(234) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -45.36
S298 (cal/mol*K) = 28.33
G298 (kcal/mol) = -53.80
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C3H4O(254), C#C(234); C3H4O(254), CH2O(25); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission C3H4O(254)=CH2O(25)+C#C(234) 5.000000e+12 0.000 0.000
654. CH3O(36) + C2H(246) ⇔ CH2O(25) + C#C(234) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.6+7.6+7.6+7.6
Arrhenius(A=(3.61e+13,'cm^3/(mol*s)','*|/',5), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Matched reaction 0 C2H + CH3O <=> C2H2 + CH2O in Disproportionation/training This reaction matched rate rule [Ct_rad/Ct;O_Csrad] family: Disproportionation""")
H298 (kcal/mol) = -101.22
S298 (cal/mol*K) = -10.23
G298 (kcal/mol) = -98.17
! Template reaction: Disproportionation ! Matched reaction 0 C2H + CH3O <=> C2H2 + CH2O in Disproportionation/training ! This reaction matched rate rule [Ct_rad/Ct;O_Csrad] ! family: Disproportionation CH3O(36)+C2H(246)=CH2O(25)+C#C(234) 3.610000e+13 0.000 0.000
655. CH3O(17) + C2H(246) ⇔ CH2O(25) + C#C(234) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+7.0+7.0+7.0
Arrhenius(A=(1.083e+13,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [Ct_rad/Ct;Cmethyl_Rrad] for rate rule [Ct_rad/Ct;Cmethyl_Orad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 3.0 family: Disproportionation""")
H298 (kcal/mol) = -108.98
S298 (cal/mol*K) = -9.85
G298 (kcal/mol) = -106.04
! Template reaction: Disproportionation ! Estimated using template [Ct_rad/Ct;Cmethyl_Rrad] for rate rule [Ct_rad/Ct;Cmethyl_Orad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 3.0 ! family: Disproportionation CH3O(17)+C2H(246)=CH2O(25)+C#C(234) 1.083000e+13 0.000 0.000
658. OH(D)(9) + C2H(246) ⇔ O(T)(10) + C#C(234) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.0+3.5+4.8+5.5
Arrhenius(A=(20329.1,'m^3/(mol*s)'), n=0.85, Ea=(63.4003,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [X_H_or_Xrad_H_Xbirad_H_Xtrirad_H;Ct_rad/Ct] + [OH_rad_H;Y_rad] for rate rule [OH_rad_H;Ct_rad/Ct] Euclidian distance = 2.0 family: H_Abstraction""")
H298 (kcal/mol) = -29.89
S298 (cal/mol*K) = -8.96
G298 (kcal/mol) = -27.22
! Template reaction: H_Abstraction ! Flux pairs: OH(D)(9), O(T)(10); C2H(246), C#C(234); ! Estimated using average of templates [X_H_or_Xrad_H_Xbirad_H_Xtrirad_H;Ct_rad/Ct] + [OH_rad_H;Y_rad] for rate rule [OH_rad_H;Ct_rad/Ct] ! Euclidian distance = 2.0 ! family: H_Abstraction OH(D)(9)+C2H(246)=O(T)(10)+C#C(234) 2.032905e+10 0.850 15.153
660. CO(61) + C2H3(183) ⇔ CHO(34) + C#C(234) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+7.2+7.4+7.6
Arrhenius(A=(340,'m^3/(mol*s)'), n=1.5, Ea=(-3.72376,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_1centerbirad;Cds/H2_d_Rrad] for rate rule [CO_birad_triplet;Cds/H2_d_Crad] Euclidian distance = 1.4142135623730951 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -114.84
S298 (cal/mol*K) = -10.39
G298 (kcal/mol) = -111.74
! Template reaction: Disproportionation ! Flux pairs: CO(61), C#C(234); C2H3(183), CHO(34); ! Estimated using template [Y_1centerbirad;Cds/H2_d_Rrad] for rate rule [CO_birad_triplet;Cds/H2_d_Crad] ! Euclidian distance = 1.4142135623730951 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation CO(61)+C2H3(183)=CHO(34)+C#C(234) 3.400000e+08 1.500 -0.890
661. CH2O(62) + C2H(246) ⇔ CHO(34) + C#C(234) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.6+6.8+6.9+7.0
Arrhenius(A=(6189.41,'m^3/(mol*s)'), n=0.964053, Ea=(-2.38492,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Y_rad;XH_s_Rbirad] + [Ct_rad/Ct;XH_Rrad_birad] for rate rule [Ct_rad/Ct;XH_s_Rbirad] Euclidian distance = 2.0 family: Disproportionation""")
H298 (kcal/mol) = -122.03
S298 (cal/mol*K) = -8.14
G298 (kcal/mol) = -119.60
! Template reaction: Disproportionation ! Estimated using average of templates [Y_rad;XH_s_Rbirad] + [Ct_rad/Ct;XH_Rrad_birad] for rate rule [Ct_rad/Ct;XH_s_Rbirad] ! Euclidian distance = 2.0 ! family: Disproportionation CH2O(62)+C2H(246)=CHO(34)+C#C(234) 6.189411e+09 0.964 -0.570
662. CH2O(25) + C2H(246) ⇔ CHO(34) + C#C(234) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.4+5.6+6.2+6.6
Arrhenius(A=(0.000476648,'m^3/(mol*s)'), n=3.05, Ea=(5.32152,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [X_H;Ct_rad/Ct] + [CO_pri;Y_rad] for rate rule [CO_pri;Ct_rad/Ct] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: H_Abstraction""")
H298 (kcal/mol) = -44.25
S298 (cal/mol*K) = -2.12
G298 (kcal/mol) = -43.62
! Template reaction: H_Abstraction ! Flux pairs: CH2O(25), CHO(34); C2H(246), C#C(234); ! Estimated using average of templates [X_H;Ct_rad/Ct] + [CO_pri;Y_rad] for rate rule [CO_pri;Ct_rad/Ct] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: H_Abstraction CH2O(25)+C2H(246)=CHO(34)+C#C(234) 4.766477e+02 3.050 1.272
663. CHO(34) + C#C(234) ⇔ C3H3O(256) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.9+4.8+5.5+6.0
Arrhenius(A=(46.4627,'m^3/(mol*s)'), n=1.51997, Ea=(27.4714,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Ct-H_Ct-H;CJ] for rate rule [Ct-H_Ct-H;CO_pri_rad] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond""")
H298 (kcal/mol) = -21.10
S298 (cal/mol*K) = -31.28
G298 (kcal/mol) = -11.78
! Template reaction: R_Addition_MultipleBond ! Flux pairs: CHO(34), C3H3O(256); C#C(234), C3H3O(256); ! Estimated using template [Ct-H_Ct-H;CJ] for rate rule [Ct-H_Ct-H;CO_pri_rad] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: R_Addition_MultipleBond CHO(34)+C#C(234)=C3H3O(256) 4.646267e+07 1.520 6.566
664. S(257) ⇔ CHO3(63) + C#C(234) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -76.67
S298 (cal/mol*K) = 21.10
G298 (kcal/mol) = -82.96
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(257), C#C(234); S(257), CHO3(63); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(257)=CHO3(63)+C#C(234) 5.000000e+12 0.000 0.000
665. S(258) ⇔ CHO3(63) + C#C(234) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -71.60
S298 (cal/mol*K) = 30.63
G298 (kcal/mol) = -80.73
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(258), C#C(234); S(258), CHO3(63); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(258)=CHO3(63)+C#C(234) 5.000000e+12 0.000 0.000
666. CO3t2(74) + C2H3(183) ⇔ CHO3(63) + C#C(234) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.5+6.8+7.0+7.2
Arrhenius(A=(8.20464,'m^3/(mol*s)'), n=1.87713, Ea=(-4.66621,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;Cds/H2_d_Rrad] for rate rule [CO_rad/NonDe;Cds/H2_d_Crad] Euclidian distance = 3.1622776601683795 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -90.37
S298 (cal/mol*K) = -8.84
G298 (kcal/mol) = -87.74
! Template reaction: Disproportionation ! Flux pairs: CO3t2(74), C#C(234); C2H3(183), CHO3(63); ! Estimated using template [Y_rad;Cds/H2_d_Rrad] for rate rule [CO_rad/NonDe;Cds/H2_d_Crad] ! Euclidian distance = 3.1622776601683795 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation CO3t2(74)+C2H3(183)=CHO3(63)+C#C(234) 8.204641e+06 1.877 -1.115
667. CH2O3(76) + C2H(246) ⇔ CHO3(63) + C#C(234) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+7.1+7.1+7.1
Arrhenius(A=(1.20333e+13,'cm^3/(mol*s)','*|/',5), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 0 used for Ct_rad/Ct;O_Csrad Exact match found for rate rule [Ct_rad/Ct;O_Csrad] Euclidian distance = 0 family: Disproportionation""")
H298 (kcal/mol) = -128.80
S298 (cal/mol*K) = -11.11
G298 (kcal/mol) = -125.49
! Template reaction: Disproportionation ! From training reaction 0 used for Ct_rad/Ct;O_Csrad ! Exact match found for rate rule [Ct_rad/Ct;O_Csrad] ! Euclidian distance = 0 ! family: Disproportionation CH2O3(76)+C2H(246)=CHO3(63)+C#C(234) 1.203333e+13 0.000 0.000
668. CH2O3(39) + C2H(246) ⇔ CHO3(63) + C#C(234) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+7.1+7.1+7.1
Arrhenius(A=(1.206e+13,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [Ct_rad/Ct;C/H2/Nd_Rrad] for rate rule [Ct_rad/Ct;C/H2/Nd_Orad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -137.40
S298 (cal/mol*K) = -7.69
G298 (kcal/mol) = -135.11
! Template reaction: Disproportionation ! Estimated using template [Ct_rad/Ct;C/H2/Nd_Rrad] for rate rule [Ct_rad/Ct;C/H2/Nd_Orad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation CH2O3(39)+C2H(246)=CHO3(63)+C#C(234) 1.206000e+13 0.000 0.000
669. CH2O3(65) + C2H(246) ⇔ CHO3(63) + C#C(234) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.1+6.1+6.1+6.1
Arrhenius(A=(1.21e+12,'cm^3/(mol*s)','*|/',5), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [O_sec;Ct_rad/Ct] for rate rule [O/H/NonDeO;Ct_rad/Ct] Euclidian distance = 1.0 family: H_Abstraction""")
H298 (kcal/mol) = -34.37
S298 (cal/mol*K) = -3.27
G298 (kcal/mol) = -33.40
! Template reaction: H_Abstraction ! Flux pairs: CH2O3(65), CHO3(63); C2H(246), C#C(234); ! Estimated using template [O_sec;Ct_rad/Ct] for rate rule [O/H/NonDeO;Ct_rad/Ct] ! Euclidian distance = 1.0 ! family: H_Abstraction CH2O3(65)+C2H(246)=CHO3(63)+C#C(234) 1.210000e+12 0.000 0.000
670. CHO3(63) + C#C(234) ⇔ S(259) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.6+4.3+4.9+5.2
Arrhenius(A=(1.04e+12,'cm^3/(mol*s)'), n=0, Ea=(33.0536,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [Ct-H_Ct-H;O_rad/NonDe] for rate rule [Ct-H_Ct-H;OJ-O2s] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond""")
H298 (kcal/mol) = -14.76
S298 (cal/mol*K) = -30.75
G298 (kcal/mol) = -5.60
! Template reaction: R_Addition_MultipleBond ! Flux pairs: CHO3(63), S(259); C#C(234), S(259); ! Estimated using template [Ct-H_Ct-H;O_rad/NonDe] for rate rule [Ct-H_Ct-H;OJ-O2s] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: R_Addition_MultipleBond CHO3(63)+C#C(234)=S(259) 1.040000e+12 0.000 7.900
671. S(260) ⇔ CO2(114) + C#C(234) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -96.42
S298 (cal/mol*K) = 17.83
G298 (kcal/mol) = -101.73
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(260), C#C(234); S(260), CO2(114); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(260)=CO2(114)+C#C(234) 5.000000e+12 0.000 0.000
672. S(261) ⇔ CO2(114) + C#C(234) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -80.04
S298 (cal/mol*K) = 26.10
G298 (kcal/mol) = -87.82
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(261), C#C(234); S(261), CO2(114); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(261)=CO2(114)+C#C(234) 5.000000e+12 0.000 0.000
673. CHO2(133) + C2H(246) ⇔ CO2(114) + C#C(234) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+7.1+7.1+7.1
Arrhenius(A=(1.20333e+13,'cm^3/(mol*s)','*|/',5), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [Ct_rad/Ct;O_Rrad] for rate rule [Ct_rad/Ct;O_COrad] Euclidian distance = 1.0 family: Disproportionation""")
H298 (kcal/mol) = -133.19
S298 (cal/mol*K) = -12.78
G298 (kcal/mol) = -129.38
! Template reaction: Disproportionation ! Flux pairs: C2H(246), C#C(234); CHO2(133), CO2(114); ! Estimated using template [Ct_rad/Ct;O_Rrad] for rate rule [Ct_rad/Ct;O_COrad] ! Euclidian distance = 1.0 ! family: Disproportionation CHO2(133)+C2H(246)=CO2(114)+C#C(234) 1.203333e+13 0.000 0.000
674. CHO2(70) + C2H(246) ⇔ CO2(114) + C#C(234) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+6.8+6.8+6.8
Arrhenius(A=(6.30423e+06,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Ct_rad/Ct;XH_s_Rrad] for rate rule [Ct_rad/Ct;COpri_Orad] Euclidian distance = 2.0 family: Disproportionation""")
H298 (kcal/mol) = -136.44
S298 (cal/mol*K) = -11.42
G298 (kcal/mol) = -133.04
! Template reaction: Disproportionation ! Estimated using template [Ct_rad/Ct;XH_s_Rrad] for rate rule [Ct_rad/Ct;COpri_Orad] ! Euclidian distance = 2.0 ! family: Disproportionation CHO2(70)+C2H(246)=CO2(114)+C#C(234) 6.304228e+12 0.000 0.000
675. C2H3(183) + C2H4(165) ⇔ C#C(234) + C2H5(58) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.9+6.2+6.3+6.4
Arrhenius(A=(1.32966e+06,'m^3/(mol*s)'), n=0.12, Ea=(5.06264,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Y_rad_birad_trirad_quadrad;Cds/H2_d_Crad] + [Y_1centerbirad;Cds/H2_d_Rrad] for rate rule [Y_1centerbirad;Cds/H2_d_Crad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -75.85
S298 (cal/mol*K) = -7.35
G298 (kcal/mol) = -73.66
! Template reaction: Disproportionation ! Flux pairs: C2H4(165), C2H5(58); C2H3(183), C#C(234); ! Estimated using average of templates [Y_rad_birad_trirad_quadrad;Cds/H2_d_Crad] + [Y_1centerbirad;Cds/H2_d_Rrad] for rate rule ! [Y_1centerbirad;Cds/H2_d_Crad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation C2H3(183)+C2H4(165)=C#C(234)+C2H5(58) 1.329662e+12 0.120 1.210
676. C2H3(183) + C2H4(167) ⇔ C#C(234) + C2H5(58) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.0+6.3+6.4+6.5
Arrhenius(A=(413106,'m^3/(mol*s)'), n=0.308563, Ea=(4.59142,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Y_rad_birad_trirad_quadrad;Cds/H2_d_Crad] + [Y_rad;Cds/H2_d_Rrad] for rate rule [Y_rad;Cds/H2_d_Crad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 4.0 family: Disproportionation""")
H298 (kcal/mol) = -66.75
S298 (cal/mol*K) = -10.63
G298 (kcal/mol) = -63.59
! Template reaction: Disproportionation ! Estimated using average of templates [Y_rad_birad_trirad_quadrad;Cds/H2_d_Crad] + [Y_rad;Cds/H2_d_Rrad] for rate rule [Y_rad;Cds/H2_d_Crad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 4.0 ! family: Disproportionation C2H3(183)+C2H4(167)=C#C(234)+C2H5(58) 4.131060e+11 0.309 1.097
677. C2H(246) + CC(14) ⇔ C#C(234) + C2H5(58) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.6+6.6+6.6+6.6
Arrhenius(A=(3.612e+12,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Matched reaction 323 C2H + C2H6 <=> C2H2 + C2H5 in H_Abstraction/training This reaction matched rate rule [Ct/H/NonDeC;C_rad/H2/Cs\H3] family: H_Abstraction""")
H298 (kcal/mol) = -31.60
S298 (cal/mol*K) = 1.31
G298 (kcal/mol) = -31.99
! Template reaction: H_Abstraction ! Flux pairs: CC(14), C2H5(58); C2H(246), C#C(234); ! Matched reaction 323 C2H + C2H6 <=> C2H2 + C2H5 in H_Abstraction/training ! This reaction matched rate rule [Ct/H/NonDeC;C_rad/H2/Cs\H3] ! family: H_Abstraction C2H(246)+CC(14)=C#C(234)+C2H5(58) 3.612000e+12 0.000 0.000
678. C#C(234) + C2H5(58) ⇔ C4H7(262) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.9+4.0+4.9+5.4
Arrhenius(A=(13600,'cm^3/(mol*s)'), n=2.41, Ea=(25.9408,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Matched reaction 2254 C2H2 + C2H5 <=> C4H7-6 in R_Addition_MultipleBond/training This reaction matched rate rule [Ct-H_Ct-H;CsJ-CsHH] family: R_Addition_MultipleBond""")
H298 (kcal/mol) = -23.47
S298 (cal/mol*K) = -32.90
G298 (kcal/mol) = -13.67
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C2H5(58), C4H7(262); C#C(234), C4H7(262); ! Matched reaction 2254 C2H2 + C2H5 <=> C4H7-6 in R_Addition_MultipleBond/training ! This reaction matched rate rule [Ct-H_Ct-H;CsJ-CsHH] ! family: R_Addition_MultipleBond C#C(234)+C2H5(58)=C4H7(262) 1.360000e+04 2.410 6.200
679. C4H6(263) ⇔ C#C(234) + C2H4(166) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -41.60
S298 (cal/mol*K) = 22.08
G298 (kcal/mol) = -48.18
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C4H6(263), C#C(234); C4H6(263), C2H4(166); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission C4H6(263)=C#C(234)+C2H4(166) 5.000000e+12 0.000 0.000
680. C2H(246) + C2H5(58) ⇔ C#C(234) + C2H4(166) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+7.0+7.0+7.0
Arrhenius(A=(1.083e+13,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Matched reaction 12 C2H + C2H5 <=> C2H2 + C2H4 in Disproportionation/training This reaction matched rate rule [Ct_rad/Ct;Cmethyl_Csrad] family: Disproportionation""")
H298 (kcal/mol) = -96.67
S298 (cal/mol*K) = -10.89
G298 (kcal/mol) = -93.43
! Template reaction: Disproportionation ! Matched reaction 12 C2H + C2H5 <=> C2H2 + C2H4 in Disproportionation/training ! This reaction matched rate rule [Ct_rad/Ct;Cmethyl_Csrad] ! family: Disproportionation C2H(246)+C2H5(58)=C#C(234)+C2H4(166) 1.083000e+13 0.000 0.000
681. C2H2(233) + C2H3(183) ⇔ C#C(234) + C2H3(183) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.9+6.2+6.3+6.4
Arrhenius(A=(1.32966e+06,'m^3/(mol*s)'), n=0.12, Ea=(5.06264,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Y_rad_birad_trirad_quadrad;Cds/H2_d_Crad] + [Y_1centerbirad;Cds/H2_d_Rrad] for rate rule [Y_1centerbirad;Cds/H2_d_Crad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -92.09
S298 (cal/mol*K) = -7.61
G298 (kcal/mol) = -89.82
! Template reaction: Disproportionation ! Flux pairs: C2H2(233), C#C(234); C2H3(183), C2H3(183); ! Estimated using average of templates [Y_rad_birad_trirad_quadrad;Cds/H2_d_Crad] + [Y_1centerbirad;Cds/H2_d_Rrad] for rate rule ! [Y_1centerbirad;Cds/H2_d_Crad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation C2H2(233)+C2H3(183)=C#C(234)+C2H3(183) 1.329662e+12 0.120 1.210
682. C2H2(235) + C2H3(183) ⇔ C#C(234) + C2H3(183) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.0+6.3+6.4+6.5
Arrhenius(A=(413106,'m^3/(mol*s)'), n=0.308563, Ea=(4.59142,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Y_rad_birad_trirad_quadrad;Cds/H2_d_Crad] + [Y_rad;Cds/H2_d_Rrad] for rate rule [Y_rad;Cds/H2_d_Crad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 4.0 family: Disproportionation""")
H298 (kcal/mol) = -76.85
S298 (cal/mol*K) = -8.60
G298 (kcal/mol) = -74.29
! Template reaction: Disproportionation ! Estimated using average of templates [Y_rad_birad_trirad_quadrad;Cds/H2_d_Crad] + [Y_rad;Cds/H2_d_Rrad] for rate rule [Y_rad;Cds/H2_d_Crad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 4.0 ! family: Disproportionation C2H2(235)+C2H3(183)=C#C(234)+C2H3(183) 4.131060e+11 0.309 1.097
683. C2H(246) + C2H4(165) ⇔ C#C(234) + C2H3(183) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+7.3+7.6+7.8
Arrhenius(A=(18.2301,'m^3/(mol*s)'), n=1.92811, Ea=(-4.76984,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;XH_s_Rbirad] for rate rule [Ct_rad/Ct;CH_s_Rbirad] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 3.0 family: Disproportionation""")
H298 (kcal/mol) = -95.67
S298 (cal/mol*K) = -5.51
G298 (kcal/mol) = -94.03
! Template reaction: Disproportionation ! Estimated using template [Y_rad;XH_s_Rbirad] for rate rule [Ct_rad/Ct;CH_s_Rbirad] ! Euclidian distance = 2.23606797749979 ! Multiplied by reaction path degeneracy 3.0 ! family: Disproportionation C2H(246)+C2H4(165)=C#C(234)+C2H3(183) 1.823005e+07 1.928 -1.140
684. C2H(246) + C2H4(166) ⇔ C#C(234) + C2H3(183) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.3+4.1+5.1+5.6
Arrhenius(A=(9.96578e+06,'m^3/(mol*s)'), n=0, Ea=(54.5805,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Cd_H;Ct_rad/Ct] + [Cd/H2/NonDeC;Y_rad] for rate rule [Cd/H2/NonDeC;Ct_rad/Ct] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 4.0 family: H_Abstraction""")
H298 (kcal/mol) = -21.50
S298 (cal/mol*K) = 0.66
G298 (kcal/mol) = -21.70
! Template reaction: H_Abstraction ! Flux pairs: C2H4(166), C2H3(183); C2H(246), C#C(234); ! Estimated using average of templates [Cd_H;Ct_rad/Ct] + [Cd/H2/NonDeC;Y_rad] for rate rule [Cd/H2/NonDeC;Ct_rad/Ct] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 4.0 ! family: H_Abstraction C2H(246)+C2H4(166)=C#C(234)+C2H3(183) 9.965781e+12 0.000 13.045
685. C#C(234) + C2H3(183) ⇔ C4H5(264) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.1+5.9+6.6+7.1
Arrhenius(A=(1.168e+07,'cm^3/(mol*s)'), n=1.997, Ea=(5.452,'kcal/mol'), T0=(1,'K'), comment="""Matched reaction 196 C2H2 + C2H3 <=> C4H5-8 in R_Addition_MultipleBond/training This reaction matched rate rule [Ct-H_Ct-H;CdsJ-H] family: R_Addition_MultipleBond""")
H298 (kcal/mol) = -40.30
S298 (cal/mol*K) = -35.26
G298 (kcal/mol) = -29.79
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C2H3(183), C4H5(264); C#C(234), C4H5(264); ! Matched reaction 196 C2H2 + C2H3 <=> C4H5-8 in R_Addition_MultipleBond/training ! This reaction matched rate rule [Ct-H_Ct-H;CdsJ-H] ! family: R_Addition_MultipleBond C#C(234)+C2H3(183)=C4H5(264) 1.168000e+07 1.997 5.452
686. C4H4(265) ⇔ C#C(234) + C#C(234) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -36.55
S298 (cal/mol*K) = 26.66
G298 (kcal/mol) = -44.50
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C4H4(265), C#C(234); C4H4(265), C#C(234); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission C4H4(265)=C#C(234)+C#C(234) 5.000000e+12 0.000 0.000
687. C2H(246) + C2H3(183) ⇔ C#C(234) + C#C(234) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.5+6.8+7.0+7.2
Arrhenius(A=(8.20464,'m^3/(mol*s)'), n=1.87713, Ea=(-4.66621,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;Cds/H2_d_Rrad] for rate rule [Ct_rad/Ct;Cds/H2_d_Crad] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -98.35
S298 (cal/mol*K) = -12.07
G298 (kcal/mol) = -94.76
! Template reaction: Disproportionation ! Flux pairs: C2H(246), C#C(234); C2H3(183), C#C(234); ! Estimated using template [Y_rad;Cds/H2_d_Rrad] for rate rule [Ct_rad/Ct;Cds/H2_d_Crad] ! Euclidian distance = 2.23606797749979 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation C2H(246)+C2H3(183)=C#C(234)+C#C(234) 8.204641e+06 1.877 -1.115
688. CO2(114) + C2H2(247) ⇔ S(266) 1,3_Insertion_CO2
T/[K] 500100015002000
log10(k/[mole,m,s]) -36.7-14.8-7.3-3.4
Arrhenius(A=(0.0773336,'m^3/(mol*s)'), n=2.49917, Ea=(405.325,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [CO2;R_H] + [CO2_Od;RR'] for rate rule [CO2_Od;R_H] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 4.0 family: 1,3_Insertion_CO2""")
H298 (kcal/mol) = 21.82
S298 (cal/mol*K) = -30.47
G298 (kcal/mol) = 30.91
! Template reaction: 1,3_Insertion_CO2 ! Flux pairs: C2H2(247), S(266); CO2(114), S(266); ! Estimated using average of templates [CO2;R_H] + [CO2_Od;RR'] for rate rule [CO2_Od;R_H] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 4.0 ! family: 1,3_Insertion_CO2 CO2(114)+C2H2(247)=S(266) 7.733360e+04 2.499 96.875
689. CO2(114) + C2H2(247) ⇔ S(267) 1,3_Insertion_CO2
T/[K] 500100015002000
log10(k/[mole,m,s]) -26.8-9.6-3.8-0.8
Arrhenius(A=(20.4811,'m^3/(mol*s)'), n=1.86833, Ea=(316.938,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [CO2_Cdd;R_H] Euclidian distance = 0 Multiplied by reaction path degeneracy 4.0 family: 1,3_Insertion_CO2""")
H298 (kcal/mol) = 4.65
S298 (cal/mol*K) = -31.40
G298 (kcal/mol) = 14.01
! Template reaction: 1,3_Insertion_CO2 ! Flux pairs: C2H2(247), S(267); CO2(114), S(267); ! Estimated using an average for rate rule [CO2_Cdd;R_H] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 4.0 ! family: 1,3_Insertion_CO2 CO2(114)+C2H2(247)=S(267) 2.048111e+07 1.868 75.750
690. CH2(S)(3) + C2H3(183) ⇔ C3H5(249) 1,2_Insertion_carbene
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.9+6.8+6.7+6.8
Arrhenius(A=(143764,'m^3/(mol*s)'), n=0.444, Ea=(-5.08576,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [carbene;R_H] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: 1,2_Insertion_carbene""")
H298 (kcal/mol) = -110.41
S298 (cal/mol*K) = -36.61
G298 (kcal/mol) = -99.50
! Template reaction: 1,2_Insertion_carbene ! Flux pairs: CH2(S)(3), C3H5(249); C2H3(183), C3H5(249); ! Estimated using an average for rate rule [carbene;R_H] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: 1,2_Insertion_carbene CH2(S)(3)+C2H3(183)=C3H5(249) 1.437638e+11 0.444 -1.216
691. H(6) + C3H4(268) ⇔ C3H5(249) Birad_R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+7.0+7.0+7.0
Arrhenius(A=(1e+07,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [H_rad;Birad] Euclidian distance = 0 family: Birad_R_Recombination""")
H298 (kcal/mol) = -126.43
S298 (cal/mol*K) = -27.82
G298 (kcal/mol) = -118.14
! Template reaction: Birad_R_Recombination ! Flux pairs: H(6), C3H5(249); C3H4(268), C3H5(249); ! Estimated using an average for rate rule [H_rad;Birad] ! Euclidian distance = 0 ! family: Birad_R_Recombination H(6)+C3H4(268)=C3H5(249) 1.000000e+13 0.000 0.000
692. H(6) + C#CC(269) ⇔ C3H5(249) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.8+7.0+7.6+7.9
Arrhenius(A=(6.92e+08,'cm^3/(mol*s)'), n=1.64, Ea=(14.2256,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Matched reaction 2701 H + C3H4-4 <=> C3H5-5 in R_Addition_MultipleBond/training This reaction matched rate rule [Ct-Cs_Ct-H;HJ] family: R_Addition_MultipleBond""")
H298 (kcal/mol) = -32.64
S298 (cal/mol*K) = -21.50
G298 (kcal/mol) = -26.23
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C#CC(269), C3H5(249); H(6), C3H5(249); ! Matched reaction 2701 H + C3H4-4 <=> C3H5-5 in R_Addition_MultipleBond/training ! This reaction matched rate rule [Ct-Cs_Ct-H;HJ] ! family: R_Addition_MultipleBond H(6)+C#CC(269)=C3H5(249) 6.920000e+08 1.640 3.400
693. CH3(5) + C2H2(235) ⇔ C3H5(249) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.2+8.2+8.2+8.2
Arrhenius(A=(1.69226e+08,'m^3/(mol*s)'), n=-5.23396e-07, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.00433609697246, var=0.183327166906, Tref=1000.0, N=3, correlation='Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_N-Sp-3R!H-2R_N-3R!H->O',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_N-Sp-3R!H-2R_N-3R!H->O Total Standard Deviation in ln(k): 0.869256557712 Exact match found for rate rule [Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_N-Sp-3R!H-2R_N-3R!H->O] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: R_Recombination""")
H298 (kcal/mol) = -101.86
S298 (cal/mol*K) = -37.80
G298 (kcal/mol) = -90.60
! Template reaction: R_Recombination ! Flux pairs: C2H2(235), C3H5(249); CH3(5), C3H5(249); ! BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_N-Sp-3R!H-2R_N-3R!H->O ! Total Standard Deviation in ln(k): 0.869256557712 ! Exact match found for rate rule [Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_N-Sp-3R!H-2R_N-3R!H->O] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: R_Recombination CH3(5)+C2H2(235)=C3H5(249) 1.692258e+14 -0.000 0.000
694. H(6) + C3H4(270) ⇔ C3H5(249) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.9+8.4+8.2+8.0
Arrhenius(A=(8.15666e+12,'m^3/(mol*s)'), n=-1.49308, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.399348053434, var=9.35827249741, Tref=1000.0, N=6, correlation='Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_Sp-3R!H=2CCNNOO_N-3R!H->O',), comment="""BM rule fitted to 2 training reactions at node Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_Sp-3R!H=2CCNNOO_N-3R!H->O Total Standard Deviation in ln(k): 7.13613102162 Exact match found for rate rule [Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_Sp-3R!H=2CCNNOO_N-3R!H->O] Euclidian distance = 0 family: R_Recombination""")
H298 (kcal/mol) = -81.60
S298 (cal/mol*K) = -28.21
G298 (kcal/mol) = -73.19
! Template reaction: R_Recombination ! Flux pairs: C3H4(270), C3H5(249); H(6), C3H5(249); ! BM rule fitted to 2 training reactions at node Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_Sp-3R!H=2CCNNOO_N-3R!H->O ! Total Standard Deviation in ln(k): 7.13613102162 ! Exact match found for rate rule [Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_Sp-3R!H=2CCNNOO_N-3R!H->O] ! Euclidian distance = 0 ! family: R_Recombination H(6)+C3H4(270)=C3H5(249) 8.156660e+18 -1.493 0.000
695. H(6) + C3H4(271) ⇔ C3H5(249) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.1+8.1+8.1+8.1
Arrhenius(A=(7.82867e+07,'m^3/(mol*s)'), n=0.0631113, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0175378549852, var=0.221368827459, Tref=1000.0, N=8, correlation='Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_N-2CNO->O_3R!H->C_Sp-3C-2CN',), comment="""BM rule fitted to 2 training reactions at node Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_N-2CNO->O_3R!H->C_Sp-3C-2CN Total Standard Deviation in ln(k): 0.987289785558 Exact match found for rate rule [Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_N-2CNO->O_3R!H->C_Sp-3C-2CN] Euclidian distance = 0 family: R_Recombination""")
H298 (kcal/mol) = -109.00
S298 (cal/mol*K) = -29.23
G298 (kcal/mol) = -100.29
! Template reaction: R_Recombination ! Flux pairs: C3H4(271), C3H5(249); H(6), C3H5(249); ! BM rule fitted to 2 training reactions at node Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_N-2CNO->O_3R!H->C_Sp-3C-2CN ! Total Standard Deviation in ln(k): 0.987289785558 ! Exact match found for rate rule [Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_N-2CNO->O_3R!H->C_Sp-3C-2CN] ! Euclidian distance = 0 ! family: R_Recombination H(6)+C3H4(271)=C3H5(249) 7.828670e+13 0.063 0.000
696. C3H5(249) ⇔ C3H5(272) intra_H_migration
T/[K] 500100015002000
log10(k/[mole,m,s]) -5.1+4.4+7.7+9.3
Arrhenius(A=(3.24e+11,'s^-1'), n=0.73, Ea=(177.402,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Matched reaction 166 C3H5-3 <=> C3H5-4 in intra_H_migration/training This reaction matched rate rule [R2H_D;Cd_rad_out_singleH;Cd_H_out_singleNd] family: intra_H_migration""")
H298 (kcal/mol) = -2.20
S298 (cal/mol*K) = 0.42
G298 (kcal/mol) = -2.33
! Template reaction: intra_H_migration ! Flux pairs: C3H5(249), C3H5(272); ! Matched reaction 166 C3H5-3 <=> C3H5-4 in intra_H_migration/training ! This reaction matched rate rule [R2H_D;Cd_rad_out_singleH;Cd_H_out_singleNd] ! family: intra_H_migration C3H5(249)=C3H5(272) 3.240000e+11 0.730 42.400
697. C3H5(249) ⇔ C3H5(273) intra_H_migration
T/[K] 500100015002000
log10(k/[mole,m,s]) -3.7+4.9+7.8+9.3
Arrhenius(A=(1.53e+10,'s^-1'), n=0.97, Ea=(157.737,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Matched reaction 192 C3H5-5 <=> C3H5-6 in intra_H_migration/training This reaction matched rate rule [R3H_DS;Cd_rad_out_singleH;Cs_H_out_2H] family: intra_H_migration""")
H298 (kcal/mol) = -23.00
S298 (cal/mol*K) = -3.14
G298 (kcal/mol) = -22.06
! Template reaction: intra_H_migration ! Flux pairs: C3H5(249), C3H5(273); ! Matched reaction 192 C3H5-5 <=> C3H5-6 in intra_H_migration/training ! This reaction matched rate rule [R3H_DS;Cd_rad_out_singleH;Cs_H_out_2H] ! family: intra_H_migration C3H5(249)=C3H5(273) 1.530000e+10 0.970 37.700
698. oxygen(2) + C3H5(249) ⇔ HO2(7) + C#CC(269) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.9+5.2+5.2+5.2
Arrhenius(A=(5.2e+15,'cm^3/(mol*s)','*|/',5), n=-1.26, Ea=(13.849,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O2b;CH_d_Rrad] for rate rule [O2b;Cds/H/NonDe_d_Rrad] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -19.04
S298 (cal/mol*K) = -0.20
G298 (kcal/mol) = -18.98
! Template reaction: Disproportionation ! Flux pairs: C3H5(249), C#CC(269); oxygen(2), HO2(7); ! Estimated using template [O2b;CH_d_Rrad] for rate rule [O2b;Cds/H/NonDe_d_Rrad] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation oxygen(2)+C3H5(249)=HO2(7)+C#CC(269) 5.200000e+15 -1.260 3.310
699. HO2(7) + C3H4(268) ⇔ oxygen(2) + C3H5(249) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.4+5.1+4.9+4.9
Arrhenius(A=(49497.5,'m^3/(mol*s)'), n=0, Ea=(-6.8513,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Orad_O_H;Y_rad_birad_trirad_quadrad] for rate rule [Orad_O_H;Y_1centerbirad] Euclidian distance = 1.0 family: H_Abstraction""")
H298 (kcal/mol) = -74.76
S298 (cal/mol*K) = -6.12
G298 (kcal/mol) = -72.93
! Template reaction: H_Abstraction ! Flux pairs: HO2(7), oxygen(2); C3H4(268), C3H5(249); ! Estimated using template [Orad_O_H;Y_rad_birad_trirad_quadrad] for rate rule [Orad_O_H;Y_1centerbirad] ! Euclidian distance = 1.0 ! family: H_Abstraction HO2(7)+C3H4(268)=oxygen(2)+C3H5(249) 4.949747e+10 0.000 -1.637
700. HO2(7) + C3H4(270) ⇔ oxygen(2) + C3H5(249) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.0+3.1+4.0+4.5
Arrhenius(A=(0.148303,'m^3/(mol*s)'), n=1.85279, Ea=(30.7086,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [X_H;C_pri_rad] + [Orad_O_H;Y_rad] for rate rule [Orad_O_H;C_pri_rad] Euclidian distance = 2.0 family: H_Abstraction""")
H298 (kcal/mol) = -29.93
S298 (cal/mol*K) = -6.51
G298 (kcal/mol) = -27.99
! Template reaction: H_Abstraction ! Flux pairs: HO2(7), oxygen(2); C3H4(270), C3H5(249); ! Estimated using average of templates [X_H;C_pri_rad] + [Orad_O_H;Y_rad] for rate rule [Orad_O_H;C_pri_rad] ! Euclidian distance = 2.0 ! family: H_Abstraction HO2(7)+C3H4(270)=oxygen(2)+C3H5(249) 1.483035e+05 1.853 7.340
701. oxygen(2) + C3H5(249) ⇔ S(274) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.9+5.0+5.7+6.2
Arrhenius(A=(6.90212e-07,'m^3/(mol*s)'), n=3.72998, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.1368631905, Tref=1000.0, N=1, correlation='Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-4R!H-R_N-Sp-4R!H-2R',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-4R!H-R_N-Sp-4R!H-2R Total Standard Deviation in ln(k): 11.5401827615 Exact match found for rate rule [Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-4R!H-R_N-Sp-4R!H-2R] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: R_Recombination""")
H298 (kcal/mol) = -41.89
S298 (cal/mol*K) = -33.65
G298 (kcal/mol) = -31.86
! Template reaction: R_Recombination ! Flux pairs: C3H5(249), S(274); oxygen(2), S(274); ! BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-4R!H-R_N-Sp-4R!H-2R ! Total Standard Deviation in ln(k): 11.5401827615 ! Exact match found for rate rule [Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-4R!H-R_N-Sp-4R!H-2R] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: R_Recombination oxygen(2)+C3H5(249)=S(274) 6.902120e-01 3.730 0.000
702. OH(D)(9) + C3H6(208) ⇔ H2O(35) + C3H5(249) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.6+6.9+7.2+7.4
Arrhenius(A=(4.8e+06,'cm^3/(mol*s)'), n=2, Ea=(-4.97896,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [O_pri_rad;XH_s_Rbirad] for rate rule [O_pri_rad;CH_s_Rbirad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -84.68
S298 (cal/mol*K) = -1.73
G298 (kcal/mol) = -84.16
! Template reaction: Disproportionation ! Flux pairs: OH(D)(9), H2O(35); C3H6(208), C3H5(249); ! Estimated using template [O_pri_rad;XH_s_Rbirad] for rate rule [O_pri_rad;CH_s_Rbirad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation OH(D)(9)+C3H6(208)=H2O(35)+C3H5(249) 4.800000e+06 2.000 -1.190
704. H(6) + S(275) ⇔ S(250) Birad_R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+7.0+7.0+7.0
Arrhenius(A=(1e+07,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [H_rad;Birad] Euclidian distance = 0 family: Birad_R_Recombination""")
H298 (kcal/mol) = -126.43
S298 (cal/mol*K) = -27.82
G298 (kcal/mol) = -118.14
! Template reaction: Birad_R_Recombination ! Flux pairs: H(6), S(250); S(275), S(250); ! Estimated using an average for rate rule [H_rad;Birad] ! Euclidian distance = 0 ! family: Birad_R_Recombination H(6)+S(275)=S(250) 1.000000e+13 0.000 0.000
706. H(6) + C#COO(277) ⇔ S(250) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.8+7.0+7.5+7.8
Arrhenius(A=(4278.27,'m^3/(mol*s)'), n=1.383, Ea=(15.1097,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Ct_Ct;HJ] for rate rule [Ct-O_Ct;HJ] Euclidian distance = 1.0 family: R_Addition_MultipleBond""")
H298 (kcal/mol) = -48.41
S298 (cal/mol*K) = -22.51
G298 (kcal/mol) = -41.70
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C#COO(277), S(250); H(6), S(250); ! Estimated using template [Ct_Ct;HJ] for rate rule [Ct-O_Ct;HJ] ! Euclidian distance = 1.0 ! family: R_Addition_MultipleBond H(6)+C#COO(277)=S(250) 4.278270e+09 1.383 3.611
708. HO2(7) + C2H2(235) ⇔ S(250) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.3+6.4+6.4+6.5
Arrhenius(A=(212954,'m^3/(mol*s)'), n=0.348287, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.0108230153501, var=2.70964383578, Tref=1000.0, N=19, correlation='Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R Total Standard Deviation in ln(k): 3.32718707999 Exact match found for rate rule [Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: R_Recombination""")
H298 (kcal/mol) = -78.41
S298 (cal/mol*K) = -38.21
G298 (kcal/mol) = -67.03
! Template reaction: R_Recombination ! Flux pairs: HO2(7), S(250); C2H2(235), S(250); ! BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R ! Total Standard Deviation in ln(k): 3.32718707999 ! Exact match found for rate rule [Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: R_Recombination HO2(7)+C2H2(235)=S(250) 2.129540e+11 0.348 0.000
709. H(6) + S(248) ⇔ S(250) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.9+8.4+8.2+8.0
Arrhenius(A=(8.15666e+12,'m^3/(mol*s)'), n=-1.49308, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.399348053434, var=9.35827249741, Tref=1000.0, N=6, correlation='Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_Sp-3R!H=2CCNNOO_N-3R!H->O',), comment="""BM rule fitted to 2 training reactions at node Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_Sp-3R!H=2CCNNOO_N-3R!H->O Total Standard Deviation in ln(k): 7.13613102162 Exact match found for rate rule [Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_Sp-3R!H=2CCNNOO_N-3R!H->O] Euclidian distance = 0 family: R_Recombination""")
H298 (kcal/mol) = -88.20
S298 (cal/mol*K) = -27.64
G298 (kcal/mol) = -79.96
! Template reaction: R_Recombination ! Flux pairs: H(6), S(250); S(248), S(250); ! BM rule fitted to 2 training reactions at node Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_Sp-3R!H=2CCNNOO_N-3R!H->O ! Total Standard Deviation in ln(k): 7.13613102162 ! Exact match found for rate rule [Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_Sp-3R!H=2CCNNOO_N-3R!H->O] ! Euclidian distance = 0 ! family: R_Recombination H(6)+S(248)=S(250) 8.156660e+18 -1.493 0.000
710. H(6) + S(278) ⇔ S(250) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.7+7.8+7.9+7.9
Arrhenius(A=(7.88213e+06,'m^3/(mol*s)'), n=0.314663, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.379272271586, var=0.88677526262, Tref=1000.0, N=15, correlation='Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_N-2CNO->O',), comment="""BM rule fitted to 2 training reactions at node Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_N-2CNO->O Total Standard Deviation in ln(k): 2.84077927867 Exact match found for rate rule [Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_N-2CNO->O] Euclidian distance = 0 family: R_Recombination""")
H298 (kcal/mol) = -109.32
S298 (cal/mol*K) = -33.80
G298 (kcal/mol) = -99.25
! Template reaction: R_Recombination ! Flux pairs: S(278), S(250); H(6), S(250); ! BM rule fitted to 2 training reactions at node Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_N-2CNO->O ! Total Standard Deviation in ln(k): 2.84077927867 ! Exact match found for rate rule [Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_N-2CNO->O] ! Euclidian distance = 0 ! family: R_Recombination H(6)+S(278)=S(250) 7.882130e+12 0.315 0.000
711. S(250) ⇔ S(279) intra_H_migration
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.4+6.5+8.7+9.8
Arrhenius(A=(1.08e+06,'s^-1'), n=1.99, Ea=(105.437,'kJ/mol'), T0=(1,'K'), comment="""From training reaction 17 used for R2H_D;Cd_rad_out_singleH;Cd_H_out_singleNd Exact match found for rate rule [R2H_D;Cd_rad_out_singleH;Cd_H_out_singleNd] Euclidian distance = 0 family: intra_H_migration""")
H298 (kcal/mol) = -1.88
S298 (cal/mol*K) = 4.99
G298 (kcal/mol) = -3.37
! Template reaction: intra_H_migration ! Flux pairs: S(250), S(279); ! From training reaction 17 used for R2H_D;Cd_rad_out_singleH;Cd_H_out_singleNd ! Exact match found for rate rule [R2H_D;Cd_rad_out_singleH;Cd_H_out_singleNd] ! Euclidian distance = 0 ! family: intra_H_migration S(250)=S(279) 1.080000e+06 1.990 25.200
712. S(250) ⇔ S(236) intra_H_migration
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.0+8.9+10.1+10.8
Arrhenius(A=(37100,'s^-1'), n=2.23, Ea=(44.3086,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R4H_DSS;Cd_rad_out_singleH;XH_out] for rate rule [R4H_DSS;Cd_rad_out_singleH;O_H_out] Euclidian distance = 1.0 family: intra_H_migration""")
H298 (kcal/mol) = -23.00
S298 (cal/mol*K) = -1.17
G298 (kcal/mol) = -22.65
! Template reaction: intra_H_migration ! Flux pairs: S(250), S(236); ! Estimated using template [R4H_DSS;Cd_rad_out_singleH;XH_out] for rate rule [R4H_DSS;Cd_rad_out_singleH;O_H_out] ! Euclidian distance = 1.0 ! family: intra_H_migration S(250)=S(236) 3.710000e+04 2.230 10.590
713. S(250) ⇔ S(280) intra_OH_migration
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.3+5.9+7.8+8.7
Arrhenius(A=(3.01978e+11,'s^-1'), n=0, Ea=(107.111,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R2OOH;Y_rad_out] for rate rule [R2OOH_D;Cd_rad_out_H] Euclidian distance = 2.23606797749979 family: intra_OH_migration""")
H298 (kcal/mol) = -105.10
S298 (cal/mol*K) = -9.15
G298 (kcal/mol) = -102.37
! Template reaction: intra_OH_migration ! Flux pairs: S(250), S(280); ! Estimated using template [R2OOH;Y_rad_out] for rate rule [R2OOH_D;Cd_rad_out_H] ! Euclidian distance = 2.23606797749979 ! family: intra_OH_migration S(250)=S(280) 3.019785e+11 0.000 25.600
714. O(T)(10) + C2H2(235) ⇔ C2H2O(255) Birad_R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) -28.6-15.6-11.6-9.8
Arrhenius(A=(9.21541e+12,'m^3/(mol*s)'), n=-4.71803, Ea=(276.308,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""From training reaction 2 used for Y_rad;O_birad Exact match found for rate rule [Y_rad;O_birad] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Birad_R_Recombination""")
H298 (kcal/mol) = -134.37
S298 (cal/mol*K) = -33.72
G298 (kcal/mol) = -124.32
! Template reaction: Birad_R_Recombination ! Flux pairs: C2H2(235), C2H2O(255); O(T)(10), C2H2O(255); ! From training reaction 2 used for Y_rad;O_birad ! Exact match found for rate rule [Y_rad;O_birad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Birad_R_Recombination O(T)(10)+C2H2(235)=C2H2O(255) 9.215408e+18 -4.718 66.039
715. H(6) + C2HO(281) ⇔ C2H2O(255) Birad_R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+7.0+7.0+7.0
Arrhenius(A=(1e+07,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [H_rad;Birad] Euclidian distance = 0 family: Birad_R_Recombination""")
H298 (kcal/mol) = -116.32
S298 (cal/mol*K) = -25.47
G298 (kcal/mol) = -108.73
! Template reaction: Birad_R_Recombination ! Flux pairs: H(6), C2H2O(255); C2HO(281), C2H2O(255); ! Estimated using an average for rate rule [H_rad;Birad] ! Euclidian distance = 0 ! family: Birad_R_Recombination H(6)+C2HO(281)=C2H2O(255) 1.000000e+13 0.000 0.000
718. H(6) + C2HO(283) ⇔ C2H2O(255) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.2+7.1+7.5+7.8
Arrhenius(A=(8.22e+08,'cm^3/(mol*s)'), n=1.533, Ea=(7.77387,'kJ/mol'), T0=(1,'K'), comment="""From training reaction 192 used for Cd_R;HJ Exact match found for rate rule [Cd_R;HJ] Euclidian distance = 0 family: R_Addition_MultipleBond""")
H298 (kcal/mol) = -43.95
S298 (cal/mol*K) = -24.88
G298 (kcal/mol) = -36.53
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C2HO(283), C2H2O(255); H(6), C2H2O(255); ! From training reaction 192 used for Cd_R;HJ ! Exact match found for rate rule [Cd_R;HJ] ! Euclidian distance = 0 ! family: R_Addition_MultipleBond H(6)+C2HO(283)=C2H2O(255) 8.220000e+08 1.533 1.858
719. H(6) + C2HO(284) ⇔ C2H2O(255) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.3+7.4+7.4+7.5
Arrhenius(A=(2.80515e+06,'m^3/(mol*s)'), n=0.314888, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.1368631905, Tref=1000.0, N=1, correlation='Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_2CNO->O_N-3R!H->O',), comment="""BM rule fitted to 2 training reactions at node Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_2CNO->O_N-3R!H->O Total Standard Deviation in ln(k): 11.5401827615 Exact match found for rate rule [Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_2CNO->O_N-3R!H->O] Euclidian distance = 0 family: R_Recombination""")
H298 (kcal/mol) = -100.43
S298 (cal/mol*K) = -32.29
G298 (kcal/mol) = -90.81
! Template reaction: R_Recombination ! Flux pairs: C2HO(284), C2H2O(255); H(6), C2H2O(255); ! BM rule fitted to 2 training reactions at node Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_2CNO->O_N-3R!H->O ! Total Standard Deviation in ln(k): 11.5401827615 ! Exact match found for rate rule [Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_2CNO->O_N-3R!H->O] ! Euclidian distance = 0 ! family: R_Recombination H(6)+C2HO(284)=C2H2O(255) 2.805150e+12 0.315 0.000
720. C2H2O(285) ⇔ C2H2O(255) intra_H_migration
T/[K] 500100015002000
log10(k/[mole,m,s]) -4.9+3.9+7.0+8.6
Arrhenius(A=(6.25466e+06,'s^-1'), n=1.80084, Ea=(158.227,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [R2H_S;Y_rad_out;O_H_out] + [R2H_S;Cd_rad_out;XH_out] for rate rule [R2H_S;Cd_rad_out;O_H_out] Euclidian distance = 1.0 family: intra_H_migration""")
H298 (kcal/mol) = -23.73
S298 (cal/mol*K) = -5.59
G298 (kcal/mol) = -22.07
! Template reaction: intra_H_migration ! Flux pairs: C2H2O(285), C2H2O(255); ! Estimated using average of templates [R2H_S;Y_rad_out;O_H_out] + [R2H_S;Cd_rad_out;XH_out] for rate rule [R2H_S;Cd_rad_out;O_H_out] ! Euclidian distance = 1.0 ! family: intra_H_migration C2H2O(285)=C2H2O(255) 6.254665e+06 1.801 37.817
721. C2H2O(255) ⇔ C2H2O(286) intra_H_migration
T/[K] 500100015002000
log10(k/[mole,m,s]) -4.0+4.7+7.7+9.2
Arrhenius(A=(3.3587e+07,'s^-1'), n=1.74167, Ea=(154.868,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [R2H_D;Cd_rad_out_singleH;XH_out] Euclidian distance = 0 family: intra_H_migration""")
H298 (kcal/mol) = -14.69
S298 (cal/mol*K) = 3.01
G298 (kcal/mol) = -15.59
! Template reaction: intra_H_migration ! Flux pairs: C2H2O(255), C2H2O(286); ! Estimated using an average for rate rule [R2H_D;Cd_rad_out_singleH;XH_out] ! Euclidian distance = 0 ! family: intra_H_migration C2H2O(255)=C2H2O(286) 3.358696e+07 1.742 37.014
722. CH3(5) + C2H3O(287) ⇔ methane(1) + C2H2O(255) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+7.1+7.4+7.6
Arrhenius(A=(12.1534,'m^3/(mol*s)'), n=1.92811, Ea=(-4.76984,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;XH_s_Rbirad] for rate rule [C_methyl;CH_s_Rbirad] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -99.76
S298 (cal/mol*K) = -10.77
G298 (kcal/mol) = -96.55
! Template reaction: Disproportionation ! Flux pairs: CH3(5), methane(1); C2H3O(287), C2H2O(255); ! Estimated using template [Y_rad;XH_s_Rbirad] for rate rule [C_methyl;CH_s_Rbirad] ! Euclidian distance = 2.23606797749979 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation CH3(5)+C2H3O(287)=methane(1)+C2H2O(255) 1.215337e+07 1.928 -1.140
723. CH3(5) + C2H3O(252) ⇔ methane(1) + C2H2O(255) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.1+4.1+4.9+5.4
Arrhenius(A=(820000,'cm^3/(mol*s)'), n=1.87, Ea=(27.6981,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""From training reaction 693 used for O/H/OneDeC;C_methyl Exact match found for rate rule [O/H/OneDeC;C_methyl] Euclidian distance = 0 family: H_Abstraction""")
H298 (kcal/mol) = -19.22
S298 (cal/mol*K) = -1.11
G298 (kcal/mol) = -18.89
! Template reaction: H_Abstraction ! Flux pairs: C2H3O(252), C2H2O(255); CH3(5), methane(1); ! From training reaction 693 used for O/H/OneDeC;C_methyl ! Exact match found for rate rule [O/H/OneDeC;C_methyl] ! Euclidian distance = 0 ! family: H_Abstraction CH3(5)+C2H3O(252)=methane(1)+C2H2O(255) 8.200000e+05 1.870 6.620
724. CH3(5) + C2H3O(288) ⇔ methane(1) + C2H2O(255) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -5.1+0.7+3.0+4.3
Arrhenius(A=(0.01716,'cm^3/(mol*s)'), n=4.34, Ea=(86.6506,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""From training reaction 1566 used for Cd/H2/NonDeC;C_methyl Exact match found for rate rule [Cd/H2/NonDeC;C_methyl] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: H_Abstraction""")
H298 (kcal/mol) = 6.39
S298 (cal/mol*K) = -0.51
G298 (kcal/mol) = 6.54
! Template reaction: H_Abstraction ! Flux pairs: C2H3O(288), C2H2O(255); CH3(5), methane(1); ! From training reaction 1566 used for Cd/H2/NonDeC;C_methyl ! Exact match found for rate rule [Cd/H2/NonDeC;C_methyl] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: H_Abstraction CH3(5)+C2H3O(288)=methane(1)+C2H2O(255) 1.716000e-02 4.340 20.710
725. CH3(5) + C2H3O(289) ⇔ methane(1) + C2H2O(255) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.6+6.5+6.4+6.4
Arrhenius(A=(1.69258e+07,'m^3/(mol*s)'), n=-0.25, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cs_rad;O_Csrad] for rate rule [C_methyl;O_Csrad] Euclidian distance = 1.0 family: Disproportionation""")
H298 (kcal/mol) = -89.29
S298 (cal/mol*K) = -10.78
G298 (kcal/mol) = -86.08
! Template reaction: Disproportionation ! Flux pairs: CH3(5), methane(1); C2H3O(289), C2H2O(255); ! Estimated using template [Cs_rad;O_Csrad] for rate rule [C_methyl;O_Csrad] ! Euclidian distance = 1.0 ! family: Disproportionation CH3(5)+C2H3O(289)=methane(1)+C2H2O(255) 1.692576e+13 -0.250 0.000
726. oxygen(2) + C2H2O(255) ⇔ HO2(7) + C2HO(283) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.2+3.1+4.1+4.6
Arrhenius(A=(1.2044e+12,'cm^3/(mol*s)'), n=0, Ea=(56.6932,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [O2b;Cdpri_Rrad] for rate rule [O2b;Cdpri_Orad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -7.73
S298 (cal/mol*K) = 3.18
G298 (kcal/mol) = -8.68
! Template reaction: Disproportionation ! Flux pairs: C2H2O(255), C2HO(283); oxygen(2), HO2(7); ! Estimated using template [O2b;Cdpri_Rrad] for rate rule [O2b;Cdpri_Orad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation oxygen(2)+C2H2O(255)=HO2(7)+C2HO(283) 1.204400e+12 0.000 13.550
727. HO2(7) + C2HO(281) ⇔ oxygen(2) + C2H2O(255) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.4+5.1+4.9+4.9
Arrhenius(A=(49497.5,'m^3/(mol*s)'), n=0, Ea=(-6.8513,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Orad_O_H;Y_rad_birad_trirad_quadrad] for rate rule [Orad_O_H;Y_1centerbirad] Euclidian distance = 1.0 family: H_Abstraction""")
H298 (kcal/mol) = -64.65
S298 (cal/mol*K) = -3.77
G298 (kcal/mol) = -63.52
! Template reaction: H_Abstraction ! Flux pairs: HO2(7), oxygen(2); C2HO(281), C2H2O(255); ! Estimated using template [Orad_O_H;Y_rad_birad_trirad_quadrad] for rate rule [Orad_O_H;Y_1centerbirad] ! Euclidian distance = 1.0 ! family: H_Abstraction HO2(7)+C2HO(281)=oxygen(2)+C2H2O(255) 4.949747e+10 0.000 -1.637
728. oxygen(2) + C2H2O(255) ⇔ S(290) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) -12.5-3.0+0.2+1.8
Arrhenius(A=(203262,'m^3/(mol*s)'), n=0.35323, Ea=(179.641,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.0148472730165, var=2.75207767881, Tref=1000.0, N=9, correlation='Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-4R!H-R',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-4R!H-R Total Standard Deviation in ln(k): 3.36303735057 Exact match found for rate rule [Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-4R!H-R] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: R_Recombination Ea raised from 174.7 to 179.6 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 41.76
S298 (cal/mol*K) = -27.65
G298 (kcal/mol) = 50.00
! Template reaction: R_Recombination ! Flux pairs: C2H2O(255), S(290); oxygen(2), S(290); ! BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-4R!H-R ! Total Standard Deviation in ln(k): 3.36303735057 ! Exact match found for rate rule [Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-4R!H-R] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: R_Recombination ! Ea raised from 174.7 to 179.6 kJ/mol to match endothermicity of reaction. oxygen(2)+C2H2O(255)=S(290) 2.032620e+11 0.353 42.935
729. oxygen(2) + C2H2O(255) ⇔ S(291) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.3+6.4+6.4+6.5
Arrhenius(A=(203262,'m^3/(mol*s)'), n=0.35323, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.0148472730165, var=2.75207767881, Tref=1000.0, N=9, correlation='Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-4R!H-R',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-4R!H-R Total Standard Deviation in ln(k): 3.36303735057 Exact match found for rate rule [Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-4R!H-R] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: R_Recombination""")
H298 (kcal/mol) = -42.62
S298 (cal/mol*K) = -31.48
G298 (kcal/mol) = -33.24
! Template reaction: R_Recombination ! Flux pairs: C2H2O(255), S(291); oxygen(2), S(291); ! BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-4R!H-R ! Total Standard Deviation in ln(k): 3.36303735057 ! Exact match found for rate rule [Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-4R!H-R] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: R_Recombination oxygen(2)+C2H2O(255)=S(291) 2.032620e+11 0.353 0.000
730. HO2(7) + C2HO(284) ⇔ oxygen(2) + C2H2O(255) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.4+5.1+4.9+4.9
Arrhenius(A=(49497.5,'m^3/(mol*s)'), n=0, Ea=(-6.8513,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Orad_O_H;Y_rad] Euclidian distance = 0 family: H_Abstraction""")
H298 (kcal/mol) = -48.76
S298 (cal/mol*K) = -10.59
G298 (kcal/mol) = -45.60
! Template reaction: H_Abstraction ! Flux pairs: HO2(7), oxygen(2); C2HO(284), C2H2O(255); ! Estimated using an average for rate rule [Orad_O_H;Y_rad] ! Euclidian distance = 0 ! family: H_Abstraction HO2(7)+C2HO(284)=oxygen(2)+C2H2O(255) 4.949747e+10 0.000 -1.637
731. oxygen(2) + C2H2O(255) ⇔ S(292) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -40.1-17.0-9.1-5.0
Arrhenius(A=(0.000167406,'m^3/(mol*s)'), n=2.98833, Ea=(425.289,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R_R;O2b] for rate rule [Od_R;O2b] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond Ea raised from 421.9 to 425.3 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 100.83
S298 (cal/mol*K) = -24.26
G298 (kcal/mol) = 108.06
! Template reaction: R_Addition_MultipleBond ! Flux pairs: oxygen(2), S(292); C2H2O(255), S(292); ! Estimated using template [R_R;O2b] for rate rule [Od_R;O2b] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: R_Addition_MultipleBond ! Ea raised from 421.9 to 425.3 kJ/mol to match endothermicity of reaction. oxygen(2)+C2H2O(255)=S(292) 1.674057e+02 2.988 101.647
732. oxygen(2) + C2H2O(255) ⇔ S(293) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -20.1-7.4-2.9-0.6
Arrhenius(A=(6.6826e-05,'m^3/(mol*s)'), n=2.88857, Ea=(227.339,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Cd_R;O2b] + [CO_O;OJ] for rate rule [CO_O;O2b] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond Ea raised from 224.5 to 227.3 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 53.65
S298 (cal/mol*K) = -23.25
G298 (kcal/mol) = 60.57
! Template reaction: R_Addition_MultipleBond ! Flux pairs: oxygen(2), S(293); C2H2O(255), S(293); ! Estimated using average of templates [Cd_R;O2b] + [CO_O;OJ] for rate rule [CO_O;O2b] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: R_Addition_MultipleBond ! Ea raised from 224.5 to 227.3 kJ/mol to match endothermicity of reaction. oxygen(2)+C2H2O(255)=S(293) 6.682602e+01 2.889 54.335
733. CH3(5) + C2H2O(255) ⇔ methane(1) + C2HO(283) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.9+5.2+5.7+5.9
Arrhenius(A=(3.35407e+06,'m^3/(mol*s)'), n=0, Ea=(25.104,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cs_rad;Cdpri_Rrad] for rate rule [C_methyl;Cdpri_Orad] Euclidian distance = 1.4142135623730951 family: Disproportionation""")
H298 (kcal/mol) = -60.86
S298 (cal/mol*K) = -4.43
G298 (kcal/mol) = -59.54
! Template reaction: Disproportionation ! Flux pairs: C2H2O(255), C2HO(283); CH3(5), methane(1); ! Estimated using template [Cs_rad;Cdpri_Rrad] for rate rule [C_methyl;Cdpri_Orad] ! Euclidian distance = 1.4142135623730951 ! family: Disproportionation CH3(5)+C2H2O(255)=methane(1)+C2HO(283) 3.354068e+12 0.000 6.000
734. CH2(T)(8) + C2H3O(287) ⇔ CH3(5) + C2H2O(255) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.3+7.5+7.7+7.9
Arrhenius(A=(660,'m^3/(mol*s)'), n=1.5, Ea=(-3.72376,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_1centerbirad;XH_s_Rbirad] for rate rule [CH2_triplet;CH_s_Rbirad] Euclidian distance = 1.4142135623730951 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -105.72
S298 (cal/mol*K) = -9.14
G298 (kcal/mol) = -102.99
! Template reaction: Disproportionation ! Flux pairs: CH2(T)(8), CH3(5); C2H3O(287), C2H2O(255); ! Estimated using template [Y_1centerbirad;XH_s_Rbirad] for rate rule [CH2_triplet;CH_s_Rbirad] ! Euclidian distance = 1.4142135623730951 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation CH2(T)(8)+C2H3O(287)=CH3(5)+C2H2O(255) 6.600000e+08 1.500 -0.890
735. CH2(T)(8) + C2H3O(252) ⇔ CH3(5) + C2H2O(255) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.5+5.8+6.4+6.7
Arrhenius(A=(1.7e+08,'cm^3/(mol*s)'), n=1.5, Ea=(17.2799,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O/H/OneDeC;Y_1centerbirad] for rate rule [O/H/OneDeC;CH2_triplet] Euclidian distance = 1.0 family: H_Abstraction""")
H298 (kcal/mol) = -25.18
S298 (cal/mol*K) = 0.52
G298 (kcal/mol) = -25.34
! Template reaction: H_Abstraction ! Flux pairs: C2H3O(252), C2H2O(255); CH2(T)(8), CH3(5); ! Estimated using template [O/H/OneDeC;Y_1centerbirad] for rate rule [O/H/OneDeC;CH2_triplet] ! Euclidian distance = 1.0 ! family: H_Abstraction CH2(T)(8)+C2H3O(252)=CH3(5)+C2H2O(255) 1.700000e+08 1.500 4.130
736. CH3(5) + C2H2O(255) ⇔ CH2(T)(8) + C2H3O(288) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.4+4.6+5.5+6.0
Arrhenius(A=(4.8e+06,'cm^3/(mol*s)'), n=1.87, Ea=(31.6729,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Estimated using template [CH3_rad_H;Y_rad] for rate rule [CH3_rad_H;Cd_pri_rad] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 3.0 family: H_Abstraction""")
H298 (kcal/mol) = -0.43
S298 (cal/mol*K) = -1.12
G298 (kcal/mol) = -0.10
! Template reaction: H_Abstraction ! Flux pairs: C2H2O(255), C2H3O(288); CH3(5), CH2(T)(8); ! Estimated using template [CH3_rad_H;Y_rad] for rate rule [CH3_rad_H;Cd_pri_rad] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 3.0 ! family: H_Abstraction CH3(5)+C2H2O(255)=CH2(T)(8)+C2H3O(288) 4.800000e+06 1.870 7.570
737. methane(1) + C2HO(281) ⇔ CH3(5) + C2H2O(255) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.8+4.4+5.7+6.4
Arrhenius(A=(200651,'m^3/(mol*s)'), n=0.833333, Ea=(64.9405,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C_methane;Y_1centerbirad] Euclidian distance = 0 Multiplied by reaction path degeneracy 4.0 family: H_Abstraction""")
H298 (kcal/mol) = -11.51
S298 (cal/mol*K) = 3.84
G298 (kcal/mol) = -12.66
! Template reaction: H_Abstraction ! Flux pairs: methane(1), CH3(5); C2HO(281), C2H2O(255); ! Estimated using an average for rate rule [C_methane;Y_1centerbirad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 4.0 ! family: H_Abstraction methane(1)+C2HO(281)=CH3(5)+C2H2O(255) 2.006512e+11 0.833 15.521
738. CH3(5) + C2H2O(255) ⇔ C3H5O(294) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+7.1+7.1+7.1
Arrhenius(A=(1.21e+07,'m^3/(mol*s)'), n=-1.37127e-07, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.1368631905, Tref=1000.0, N=1, correlation='Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_2R->C_N-3R!H->O',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_2R->C_N-3R!H->O Total Standard Deviation in ln(k): 11.5401827615 Exact match found for rate rule [Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_2R->C_N-3R!H->O] Euclidian distance = 0 family: R_Recombination""")
H298 (kcal/mol) = -63.29
S298 (cal/mol*K) = -39.85
G298 (kcal/mol) = -51.41
! Template reaction: R_Recombination ! Flux pairs: C2H2O(255), C3H5O(294); CH3(5), C3H5O(294); ! BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_2R->C_N-3R!H->O ! Total Standard Deviation in ln(k): 11.5401827615 ! Exact match found for rate rule [Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_2R->C_N-3R!H->O] ! Euclidian distance = 0 ! family: R_Recombination CH3(5)+C2H2O(255)=C3H5O(294) 1.210000e+13 -0.000 0.000
739. CH3(5) + C2H2O(255) ⇔ C3H5O(295) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+7.1+7.1+7.1
Arrhenius(A=(1.21e+07,'m^3/(mol*s)'), n=-1.37127e-07, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.1368631905, Tref=1000.0, N=1, correlation='Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_2R->C_N-3R!H->O',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_2R->C_N-3R!H->O Total Standard Deviation in ln(k): 11.5401827615 Exact match found for rate rule [Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_2R->C_N-3R!H->O] Euclidian distance = 0 family: R_Recombination""")
H298 (kcal/mol) = -101.86
S298 (cal/mol*K) = -39.17
G298 (kcal/mol) = -90.19
! Template reaction: R_Recombination ! Flux pairs: C2H2O(255), C3H5O(295); CH3(5), C3H5O(295); ! BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_2R->C_N-3R!H->O ! Total Standard Deviation in ln(k): 11.5401827615 ! Exact match found for rate rule [Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_2R->C_N-3R!H->O] ! Euclidian distance = 0 ! family: R_Recombination CH3(5)+C2H2O(255)=C3H5O(295) 1.210000e+13 -0.000 0.000
740. CH2(T)(8) + C2H3O(289) ⇔ CH3(5) + C2H2O(255) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.1+6.1+6.1+6.1
Arrhenius(A=(1.21e+12,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 55 used for CH2_triplet;O_Csrad Exact match found for rate rule [CH2_triplet;O_Csrad] Euclidian distance = 0 family: Disproportionation""")
H298 (kcal/mol) = -95.25
S298 (cal/mol*K) = -9.15
G298 (kcal/mol) = -92.52
! Template reaction: Disproportionation ! Flux pairs: CH2(T)(8), CH3(5); C2H3O(289), C2H2O(255); ! From training reaction 55 used for CH2_triplet;O_Csrad ! Exact match found for rate rule [CH2_triplet;O_Csrad] ! Euclidian distance = 0 ! family: Disproportionation CH2(T)(8)+C2H3O(289)=CH3(5)+C2H2O(255) 1.210000e+12 0.000 0.000
741. methane(1) + C2HO(284) ⇔ CH3(5) + C2H2O(255) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.5+4.9+5.9+6.6
Arrhenius(A=(1.54,'cm^3/(mol*s)'), n=3.95, Ea=(22.5099,'kJ/mol'), T0=(1,'K'), Tmin=(223,'K'), Tmax=(2400,'K'), comment="""From training reaction 320 used for C_methane;Y_rad Exact match found for rate rule [C_methane;Y_rad] Euclidian distance = 0 Multiplied by reaction path degeneracy 4.0 family: H_Abstraction""")
H298 (kcal/mol) = 4.38
S298 (cal/mol*K) = -2.98
G298 (kcal/mol) = 5.26
! Template reaction: H_Abstraction ! Flux pairs: methane(1), CH3(5); C2HO(284), C2H2O(255); ! From training reaction 320 used for C_methane;Y_rad ! Exact match found for rate rule [C_methane;Y_rad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 4.0 ! family: H_Abstraction methane(1)+C2HO(284)=CH3(5)+C2H2O(255) 1.540000e+00 3.950 5.380
742. CH3(5) + C2H2O(255) ⇔ C3H5O(296) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.2+3.8+4.9+5.5
Arrhenius(A=(0.0105592,'m^3/(mol*s)'), n=2.55208, Ea=(35.5491,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R_R;CsJ-HHH] for rate rule [Od_R;CsJ-HHH] Euclidian distance = 1.0 family: R_Addition_MultipleBond Ea raised from 31.3 to 35.5 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 7.38
S298 (cal/mol*K) = -30.60
G298 (kcal/mol) = 16.49
! Template reaction: R_Addition_MultipleBond ! Flux pairs: CH3(5), C3H5O(296); C2H2O(255), C3H5O(296); ! Estimated using template [R_R;CsJ-HHH] for rate rule [Od_R;CsJ-HHH] ! Euclidian distance = 1.0 ! family: R_Addition_MultipleBond ! Ea raised from 31.3 to 35.5 kJ/mol to match endothermicity of reaction. CH3(5)+C2H2O(255)=C3H5O(296) 1.055923e+04 2.552 8.496
743. CH3(5) + C2H2O(255) ⇔ C3H5O(297) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.1+3.2+4.0+4.5
Arrhenius(A=(2.61258,'m^3/(mol*s)'), n=1.485, Ea=(32.0285,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [CO_O;CsJ-HHH] Euclidian distance = 0 family: R_Addition_MultipleBond""")
H298 (kcal/mol) = 5.28
S298 (cal/mol*K) = -31.86
G298 (kcal/mol) = 14.77
! Template reaction: R_Addition_MultipleBond ! Flux pairs: CH3(5), C3H5O(297); C2H2O(255), C3H5O(297); ! Estimated using an average for rate rule [CO_O;CsJ-HHH] ! Euclidian distance = 0 ! family: R_Addition_MultipleBond CH3(5)+C2H2O(255)=C3H5O(297) 2.612585e+06 1.485 7.655
744. O(T)(10) + HO2(7) ⇔ HO3(298) Birad_R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.7+6.6+7.0+7.3
Arrhenius(A=(15.4803,'m^3/(mol*s)'), n=1.88017, Ea=(5.1666,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""From training reaction 3 used for O_rad/NonDe;O_birad Exact match found for rate rule [O_rad/NonDe;O_birad] Euclidian distance = 0 family: Birad_R_Recombination""")
H298 (kcal/mol) = -47.65
S298 (cal/mol*K) = -27.95
G298 (kcal/mol) = -39.32
! Template reaction: Birad_R_Recombination ! Flux pairs: O(T)(10), HO3(298); HO2(7), HO3(298); ! From training reaction 3 used for O_rad/NonDe;O_birad ! Exact match found for rate rule [O_rad/NonDe;O_birad] ! Euclidian distance = 0 ! family: Birad_R_Recombination O(T)(10)+HO2(7)=HO3(298) 1.548026e+07 1.880 1.235
745. HO2(7) + C2H2O(255) ⇔ OO(11) + C2HO(283) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.6+6.9+7.2+7.4
Arrhenius(A=(4.15894,'m^3/(mol*s)'), n=2.0175, Ea=(-5.0208,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O_rad/NonDeO;XH_s_Rrad] for rate rule [O_rad/NonDeO;Cdpri_Orad] Euclidian distance = 2.0 family: Disproportionation""")
H298 (kcal/mol) = -41.18
S298 (cal/mol*K) = -1.62
G298 (kcal/mol) = -40.70
! Template reaction: Disproportionation ! Flux pairs: C2H2O(255), C2HO(283); HO2(7), OO(11); ! Estimated using template [O_rad/NonDeO;XH_s_Rrad] for rate rule [O_rad/NonDeO;Cdpri_Orad] ! Euclidian distance = 2.0 ! family: Disproportionation HO2(7)+C2H2O(255)=OO(11)+C2HO(283) 4.158935e+06 2.018 -1.200
746. oxygen(2) + C2H3O(287) ⇔ HO2(7) + C2H2O(255) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.3+7.6+7.8+8.0
Arrhenius(A=(176.11,'m^3/(mol*s)'), n=1.71331, Ea=(-4.17927,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad_birad_trirad_quadrad;XH_s_Rbirad] for rate rule [O2b;CH_s_Rbirad] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 4.0 family: Disproportionation""")
H298 (kcal/mol) = -46.62
S298 (cal/mol*K) = -3.16
G298 (kcal/mol) = -45.68
! Template reaction: Disproportionation ! Flux pairs: oxygen(2), HO2(7); C2H3O(287), C2H2O(255); ! Estimated using template [Y_rad_birad_trirad_quadrad;XH_s_Rbirad] for rate rule [O2b;CH_s_Rbirad] ! Euclidian distance = 2.23606797749979 ! Multiplied by reaction path degeneracy 4.0 ! family: Disproportionation oxygen(2)+C2H3O(287)=HO2(7)+C2H2O(255) 1.761104e+08 1.713 -0.999
747. HO2(7) + C2H2O(255) ⇔ oxygen(2) + C2H3O(252) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.0+2.5+3.6+4.2
Arrhenius(A=(0.00315966,'m^3/(mol*s)'), n=2.30237, Ea=(35.8501,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [X_H;O_rad/OneDeC] + [Orad_O_H;O_sec_rad] for rate rule [Orad_O_H;O_rad/OneDeC] Euclidian distance = 2.0 family: H_Abstraction""")
H298 (kcal/mol) = -33.91
S298 (cal/mol*K) = -6.51
G298 (kcal/mol) = -31.97
! Template reaction: H_Abstraction ! Flux pairs: C2H2O(255), C2H3O(252); HO2(7), oxygen(2); ! Estimated using average of templates [X_H;O_rad/OneDeC] + [Orad_O_H;O_sec_rad] for rate rule [Orad_O_H;O_rad/OneDeC] ! Euclidian distance = 2.0 ! family: H_Abstraction HO2(7)+C2H2O(255)=oxygen(2)+C2H3O(252) 3.159663e+03 2.302 8.568
748. oxygen(2) + C2H3O(288) ⇔ HO2(7) + C2H2O(255) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -18.7-5.6-1.2+1.0
Arrhenius(A=(3.55e+13,'cm^3/(mol*s)'), n=0, Ea=(251.082,'kJ/mol'), T0=(1,'K'), comment="""From training reaction 219 used for Cd/H2/NonDeC;O2b Exact match found for rate rule [Cd/H2/NonDeC;O2b] Euclidian distance = 0 Multiplied by reaction path degeneracy 4.0 family: H_Abstraction""")
H298 (kcal/mol) = 59.53
S298 (cal/mol*K) = 7.11
G298 (kcal/mol) = 57.41
! Template reaction: H_Abstraction ! Flux pairs: C2H3O(288), C2H2O(255); oxygen(2), HO2(7); ! From training reaction 219 used for Cd/H2/NonDeC;O2b ! Exact match found for rate rule [Cd/H2/NonDeC;O2b] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 4.0 ! family: H_Abstraction oxygen(2)+C2H3O(288)=HO2(7)+C2H2O(255) 3.550000e+13 0.000 60.010
749. OO(11) + C2HO(281) ⇔ HO2(7) + C2H2O(255) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.1+4.4+5.2+5.7
Arrhenius(A=(14.197,'m^3/(mol*s)'), n=1.66084, Ea=(34.0664,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [O/H/NonDeO;Y_1centerbirad] + [H2O2;Y_rad_birad_trirad_quadrad] for rate rule [H2O2;Y_1centerbirad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: H_Abstraction""")
H298 (kcal/mol) = -31.19
S298 (cal/mol*K) = 1.03
G298 (kcal/mol) = -31.50
! Template reaction: H_Abstraction ! Flux pairs: OO(11), HO2(7); C2HO(281), C2H2O(255); ! Estimated using average of templates [O/H/NonDeO;Y_1centerbirad] + [H2O2;Y_rad_birad_trirad_quadrad] for rate rule [H2O2;Y_1centerbirad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: H_Abstraction OO(11)+C2HO(281)=HO2(7)+C2H2O(255) 1.419702e+07 1.661 8.142
750. HO2(7) + C2H2O(255) ⇔ S(299) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.1+4.6+5.2+5.5
Arrhenius(A=(101631,'m^3/(mol*s)'), n=0.35323, Ea=(27.2052,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.0148472730165, var=2.75207767881, Tref=1000.0, N=9, correlation='Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-4R!H-R',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-4R!H-R Total Standard Deviation in ln(k): 3.36303735057 Exact match found for rate rule [Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-4R!H-R] Euclidian distance = 0 family: R_Recombination Ea raised from 27.2 to 27.2 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 5.24
S298 (cal/mol*K) = -33.59
G298 (kcal/mol) = 15.24
! Template reaction: R_Recombination ! Flux pairs: C2H2O(255), S(299); HO2(7), S(299); ! BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-4R!H-R ! Total Standard Deviation in ln(k): 3.36303735057 ! Exact match found for rate rule [Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-4R!H-R] ! Euclidian distance = 0 ! family: R_Recombination ! Ea raised from 27.2 to 27.2 kJ/mol to match endothermicity of reaction. HO2(7)+C2H2O(255)=S(299) 1.016310e+11 0.353 6.502
751. HO2(7) + C2H2O(255) ⇔ S(300) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.0+6.1+6.1+6.2
Arrhenius(A=(101631,'m^3/(mol*s)'), n=0.35323, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.0148472730165, var=2.75207767881, Tref=1000.0, N=9, correlation='Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-4R!H-R',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-4R!H-R Total Standard Deviation in ln(k): 3.36303735057 Exact match found for rate rule [Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-4R!H-R] Euclidian distance = 0 family: R_Recombination""")
H298 (kcal/mol) = -79.14
S298 (cal/mol*K) = -37.41
G298 (kcal/mol) = -67.99
! Template reaction: R_Recombination ! Flux pairs: C2H2O(255), S(300); HO2(7), S(300); ! BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-4R!H-R ! Total Standard Deviation in ln(k): 3.36303735057 ! Exact match found for rate rule [Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-4R!H-R] ! Euclidian distance = 0 ! family: R_Recombination HO2(7)+C2H2O(255)=S(300) 1.016310e+11 0.353 0.000
752. oxygen(2) + C2H3O(289) ⇔ HO2(7) + C2H2O(255) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+7.1+7.1+7.1
Arrhenius(A=(1.14418e+13,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), comment="""From training reaction 53 used for O2b;O_Csrad Exact match found for rate rule [O2b;O_Csrad] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -36.16
S298 (cal/mol*K) = -3.17
G298 (kcal/mol) = -35.21
! Template reaction: Disproportionation ! Flux pairs: oxygen(2), HO2(7); C2H3O(289), C2H2O(255); ! From training reaction 53 used for O2b;O_Csrad ! Exact match found for rate rule [O2b;O_Csrad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation oxygen(2)+C2H3O(289)=HO2(7)+C2H2O(255) 1.144180e+13 0.000 0.000
753. S(301) ⇔ HO2(7) + C2H2O(255) HO2_Elimination_from_PeroxyRadical
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.1+6.4+8.5+9.6
Arrhenius(A=(6.38e+12,'s^-1','*|/',5), n=0, Ea=(123.219,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(600,'K'), comment="""From training reaction 14 used for R2OO_O Exact match found for rate rule [R2OO_O] Euclidian distance = 0 family: HO2_Elimination_from_PeroxyRadical""")
H298 (kcal/mol) = 0.53
S298 (cal/mol*K) = 29.88
G298 (kcal/mol) = -8.37
! Template reaction: HO2_Elimination_from_PeroxyRadical ! Flux pairs: S(301), HO2(7); S(301), C2H2O(255); ! From training reaction 14 used for R2OO_O ! Exact match found for rate rule [R2OO_O] ! Euclidian distance = 0 ! family: HO2_Elimination_from_PeroxyRadical S(301)=HO2(7)+C2H2O(255) 6.380000e+12 0.000 29.450
754. OO(11) + C2HO(284) ⇔ HO2(7) + C2H2O(255) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.0+2.5+3.9+4.8
Arrhenius(A=(1.15836e-05,'m^3/(mol*s)'), n=3.32167, Ea=(48.2588,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [H2O2;Y_rad] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: H_Abstraction""")
H298 (kcal/mol) = -15.30
S298 (cal/mol*K) = -5.79
G298 (kcal/mol) = -13.58
! Template reaction: H_Abstraction ! Flux pairs: OO(11), HO2(7); C2HO(284), C2H2O(255); ! Estimated using an average for rate rule [H2O2;Y_rad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: H_Abstraction OO(11)+C2HO(284)=HO2(7)+C2H2O(255) 1.158364e+01 3.322 11.534
755. HO2(7) + C2H2O(255) ⇔ S(302) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -24.9-9.7-4.4-1.7
Arrhenius(A=(3.59907e-05,'m^3/(mol*s)'), n=2.99445, Ea=(272.854,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R_R;OJ-O2s] for rate rule [Od_R;OJ-O2s] Euclidian distance = 1.0 family: R_Addition_MultipleBond Ea raised from 269.0 to 272.9 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 64.30
S298 (cal/mol*K) = -30.20
G298 (kcal/mol) = 73.30
! Template reaction: R_Addition_MultipleBond ! Flux pairs: HO2(7), S(302); C2H2O(255), S(302); ! Estimated using template [R_R;OJ-O2s] for rate rule [Od_R;OJ-O2s] ! Euclidian distance = 1.0 ! family: R_Addition_MultipleBond ! Ea raised from 269.0 to 272.9 kJ/mol to match endothermicity of reaction. HO2(7)+C2H2O(255)=S(302) 3.599070e+01 2.994 65.214
756. HO2(7) + C2H2O(255) ⇔ S(303) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -7.9-1.9+0.4+1.7
Arrhenius(A=(4.245e-08,'m^3/(mol*s)'), n=3.486, Ea=(94.7258,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [CO_O;OJ-O2s] Euclidian distance = 0 family: R_Addition_MultipleBond""")
H298 (kcal/mol) = 17.12
S298 (cal/mol*K) = -29.19
G298 (kcal/mol) = 25.82
! Template reaction: R_Addition_MultipleBond ! Flux pairs: HO2(7), S(303); C2H2O(255), S(303); ! Estimated using an average for rate rule [CO_O;OJ-O2s] ! Euclidian distance = 0 ! family: R_Addition_MultipleBond HO2(7)+C2H2O(255)=S(303) 4.245000e-02 3.486 22.640
757. H(6) + C2H2O(255) ⇔ H2(4) + C2HO(283) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.9+5.2+5.7+5.9
Arrhenius(A=(3.48031e+06,'m^3/(mol*s)'), n=0, Ea=(25.104,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;Cdpri_Rrad] for rate rule [H_rad;Cdpri_Orad] Euclidian distance = 1.4142135623730951 family: Disproportionation""")
H298 (kcal/mol) = -60.26
S298 (cal/mol*K) = 1.28
G298 (kcal/mol) = -60.64
! Template reaction: Disproportionation ! Flux pairs: C2H2O(255), C2HO(283); H(6), H2(4); ! Estimated using template [Y_rad;Cdpri_Rrad] for rate rule [H_rad;Cdpri_Orad] ! Euclidian distance = 1.4142135623730951 ! family: Disproportionation H(6)+C2H2O(255)=H2(4)+C2HO(283) 3.480312e+12 0.000 6.000
758. H2(4) + C2HO(281) ⇔ H(6) + C2H2O(255) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.9+3.0+4.6+5.5
Arrhenius(A=(231776,'m^3/(mol*s)'), n=0.75, Ea=(89.2238,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [H2;Y_1centerbirad] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: H_Abstraction""")
H298 (kcal/mol) = -12.12
S298 (cal/mol*K) = -1.87
G298 (kcal/mol) = -11.56
! Template reaction: H_Abstraction ! Flux pairs: H2(4), H(6); C2HO(281), C2H2O(255); ! Estimated using an average for rate rule [H2;Y_1centerbirad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: H_Abstraction H2(4)+C2HO(281)=H(6)+C2H2O(255) 2.317758e+11 0.750 21.325
759. H(6) + C2H2O(255) ⇔ C2H3O(252) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.9+8.4+8.2+8.0
Arrhenius(A=(8.15666e+12,'m^3/(mol*s)'), n=-1.49308, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.399348053434, var=9.35827249741, Tref=1000.0, N=6, correlation='Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_Sp-3R!H=2CCNNOO_N-3R!H->O',), comment="""BM rule fitted to 2 training reactions at node Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_Sp-3R!H=2CCNNOO_N-3R!H->O Total Standard Deviation in ln(k): 7.13613102162 Exact match found for rate rule [Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_Sp-3R!H=2CCNNOO_N-3R!H->O] Euclidian distance = 0 family: R_Recombination""")
H298 (kcal/mol) = -85.59
S298 (cal/mol*K) = -28.21
G298 (kcal/mol) = -77.18
! Template reaction: R_Recombination ! Flux pairs: C2H2O(255), C2H3O(252); H(6), C2H3O(252); ! BM rule fitted to 2 training reactions at node Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_Sp-3R!H=2CCNNOO_N-3R!H->O ! Total Standard Deviation in ln(k): 7.13613102162 ! Exact match found for rate rule [Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_Sp-3R!H=2CCNNOO_N-3R!H->O] ! Euclidian distance = 0 ! family: R_Recombination H(6)+C2H2O(255)=C2H3O(252) 8.156660e+18 -1.493 0.000
760. H(6) + C2H2O(255) ⇔ C2H3O(288) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.9+8.4+8.2+8.0
Arrhenius(A=(8.15666e+12,'m^3/(mol*s)'), n=-1.49308, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.399348053434, var=9.35827249741, Tref=1000.0, N=6, correlation='Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_Sp-3R!H=2CCNNOO_N-3R!H->O',), comment="""BM rule fitted to 2 training reactions at node Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_Sp-3R!H=2CCNNOO_N-3R!H->O Total Standard Deviation in ln(k): 7.13613102162 Exact match found for rate rule [Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_Sp-3R!H=2CCNNOO_N-3R!H->O] Euclidian distance = 0 family: R_Recombination""")
H298 (kcal/mol) = -111.20
S298 (cal/mol*K) = -28.81
G298 (kcal/mol) = -102.61
! Template reaction: R_Recombination ! Flux pairs: C2H2O(255), C2H3O(288); H(6), C2H3O(288); ! BM rule fitted to 2 training reactions at node Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_Sp-3R!H=2CCNNOO_N-3R!H->O ! Total Standard Deviation in ln(k): 7.13613102162 ! Exact match found for rate rule [Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_Sp-3R!H=2CCNNOO_N-3R!H->O] ! Euclidian distance = 0 ! family: R_Recombination H(6)+C2H2O(255)=C2H3O(288) 8.156660e+18 -1.493 0.000
761. H(6) + C2H2O(255) ⇔ H2(4) + C2HO(284) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.1+5.4+6.3+6.8
Arrhenius(A=(0.513025,'m^3/(mol*s)'), n=2.39357, Ea=(29.2192,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [X_H;H_rad] Euclidian distance = 0 family: H_Abstraction""")
H298 (kcal/mol) = -3.77
S298 (cal/mol*K) = 8.69
G298 (kcal/mol) = -6.36
! Template reaction: H_Abstraction ! Flux pairs: H(6), H2(4); C2H2O(255), C2HO(284); ! Estimated using an average for rate rule [X_H;H_rad] ! Euclidian distance = 0 ! family: H_Abstraction H(6)+C2H2O(255)=H2(4)+C2HO(284) 5.130253e+05 2.394 6.984
762. H(6) + C2H2O(255) ⇔ C2H3O(289) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.3+5.4+6.2+6.7
Arrhenius(A=(1.185e+08,'cm^3/(mol*s)'), n=1.63, Ea=(30.7064,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1700,'K'), comment="""From training reaction 184 used for Od_R;HJ Exact match found for rate rule [Od_R;HJ] Euclidian distance = 0 family: R_Addition_MultipleBond""")
H298 (kcal/mol) = -15.52
S298 (cal/mol*K) = -18.53
G298 (kcal/mol) = -10.00
! Template reaction: R_Addition_MultipleBond ! Flux pairs: H(6), C2H3O(289); C2H2O(255), C2H3O(289); ! From training reaction 184 used for Od_R;HJ ! Exact match found for rate rule [Od_R;HJ] ! Euclidian distance = 0 ! family: R_Addition_MultipleBond H(6)+C2H2O(255)=C2H3O(289) 1.185000e+08 1.630 7.339
763. H(6) + C2H2O(255) ⇔ C2H3O(287) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.3+5.9+6.6+7.0
Arrhenius(A=(92.1383,'m^3/(mol*s)'), n=1.68375, Ea=(21.5685,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [CO_O;HJ] Euclidian distance = 0 family: R_Addition_MultipleBond""")
H298 (kcal/mol) = -5.05
S298 (cal/mol*K) = -18.55
G298 (kcal/mol) = 0.47
! Template reaction: R_Addition_MultipleBond ! Flux pairs: H(6), C2H3O(287); C2H2O(255), C2H3O(287); ! Estimated using an average for rate rule [CO_O;HJ] ! Euclidian distance = 0 ! family: R_Addition_MultipleBond H(6)+C2H2O(255)=C2H3O(287) 9.213829e+07 1.684 5.155
764. OH(D)(9) + C2H2O(255) ⇔ H2O(35) + C2HO(283) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.2+5.5+5.9+6.1
Arrhenius(A=(6.03e+12,'cm^3/(mol*s)','*|/',3), n=0, Ea=(25.104,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [O_pri_rad;Cdpri_Rrad] for rate rule [O_pri_rad;Cdpri_Orad] Euclidian distance = 1.0 family: Disproportionation""")
H298 (kcal/mol) = -74.82
S298 (cal/mol*K) = -1.41
G298 (kcal/mol) = -74.40
! Template reaction: Disproportionation ! Flux pairs: C2H2O(255), C2HO(283); OH(D)(9), H2O(35); ! Estimated using template [O_pri_rad;Cdpri_Rrad] for rate rule [O_pri_rad;Cdpri_Orad] ! Euclidian distance = 1.0 ! family: Disproportionation OH(D)(9)+C2H2O(255)=H2O(35)+C2HO(283) 6.030000e+12 0.000 6.000
765. O(T)(10) + C2H3O(287) ⇔ OH(D)(9) + C2H2O(255) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.3+7.5+7.7+7.9
Arrhenius(A=(6.6e+08,'cm^3/(mol*s)'), n=1.5, Ea=(-3.72376,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [O_atom_triplet;XH_s_Rbirad] for rate rule [O_atom_triplet;CH_s_Rbirad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -97.75
S298 (cal/mol*K) = -3.41
G298 (kcal/mol) = -96.74
! Template reaction: Disproportionation ! Flux pairs: O(T)(10), OH(D)(9); C2H3O(287), C2H2O(255); ! Estimated using template [O_atom_triplet;XH_s_Rbirad] for rate rule [O_atom_triplet;CH_s_Rbirad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation O(T)(10)+C2H3O(287)=OH(D)(9)+C2H2O(255) 6.600000e+08 1.500 -0.890
766. O(T)(10) + C2H3O(252) ⇔ OH(D)(9) + C2H2O(255) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.5+5.8+6.4+6.7
Arrhenius(A=(1.7e+08,'cm^3/(mol*s)'), n=1.5, Ea=(17.2799,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""From training reaction 691 used for O/H/OneDeC;O_atom_triplet Exact match found for rate rule [O/H/OneDeC;O_atom_triplet] Euclidian distance = 0 family: H_Abstraction""")
H298 (kcal/mol) = -17.22
S298 (cal/mol*K) = 6.26
G298 (kcal/mol) = -19.08
! Template reaction: H_Abstraction ! Flux pairs: C2H3O(252), C2H2O(255); O(T)(10), OH(D)(9); ! From training reaction 691 used for O/H/OneDeC;O_atom_triplet ! Exact match found for rate rule [O/H/OneDeC;O_atom_triplet] ! Euclidian distance = 0 ! family: H_Abstraction O(T)(10)+C2H3O(252)=OH(D)(9)+C2H2O(255) 1.700000e+08 1.500 4.130
767. O(T)(10) + C2H3O(288) ⇔ OH(D)(9) + C2H2O(255) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -6.1+0.5+2.9+4.1
Arrhenius(A=(7.56e+06,'cm^3/(mol*s)'), n=1.91, Ea=(116.399,'kJ/mol'), T0=(1,'K'), Tmin=(290,'K'), Tmax=(1510,'K'), comment="""From training reaction 342 used for Cd/H2/NonDeC;O_atom_triplet Exact match found for rate rule [Cd/H2/NonDeC;O_atom_triplet] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: H_Abstraction""")
H298 (kcal/mol) = 8.39
S298 (cal/mol*K) = 6.86
G298 (kcal/mol) = 6.35
! Template reaction: H_Abstraction ! Flux pairs: C2H3O(288), C2H2O(255); O(T)(10), OH(D)(9); ! From training reaction 342 used for Cd/H2/NonDeC;O_atom_triplet ! Exact match found for rate rule [Cd/H2/NonDeC;O_atom_triplet] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: H_Abstraction O(T)(10)+C2H3O(288)=OH(D)(9)+C2H2O(255) 7.560000e+06 1.910 27.820
768. OH(D)(9) + C2H2O(255) ⇔ H2O(35) + C2HO(281) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.5+7.5+7.5+7.5
Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Estimated using template [Xrad_H;O_pri_rad] for rate rule [C_rad_H;O_pri_rad] Euclidian distance = 1.0 family: H_Abstraction""")
H298 (kcal/mol) = -2.44
S298 (cal/mol*K) = -0.82
G298 (kcal/mol) = -2.20
! Template reaction: H_Abstraction ! Flux pairs: OH(D)(9), H2O(35); C2H2O(255), C2HO(281); ! Estimated using template [Xrad_H;O_pri_rad] for rate rule [C_rad_H;O_pri_rad] ! Euclidian distance = 1.0 ! family: H_Abstraction OH(D)(9)+C2H2O(255)=H2O(35)+C2HO(281) 3.000000e+13 0.000 0.000
769. OH(D)(9) + C2H2O(255) ⇔ S(280) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+7.1+7.1+7.1
Arrhenius(A=(1.21e+07,'m^3/(mol*s)'), n=-1.37127e-07, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.1368631905, Tref=1000.0, N=1, correlation='Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_2R->C_N-3R!H->O',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_2R->C_N-3R!H->O Total Standard Deviation in ln(k): 11.5401827615 Exact match found for rate rule [Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_2R->C_N-3R!H->O] Euclidian distance = 0 family: R_Recombination""")
H298 (kcal/mol) = -117.15
S298 (cal/mol*K) = -41.35
G298 (kcal/mol) = -104.82
! Template reaction: R_Recombination ! Flux pairs: C2H2O(255), S(280); OH(D)(9), S(280); ! BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_2R->C_N-3R!H->O ! Total Standard Deviation in ln(k): 11.5401827615 ! Exact match found for rate rule [Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_2R->C_N-3R!H->O] ! Euclidian distance = 0 ! family: R_Recombination OH(D)(9)+C2H2O(255)=S(280) 1.210000e+13 -0.000 0.000
770. O(T)(10) + C2H3O(289) ⇔ OH(D)(9) + C2H2O(255) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.0+8.0+8.0+8.0
Arrhenius(A=(9.04e+13,'cm^3/(mol*s)','+|-',3.01e+13), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), comment="""From training reaction 54 used for O_atom_triplet;O_Csrad Exact match found for rate rule [O_atom_triplet;O_Csrad] Euclidian distance = 0 family: Disproportionation""")
H298 (kcal/mol) = -87.29
S298 (cal/mol*K) = -3.42
G298 (kcal/mol) = -86.27
! Template reaction: Disproportionation ! Flux pairs: O(T)(10), OH(D)(9); C2H3O(289), C2H2O(255); ! From training reaction 54 used for O_atom_triplet;O_Csrad ! Exact match found for rate rule [O_atom_triplet;O_Csrad] ! Euclidian distance = 0 ! family: Disproportionation O(T)(10)+C2H3O(289)=OH(D)(9)+C2H2O(255) 9.040000e+13 0.000 0.000
771. OH(D)(9) + C2H2O(255) ⇔ H2O(35) + C2HO(284) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.7+5.3+6.0+6.4
Arrhenius(A=(4.55513,'m^3/(mol*s)'), n=1.91083, Ea=(20.1978,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [X_H;O_pri_rad] Euclidian distance = 0 family: H_Abstraction""")
H298 (kcal/mol) = -18.33
S298 (cal/mol*K) = 6.00
G298 (kcal/mol) = -20.12
! Template reaction: H_Abstraction ! Flux pairs: OH(D)(9), H2O(35); C2H2O(255), C2HO(284); ! Estimated using an average for rate rule [X_H;O_pri_rad] ! Euclidian distance = 0 ! family: H_Abstraction OH(D)(9)+C2H2O(255)=H2O(35)+C2HO(284) 4.555125e+06 1.911 4.827
772. OH(D)(9) + C2H2O(255) ⇔ S(304) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -15.0-4.6-1.2+0.5
Arrhenius(A=(1.12189e+07,'m^3/(mol*s)'), n=-0.377333, Ea=(201.422,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R_R;OJ_pri] for rate rule [Od_R;OJ_pri] Euclidian distance = 1.0 family: R_Addition_MultipleBond Ea raised from 197.9 to 201.4 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 47.31
S298 (cal/mol*K) = -28.80
G298 (kcal/mol) = 55.89
! Template reaction: R_Addition_MultipleBond ! Flux pairs: OH(D)(9), S(304); C2H2O(255), S(304); ! Estimated using template [R_R;OJ_pri] for rate rule [Od_R;OJ_pri] ! Euclidian distance = 1.0 ! family: R_Addition_MultipleBond ! Ea raised from 197.9 to 201.4 kJ/mol to match endothermicity of reaction. OH(D)(9)+C2H2O(255)=S(304) 1.121894e+13 -0.377 48.141
773. OH(D)(9) + C2H2O(255) ⇔ S(305) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.1+2.7+3.8+4.4
Arrhenius(A=(0.00670303,'m^3/(mol*s)'), n=2.31757, Ea=(40.4205,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Cd_R;OJ_pri] + [CO_O;OJ] for rate rule [CO_O;OJ_pri] Euclidian distance = 1.0 family: R_Addition_MultipleBond""")
H298 (kcal/mol) = -9.10
S298 (cal/mol*K) = -24.82
G298 (kcal/mol) = -1.70
! Template reaction: R_Addition_MultipleBond ! Flux pairs: OH(D)(9), S(305); C2H2O(255), S(305); ! Estimated using average of templates [Cd_R;OJ_pri] + [CO_O;OJ] for rate rule [CO_O;OJ_pri] ! Euclidian distance = 1.0 ! family: R_Addition_MultipleBond OH(D)(9)+C2H2O(255)=S(305) 6.703030e+03 2.318 9.661
774. CHO(34) + C2H3O(287) ⇔ CH2O(25) + C2H2O(255) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+7.1+7.4+7.6
Arrhenius(A=(12.1534,'m^3/(mol*s)'), n=1.92811, Ea=(-4.76984,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;XH_s_Rbirad] for rate rule [CO_pri_rad;CH_s_Rbirad] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -83.40
S298 (cal/mol*K) = -10.24
G298 (kcal/mol) = -80.35
! Template reaction: Disproportionation ! Flux pairs: CHO(34), C2H2O(255); C2H3O(287), CH2O(25); ! Estimated using template [Y_rad;XH_s_Rbirad] for rate rule [CO_pri_rad;CH_s_Rbirad] ! Euclidian distance = 2.23606797749979 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation CHO(34)+C2H3O(287)=CH2O(25)+C2H2O(255) 1.215337e+07 1.928 -1.140
775. CH3O(36) + C2HO(281) ⇔ CH2O(25) + C2H2O(255) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+7.0+7.0+7.0
Arrhenius(A=(1.04587e+07,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Y_1centerbirad;O_Csrad] Euclidian distance = 0 family: Disproportionation""")
H298 (kcal/mol) = -84.84
S298 (cal/mol*K) = -4.80
G298 (kcal/mol) = -83.41
! Template reaction: Disproportionation ! Estimated using an average for rate rule [Y_1centerbirad;O_Csrad] ! Euclidian distance = 0 ! family: Disproportionation CH3O(36)+C2HO(281)=CH2O(25)+C2H2O(255) 1.045868e+13 0.000 0.000
776. CH3O(36) + C2HO(284) ⇔ CH2O(25) + C2H2O(255) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.9+7.9+7.9+7.9
Arrhenius(A=(8.49e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), comment="""From training reaction 57 used for Y_rad;O_Csrad Exact match found for rate rule [Y_rad;O_Csrad] Euclidian distance = 0 family: Disproportionation""")
H298 (kcal/mol) = -68.95
S298 (cal/mol*K) = -11.62
G298 (kcal/mol) = -65.49
! Template reaction: Disproportionation ! From training reaction 57 used for Y_rad;O_Csrad ! Exact match found for rate rule [Y_rad;O_Csrad] ! Euclidian distance = 0 ! family: Disproportionation CH3O(36)+C2HO(284)=CH2O(25)+C2H2O(255) 8.490000e+13 0.000 0.000
777. CH3O(17) + C2HO(281) ⇔ CH2O(25) + C2H2O(255) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.8+7.8+7.9+7.9
Arrhenius(A=(4.47038e+06,'m^3/(mol*s)'), n=0.375, Ea=(-0.93094,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Y_rad_birad_trirad_quadrad;Cmethyl_Orad] + [Y_1centerbirad;Cmethyl_Rrad] for rate rule [Y_1centerbirad;Cmethyl_Orad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 3.0 family: Disproportionation""")
H298 (kcal/mol) = -92.60
S298 (cal/mol*K) = -4.41
G298 (kcal/mol) = -91.28
! Template reaction: Disproportionation ! Estimated using average of templates [Y_rad_birad_trirad_quadrad;Cmethyl_Orad] + [Y_1centerbirad;Cmethyl_Rrad] for rate rule ! [Y_1centerbirad;Cmethyl_Orad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 3.0 ! family: Disproportionation CH3O(17)+C2HO(281)=CH2O(25)+C2H2O(255) 4.470382e+12 0.375 -0.222
778. CH3O(17) + C2HO(284) ⇔ CH2O(25) + C2H2O(255) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.7+7.7+7.7+7.7
Arrhenius(A=(5.43e+13,'cm^3/(mol*s)','*|/',3.16), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1000,'K'), comment="""Estimated using an average for rate rule [Y_rad;Cmethyl_Orad] Euclidian distance = 0 Multiplied by reaction path degeneracy 3.0 family: Disproportionation""")
H298 (kcal/mol) = -76.71
S298 (cal/mol*K) = -11.23
G298 (kcal/mol) = -73.36
! Template reaction: Disproportionation ! Estimated using an average for rate rule [Y_rad;Cmethyl_Orad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 3.0 ! family: Disproportionation CH3O(17)+C2HO(284)=CH2O(25)+C2H2O(255) 5.430000e+13 0.000 0.000
779. CHO(34) + C2H3O(252) ⇔ CH2O(25) + C2H2O(255) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.8+4.7+5.6+6.1
Arrhenius(A=(0.00543568,'m^3/(mol*s)'), n=2.7045, Ea=(21.8656,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O/H/OneDeC;Y_rad] for rate rule [O/H/OneDeC;CO_pri_rad] Euclidian distance = 2.0 family: H_Abstraction""")
H298 (kcal/mol) = -2.86
S298 (cal/mol*K) = -0.58
G298 (kcal/mol) = -2.69
! Template reaction: H_Abstraction ! Flux pairs: C2H3O(252), C2H2O(255); CHO(34), CH2O(25); ! Estimated using template [O/H/OneDeC;Y_rad] for rate rule [O/H/OneDeC;CO_pri_rad] ! Euclidian distance = 2.0 ! family: H_Abstraction CHO(34)+C2H3O(252)=CH2O(25)+C2H2O(255) 5.435682e+03 2.704 5.226
780. CH2O(25) + C2H2O(255) ⇔ CHO(34) + C2H3O(288) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.8+4.9+5.8+6.4
Arrhenius(A=(5420,'cm^3/(mol*s)','*|/',5), n=2.81, Ea=(24.5182,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using an average for rate rule [CO_pri;Cd_pri_rad] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: H_Abstraction""")
H298 (kcal/mol) = -22.75
S298 (cal/mol*K) = -0.02
G298 (kcal/mol) = -22.74
! Template reaction: H_Abstraction ! Flux pairs: C2H2O(255), C2H3O(288); CH2O(25), CHO(34); ! Estimated using an average for rate rule [CO_pri;Cd_pri_rad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: H_Abstraction CH2O(25)+C2H2O(255)=CHO(34)+C2H3O(288) 5.420000e+03 2.810 5.860
781. CH2O(25) + C2H2O(255) ⇔ S(306) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.0+5.4+6.5+7.1
Arrhenius(A=(2330,'cm^3/(mol*s)'), n=3.17, Ea=(28.0328,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [Od_CO-HH;YJ] for rate rule [Od_CO-HH;CJ] Euclidian distance = 1.0 family: R_Addition_MultipleBond""")
H298 (kcal/mol) = -31.50
S298 (cal/mol*K) = -38.30
G298 (kcal/mol) = -20.08
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C2H2O(255), S(306); CH2O(25), S(306); ! Estimated using template [Od_CO-HH;YJ] for rate rule [Od_CO-HH;CJ] ! Euclidian distance = 1.0 ! family: R_Addition_MultipleBond CH2O(25)+C2H2O(255)=S(306) 2.330000e+03 3.170 6.700
782. CH2O(25) + C2H2O(255) ⇔ S(307) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -25.7-10.3-5.2-2.6
Arrhenius(A=(1.3e+11,'cm^3/(mol*s)'), n=0, Ea=(295.162,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [R_R;O_rad/OneDe] for rate rule [Od_CO-HH;O_rad/OneDe] Euclidian distance = 3.0 family: R_Addition_MultipleBond Ea raised from 291.4 to 295.2 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 69.65
S298 (cal/mol*K) = -32.45
G298 (kcal/mol) = 79.32
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C2H2O(255), S(307); CH2O(25), S(307); ! Estimated using template [R_R;O_rad/OneDe] for rate rule [Od_CO-HH;O_rad/OneDe] ! Euclidian distance = 3.0 ! family: R_Addition_MultipleBond ! Ea raised from 291.4 to 295.2 kJ/mol to match endothermicity of reaction. CH2O(25)+C2H2O(255)=S(307) 1.300000e+11 0.000 70.545
783. CH2O(25) + C2H2O(255) ⇔ S(308) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.1+2.3+3.5+4.1
Arrhenius(A=(225.36,'m^3/(mol*s)'), n=0.996465, Ea=(58.8821,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [CO-HH_O;CJ] Euclidian distance = 0 family: R_Addition_MultipleBond""")
H298 (kcal/mol) = -23.31
S298 (cal/mol*K) = -32.67
G298 (kcal/mol) = -13.57
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C2H2O(255), S(308); CH2O(25), S(308); ! Estimated using an average for rate rule [CO-HH_O;CJ] ! Euclidian distance = 0 ! family: R_Addition_MultipleBond CH2O(25)+C2H2O(255)=S(308) 2.253595e+08 0.996 14.073
784. CH2O(25) + C2H2O(255) ⇔ S(309) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.2+2.0+3.0+3.5
Arrhenius(A=(1.3e+11,'cm^3/(mol*s)'), n=0, Ea=(60.12,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""From training reaction 2758 used for CO-HH_O;O_rad/OneDe Exact match found for rate rule [CO-HH_O;O_rad/OneDe] Euclidian distance = 0 family: R_Addition_MultipleBond""")
H298 (kcal/mol) = 6.30
S298 (cal/mol*K) = -39.56
G298 (kcal/mol) = 18.09
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C2H2O(255), S(309); CH2O(25), S(309); ! From training reaction 2758 used for CO-HH_O;O_rad/OneDe ! Exact match found for rate rule [CO-HH_O;O_rad/OneDe] ! Euclidian distance = 0 ! family: R_Addition_MultipleBond CH2O(25)+C2H2O(255)=S(309) 1.300000e+11 0.000 14.369
785. S(310) ⇔ CH2O(25) + C2H2O(255) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -82.39
S298 (cal/mol*K) = 26.16
G298 (kcal/mol) = -90.19
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(310), C2H2O(255); S(310), CH2O(25); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(310)=CH2O(25)+C2H2O(255) 5.000000e+12 0.000 0.000
786. S(311) ⇔ CH2O(25) + C2H2O(255) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -76.97
S298 (cal/mol*K) = 30.31
G298 (kcal/mol) = -86.00
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(311), C2H2O(255); S(311), CH2O(25); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(311)=CH2O(25)+C2H2O(255) 5.000000e+12 0.000 0.000
787. S(312) ⇔ CH2O(25) + C2H2O(255) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -76.28
S298 (cal/mol*K) = 24.11
G298 (kcal/mol) = -83.46
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(312), C2H2O(255); S(312), CH2O(25); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(312)=CH2O(25)+C2H2O(255) 5.000000e+12 0.000 0.000
788. S(313) ⇔ CH2O(25) + C2H2O(255) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -128.45
S298 (cal/mol*K) = 29.08
G298 (kcal/mol) = -137.12
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(313), C2H2O(255); S(313), CH2O(25); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(313)=CH2O(25)+C2H2O(255) 5.000000e+12 0.000 0.000
789. CH2O(25) + C2H2O(255) ⇔ S(314) 2+2_cycloaddition_CO
T/[K] 500100015002000
log10(k/[mole,m,s]) -31.1-13.2-7.0-3.8
Arrhenius(A=(2.319e-07,'m^3/(mol*s)'), n=3.416, Ea=(322.616,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [CO;mb_CO] for rate rule [CO_2H;mb_CO] Euclidian distance = 1.0 family: 2+2_cycloaddition_CO""")
H298 (kcal/mol) = 68.76
S298 (cal/mol*K) = -41.79
G298 (kcal/mol) = 81.21
! Template reaction: 2+2_cycloaddition_CO ! Flux pairs: C2H2O(255), S(314); CH2O(25), S(314); ! Estimated using template [CO;mb_CO] for rate rule [CO_2H;mb_CO] ! Euclidian distance = 1.0 ! family: 2+2_cycloaddition_CO CH2O(25)+C2H2O(255)=S(314) 2.319000e-01 3.416 77.107
790. CH2O(25) + C2H2O(255) ⇔ S(315) 2+2_cycloaddition_CO
T/[K] 500100015002000
log10(k/[mole,m,s]) -31.1-13.2-7.0-3.8
Arrhenius(A=(2.319e-07,'m^3/(mol*s)'), n=3.416, Ea=(322.616,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [CO;doublebond] for rate rule [CO_2H;mb_OC] Euclidian distance = 1.4142135623730951 family: 2+2_cycloaddition_CO""")
H298 (kcal/mol) = 13.86
S298 (cal/mol*K) = -42.83
G298 (kcal/mol) = 26.63
! Template reaction: 2+2_cycloaddition_CO ! Flux pairs: C2H2O(255), S(315); CH2O(25), S(315); ! Estimated using template [CO;doublebond] for rate rule [CO_2H;mb_OC] ! Euclidian distance = 1.4142135623730951 ! family: 2+2_cycloaddition_CO CH2O(25)+C2H2O(255)=S(315) 2.319000e-01 3.416 77.107
791. CHO(34) + C2H3O(289) ⇔ CH2O(25) + C2H2O(255) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.3+8.3+8.3+8.3
Arrhenius(A=(1.81e+14,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 64 used for CO_pri_rad;O_Csrad Exact match found for rate rule [CO_pri_rad;O_Csrad] Euclidian distance = 0 family: Disproportionation""")
H298 (kcal/mol) = -72.93
S298 (cal/mol*K) = -10.25
G298 (kcal/mol) = -69.88
! Template reaction: Disproportionation ! Flux pairs: CHO(34), C2H2O(255); C2H3O(289), CH2O(25); ! From training reaction 64 used for CO_pri_rad;O_Csrad ! Exact match found for rate rule [CO_pri_rad;O_Csrad] ! Euclidian distance = 0 ! family: Disproportionation CHO(34)+C2H3O(289)=CH2O(25)+C2H2O(255) 1.810000e+14 0.000 0.000
792. OH(D)(9) + C2H3O(287) ⇔ H2O(35) + C2H2O(255) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.6+6.9+7.2+7.4
Arrhenius(A=(4.8e+06,'cm^3/(mol*s)'), n=2, Ea=(-4.97896,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [O_pri_rad;XH_s_Rbirad] for rate rule [O_pri_rad;CH_s_Rbirad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -113.71
S298 (cal/mol*K) = -7.75
G298 (kcal/mol) = -111.40
! Template reaction: Disproportionation ! Flux pairs: OH(D)(9), H2O(35); C2H3O(287), C2H2O(255); ! Estimated using template [O_pri_rad;XH_s_Rbirad] for rate rule [O_pri_rad;CH_s_Rbirad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation OH(D)(9)+C2H3O(287)=H2O(35)+C2H2O(255) 4.800000e+06 2.000 -1.190
793. OH(D)(9) + C2H3O(252) ⇔ H2O(35) + C2H2O(255) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.6+6.1+6.5+6.7
Arrhenius(A=(1.2e+06,'cm^3/(mol*s)'), n=2, Ea=(-1.046,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""From training reaction 692 used for O/H/OneDeC;O_pri_rad Exact match found for rate rule [O/H/OneDeC;O_pri_rad] Euclidian distance = 0 family: H_Abstraction""")
H298 (kcal/mol) = -33.18
S298 (cal/mol*K) = 1.91
G298 (kcal/mol) = -33.75
! Template reaction: H_Abstraction ! Flux pairs: C2H3O(252), C2H2O(255); OH(D)(9), H2O(35); ! From training reaction 692 used for O/H/OneDeC;O_pri_rad ! Exact match found for rate rule [O/H/OneDeC;O_pri_rad] ! Euclidian distance = 0 ! family: H_Abstraction OH(D)(9)+C2H3O(252)=H2O(35)+C2H2O(255) 1.200000e+06 2.000 -0.250
794. OH(D)(9) + C2H3O(288) ⇔ H2O(35) + C2H2O(255) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.5+5.6+6.3+6.8
Arrhenius(A=(0.065,'cm^3/(mol*s)'), n=4.2, Ea=(-3.59824,'kJ/mol'), T0=(1,'K'), comment="""From training reaction 218 used for Cd/H2/NonDeC;O_pri_rad Exact match found for rate rule [Cd/H2/NonDeC;O_pri_rad] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: H_Abstraction""")
H298 (kcal/mol) = -7.56
S298 (cal/mol*K) = 2.52
G298 (kcal/mol) = -8.31
! Template reaction: H_Abstraction ! Flux pairs: C2H3O(288), C2H2O(255); OH(D)(9), H2O(35); ! From training reaction 218 used for Cd/H2/NonDeC;O_pri_rad ! Exact match found for rate rule [Cd/H2/NonDeC;O_pri_rad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: H_Abstraction OH(D)(9)+C2H3O(288)=H2O(35)+C2H2O(255) 6.500000e-02 4.200 -0.860
795. OH(D)(9) + C2H3O(289) ⇔ H2O(35) + C2H2O(255) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.4+7.4+7.4+7.4
Arrhenius(A=(2.41e+13,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 65 used for O_pri_rad;O_Csrad Exact match found for rate rule [O_pri_rad;O_Csrad] Euclidian distance = 0 family: Disproportionation""")
H298 (kcal/mol) = -103.24
S298 (cal/mol*K) = -7.76
G298 (kcal/mol) = -100.93
! Template reaction: Disproportionation ! Flux pairs: OH(D)(9), H2O(35); C2H3O(289), C2H2O(255); ! From training reaction 65 used for O_pri_rad;O_Csrad ! Exact match found for rate rule [O_pri_rad;O_Csrad] ! Euclidian distance = 0 ! family: Disproportionation OH(D)(9)+C2H3O(289)=H2O(35)+C2H2O(255) 2.410000e+13 0.000 0.000
796. C2H3O(287) + C2H5(58) ⇔ C2H2O(255) + CC(14) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.0+6.2+6.3+6.3
Arrhenius(A=(4.61353e+06,'m^3/(mol*s)'), n=-0.07, Ea=(5.0208,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C_rad/H2/Cs;XH_Rrad_birad] for rate rule [C_rad/H2/Cs;CH_s_Rbirad] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -96.05
S298 (cal/mol*K) = -13.67
G298 (kcal/mol) = -91.97
! Template reaction: Disproportionation ! Flux pairs: C2H5(58), CC(14); C2H3O(287), C2H2O(255); ! Estimated using template [C_rad/H2/Cs;XH_Rrad_birad] for rate rule [C_rad/H2/Cs;CH_s_Rbirad] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation C2H3O(287)+C2H5(58)=C2H2O(255)+CC(14) 4.613532e+12 -0.070 1.200
797. C2H3O(252) + C2H5(58) ⇔ C2H2O(255) + CC(14) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.1+3.4+4.4+5.1
Arrhenius(A=(2.77972e-09,'m^3/(mol*s)'), n=4.29917, Ea=(18.7827,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [O_sec;C_rad/H2/Cs\H3] + [O/H/OneDeC;C_pri_rad] for rate rule [O/H/OneDeC;C_rad/H2/Cs\H3] Euclidian distance = 2.0 family: H_Abstraction""")
H298 (kcal/mol) = -15.51
S298 (cal/mol*K) = -4.00
G298 (kcal/mol) = -14.32
! Template reaction: H_Abstraction ! Flux pairs: C2H3O(252), C2H2O(255); C2H5(58), CC(14); ! Estimated using average of templates [O_sec;C_rad/H2/Cs\H3] + [O/H/OneDeC;C_pri_rad] for rate rule [O/H/OneDeC;C_rad/H2/Cs\H3] ! Euclidian distance = 2.0 ! family: H_Abstraction C2H3O(252)+C2H5(58)=C2H2O(255)+CC(14) 2.779717e-03 4.299 4.489
798. C2H3O(288) + C2H5(58) ⇔ C2H2O(255) + CC(14) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.9+2.0+3.8+4.9
Arrhenius(A=(316,'cm^3/(mol*s)','*|/',10), n=3.13, Ea=(75.312,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 343 used for Cd/H2/NonDeC;C_rad/H2/Cs\H3 Exact match found for rate rule [Cd/H2/NonDeC;C_rad/H2/Cs\H3] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: H_Abstraction""")
H298 (kcal/mol) = 10.10
S298 (cal/mol*K) = -3.40
G298 (kcal/mol) = 11.11
! Template reaction: H_Abstraction ! Flux pairs: C2H3O(288), C2H2O(255); C2H5(58), CC(14); ! From training reaction 343 used for Cd/H2/NonDeC;C_rad/H2/Cs\H3 ! Exact match found for rate rule [Cd/H2/NonDeC;C_rad/H2/Cs\H3] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: H_Abstraction C2H3O(288)+C2H5(58)=C2H2O(255)+CC(14) 3.160000e+02 3.130 18.000
799. C2H3O(289) + C2H5(58) ⇔ C2H2O(255) + CC(14) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.4+6.4+6.4
Arrhenius(A=(2.41e+12,'cm^3/(mol*s)','*|/',5), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 58 used for C_rad/H2/Cs;O_Csrad Exact match found for rate rule [C_rad/H2/Cs;O_Csrad] Euclidian distance = 0 family: Disproportionation""")
H298 (kcal/mol) = -85.58
S298 (cal/mol*K) = -13.68
G298 (kcal/mol) = -81.51
! Template reaction: Disproportionation ! Flux pairs: C2H5(58), CC(14); C2H3O(289), C2H2O(255); ! From training reaction 58 used for C_rad/H2/Cs;O_Csrad ! Exact match found for rate rule [C_rad/H2/Cs;O_Csrad] ! Euclidian distance = 0 ! family: Disproportionation C2H3O(289)+C2H5(58)=C2H2O(255)+CC(14) 2.410000e+12 0.000 0.000
800. O(T)(10) + C2H2O(255) ⇔ S(248) Birad_R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.7+6.6+7.0+7.3
Arrhenius(A=(15.4803,'m^3/(mol*s)'), n=1.88017, Ea=(5.1666,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O_sec_rad;O_birad] for rate rule [O_rad/OneDe;O_birad] Euclidian distance = 1.0 family: Birad_R_Recombination""")
H298 (kcal/mol) = -26.66
S298 (cal/mol*K) = -26.52
G298 (kcal/mol) = -18.76
! Template reaction: Birad_R_Recombination ! Flux pairs: O(T)(10), S(248); C2H2O(255), S(248); ! Estimated using template [O_sec_rad;O_birad] for rate rule [O_rad/OneDe;O_birad] ! Euclidian distance = 1.0 ! family: Birad_R_Recombination O(T)(10)+C2H2O(255)=S(248) 1.548026e+07 1.880 1.235
801. O(T)(10) + C2H2O(255) ⇔ S(316) Birad_R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) -28.9-15.9-11.9-10.1
Arrhenius(A=(4.6077e+12,'m^3/(mol*s)'), n=-4.71803, Ea=(276.308,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [Y_rad;O_birad] for rate rule [Cd_pri_rad;O_birad] Euclidian distance = 2.0 family: Birad_R_Recombination""")
H298 (kcal/mol) = -134.37
S298 (cal/mol*K) = -36.47
G298 (kcal/mol) = -123.50
! Template reaction: Birad_R_Recombination ! Flux pairs: O(T)(10), S(316); C2H2O(255), S(316); ! Estimated using template [Y_rad;O_birad] for rate rule [Cd_pri_rad;O_birad] ! Euclidian distance = 2.0 ! family: Birad_R_Recombination O(T)(10)+C2H2O(255)=S(316) 4.607704e+18 -4.718 66.039
802. O(T)(10) + C2H2O(255) ⇔ OH(D)(9) + C2HO(283) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+7.3+7.5+7.6
Arrhenius(A=(2837.49,'m^3/(mol*s)'), n=1.25, Ea=(-1.98043,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O_atom_triplet;XH_s_Rrad] for rate rule [O_atom_triplet;Cdpri_Orad] Euclidian distance = 2.0 family: Disproportionation""")
H298 (kcal/mol) = -58.86
S298 (cal/mol*K) = 2.93
G298 (kcal/mol) = -59.74
! Template reaction: Disproportionation ! Flux pairs: C2H2O(255), C2HO(283); O(T)(10), OH(D)(9); ! Estimated using template [O_atom_triplet;XH_s_Rrad] for rate rule [O_atom_triplet;Cdpri_Orad] ! Euclidian distance = 2.0 ! family: Disproportionation O(T)(10)+C2H2O(255)=OH(D)(9)+C2HO(283) 2.837491e+09 1.250 -0.473
803. OH(D)(9) + C2HO(281) ⇔ O(T)(10) + C2H2O(255) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.2+3.4+4.8+5.5
Arrhenius(A=(203.326,'m^3/(mol*s)'), n=1.437, Ea=(60.7794,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Xrad_H;Y_1centerbirad] + [OH_rad_H;Y_rad_birad_trirad_quadrad] for rate rule [OH_rad_H;Y_1centerbirad] Euclidian distance = 1.0 family: H_Abstraction""")
H298 (kcal/mol) = -13.52
S298 (cal/mol*K) = -3.52
G298 (kcal/mol) = -12.47
! Template reaction: H_Abstraction ! Flux pairs: OH(D)(9), O(T)(10); C2HO(281), C2H2O(255); ! Estimated using average of templates [Xrad_H;Y_1centerbirad] + [OH_rad_H;Y_rad_birad_trirad_quadrad] for rate rule [OH_rad_H;Y_1centerbirad] ! Euclidian distance = 1.0 ! family: H_Abstraction OH(D)(9)+C2HO(281)=O(T)(10)+C2H2O(255) 2.033255e+08 1.437 14.527
804. O(T)(10) + C2H2O(255) ⇔ OH(D)(9) + C2HO(284) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.8+3.9+5.0+5.7
Arrhenius(A=(294.908,'m^3/(mol*s)'), n=1.37036, Ea=(51.0835,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [X_H;O_atom_triplet] Euclidian distance = 0 family: H_Abstraction""")
H298 (kcal/mol) = -2.37
S298 (cal/mol*K) = 10.34
G298 (kcal/mol) = -5.46
! Template reaction: H_Abstraction ! Flux pairs: O(T)(10), OH(D)(9); C2H2O(255), C2HO(284); ! Estimated using an average for rate rule [X_H;O_atom_triplet] ! Euclidian distance = 0 ! family: H_Abstraction O(T)(10)+C2H2O(255)=OH(D)(9)+C2HO(284) 2.949082e+08 1.370 12.209
805. O(T)(10) + C2H2O(255) ⇔ S(317) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -9.2-2.6-0.5+0.4
Arrhenius(A=(7.30563e+10,'m^3/(mol*s)'), n=-2.06375, Ea=(138.787,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R_R;O_atom_triplet] for rate rule [Od_R;O_atom_triplet] Euclidian distance = 1.0 family: R_Addition_MultipleBond Ea raised from 136.8 to 138.8 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 32.70
S298 (cal/mol*K) = -23.12
G298 (kcal/mol) = 39.59
! Template reaction: R_Addition_MultipleBond ! Flux pairs: O(T)(10), S(317); C2H2O(255), S(317); ! Estimated using template [R_R;O_atom_triplet] for rate rule [Od_R;O_atom_triplet] ! Euclidian distance = 1.0 ! family: R_Addition_MultipleBond ! Ea raised from 136.8 to 138.8 kJ/mol to match endothermicity of reaction. O(T)(10)+C2H2O(255)=S(317) 7.305632e+16 -2.064 33.171
806. O(T)(10) + C2H2O(255) ⇔ S(318) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.7+6.8+7.0+7.2
Arrhenius(A=(53.4257,'m^3/(mol*s)'), n=1.6025, Ea=(-5.753,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cd_R;O_atom_triplet] for rate rule [CO_O;O_atom_triplet] Euclidian distance = 1.0 family: R_Addition_MultipleBond""")
H298 (kcal/mol) = -6.05
S298 (cal/mol*K) = -19.82
G298 (kcal/mol) = -0.14
! Template reaction: R_Addition_MultipleBond ! Flux pairs: O(T)(10), S(318); C2H2O(255), S(318); ! Estimated using template [Cd_R;O_atom_triplet] for rate rule [CO_O;O_atom_triplet] ! Euclidian distance = 1.0 ! family: R_Addition_MultipleBond O(T)(10)+C2H2O(255)=S(318) 5.342568e+07 1.603 -1.375
807. CHO(34) + C2H2O(255) ⇔ CO(33) + C2H3O(252) CO_Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) -5.0+0.6+2.2+2.9
Arrhenius(A=(1.24e+23,'cm^3/(mol*s)'), n=-3.29, Ea=(126.445,'kJ/mol'), T0=(1,'K'), Tmin=(1140,'K'), Tmax=(1650,'K'), comment="""Estimated using template [O_sec_rad;HCO] for rate rule [O_rad/OneDe;HCO] Euclidian distance = 1.0 family: CO_Disproportionation""")
H298 (kcal/mol) = 30.22
S298 (cal/mol*K) = -15.55
G298 (kcal/mol) = 34.85
! Template reaction: CO_Disproportionation ! Flux pairs: CHO(34), CO(33); C2H2O(255), C2H3O(252); ! Estimated using template [O_sec_rad;HCO] for rate rule [O_rad/OneDe;HCO] ! Euclidian distance = 1.0 ! family: CO_Disproportionation CHO(34)+C2H2O(255)=CO(33)+C2H3O(252) 1.240000e+23 -3.290 30.221
808. CHO(34) + C2H2O(255) ⇔ CO(33) + C2H3O(288) CO_Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.9+6.9+7.3+7.4
Arrhenius(A=(9.033e+13,'cm^3/(mol*s)'), n=0, Ea=(19.4328,'kJ/mol'), T0=(1,'K'), comment="""From training reaction 6 used for Cd_pri_rad;HCO Exact match found for rate rule [Cd_pri_rad;HCO] Euclidian distance = 0 family: CO_Disproportionation Ea raised from 0.0 to 19.4 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 4.61
S298 (cal/mol*K) = -16.15
G298 (kcal/mol) = 9.42
! Template reaction: CO_Disproportionation ! Flux pairs: CHO(34), CO(33); C2H2O(255), C2H3O(288); ! From training reaction 6 used for Cd_pri_rad;HCO ! Exact match found for rate rule [Cd_pri_rad;HCO] ! Euclidian distance = 0 ! family: CO_Disproportionation ! Ea raised from 0.0 to 19.4 kJ/mol to match endothermicity of reaction. CHO(34)+C2H2O(255)=CO(33)+C2H3O(288) 9.033000e+13 0.000 4.645
809. CHO(34) + C2H2O(255) ⇔ CH2O(25) + C2HO(283) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.3+8.3+8.3+8.3
Arrhenius(A=(1.81e+14,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [CO_pri_rad;XH_s_Rrad] for rate rule [CO_pri_rad;Cdpri_Orad] Euclidian distance = 2.0 family: Disproportionation""")
H298 (kcal/mol) = -44.50
S298 (cal/mol*K) = -3.90
G298 (kcal/mol) = -43.34
! Template reaction: Disproportionation ! Flux pairs: C2H2O(255), C2HO(283); CHO(34), CH2O(25); ! Estimated using template [CO_pri_rad;XH_s_Rrad] for rate rule [CO_pri_rad;Cdpri_Orad] ! Euclidian distance = 2.0 ! family: Disproportionation CHO(34)+C2H2O(255)=CH2O(25)+C2HO(283) 1.810000e+14 0.000 0.000
810. CO(61) + C2H3O(287) ⇔ CHO(34) + C2H2O(255) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.3+7.5+7.7+7.9
Arrhenius(A=(660,'m^3/(mol*s)'), n=1.5, Ea=(-3.72376,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_1centerbirad;XH_s_Rbirad] for rate rule [CO_birad_triplet;CH_s_Rbirad] Euclidian distance = 1.4142135623730951 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -144.13
S298 (cal/mol*K) = -10.67
G298 (kcal/mol) = -140.95
! Template reaction: Disproportionation ! Flux pairs: CO(61), C2H2O(255); C2H3O(287), CHO(34); ! Estimated using template [Y_1centerbirad;XH_s_Rbirad] for rate rule [CO_birad_triplet;CH_s_Rbirad] ! Euclidian distance = 1.4142135623730951 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation CO(61)+C2H3O(287)=CHO(34)+C2H2O(255) 6.600000e+08 1.500 -0.890
811. CH2O(62) + C2HO(281) ⇔ CHO(34) + C2H2O(255) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+7.2+7.4+7.6
Arrhenius(A=(330,'m^3/(mol*s)'), n=1.5, Ea=(-3.72376,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Y_1centerbirad;XH_s_Rbirad] Euclidian distance = 0 family: Disproportionation""")
H298 (kcal/mol) = -105.65
S298 (cal/mol*K) = -2.71
G298 (kcal/mol) = -104.85
! Template reaction: Disproportionation ! Estimated using an average for rate rule [Y_1centerbirad;XH_s_Rbirad] ! Euclidian distance = 0 ! family: Disproportionation CH2O(62)+C2HO(281)=CHO(34)+C2H2O(255) 3.300000e+08 1.500 -0.890
812. CH2O(62) + C2HO(284) ⇔ CHO(34) + C2H2O(255) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.5+6.8+7.1+7.3
Arrhenius(A=(6.07668,'m^3/(mol*s)'), n=1.92811, Ea=(-4.76984,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Y_rad;XH_s_Rbirad] Euclidian distance = 0 family: Disproportionation""")
H298 (kcal/mol) = -89.76
S298 (cal/mol*K) = -9.53
G298 (kcal/mol) = -86.92
! Template reaction: Disproportionation ! Estimated using an average for rate rule [Y_rad;XH_s_Rbirad] ! Euclidian distance = 0 ! family: Disproportionation CH2O(62)+C2HO(284)=CHO(34)+C2H2O(255) 6.076685e+06 1.928 -1.140
813. CO(61) + C2H3O(252) ⇔ CHO(34) + C2H2O(255) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.5+5.8+6.4+6.7
Arrhenius(A=(1.7e+08,'cm^3/(mol*s)'), n=1.5, Ea=(17.2799,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [O/H/OneDeC;Y_1centerbirad] Euclidian distance = 0 family: H_Abstraction""")
H298 (kcal/mol) = -63.59
S298 (cal/mol*K) = -1.01
G298 (kcal/mol) = -63.29
! Template reaction: H_Abstraction ! Flux pairs: C2H3O(252), C2H2O(255); CO(61), CHO(34); ! Estimated using an average for rate rule [O/H/OneDeC;Y_1centerbirad] ! Euclidian distance = 0 ! family: H_Abstraction CO(61)+C2H3O(252)=CHO(34)+C2H2O(255) 1.700000e+08 1.500 4.130
814. CO(61) + C2H3O(288) ⇔ CHO(34) + C2H2O(255) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -6.1+0.5+2.9+4.1
Arrhenius(A=(7.56e+06,'cm^3/(mol*s)'), n=1.91, Ea=(116.399,'kJ/mol'), T0=(1,'K'), Tmin=(290,'K'), Tmax=(1510,'K'), comment="""Estimated using an average for rate rule [Cd/H2/NonDeC;Y_1centerbirad] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: H_Abstraction""")
H298 (kcal/mol) = -37.98
S298 (cal/mol*K) = -0.41
G298 (kcal/mol) = -37.86
! Template reaction: H_Abstraction ! Flux pairs: C2H3O(288), C2H2O(255); CO(61), CHO(34); ! Estimated using an average for rate rule [Cd/H2/NonDeC;Y_1centerbirad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: H_Abstraction CO(61)+C2H3O(288)=CHO(34)+C2H2O(255) 7.560000e+06 1.910 27.820
815. CH2O(25) + C2HO(281) ⇔ CHO(34) + C2H2O(255) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.9+5.3+5.4+5.5
Arrhenius(A=(50126.2,'m^3/(mol*s)'), n=0.285, Ea=(5.7739,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [CO_pri;Y_1centerbirad] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: H_Abstraction""")
H298 (kcal/mol) = -27.87
S298 (cal/mol*K) = 3.31
G298 (kcal/mol) = -28.86
! Template reaction: H_Abstraction ! Flux pairs: CH2O(25), CHO(34); C2HO(281), C2H2O(255); ! Estimated using an average for rate rule [CO_pri;Y_1centerbirad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: H_Abstraction CH2O(25)+C2HO(281)=CHO(34)+C2H2O(255) 5.012624e+10 0.285 1.380
816. CHO(34) + C2H2O(255) ⇔ S(240) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.0+6.1+6.1+6.2
Arrhenius(A=(106477,'m^3/(mol*s)'), n=0.348287, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.0108230153501, var=2.70964383578, Tref=1000.0, N=19, correlation='Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R Total Standard Deviation in ln(k): 3.32718707999 Exact match found for rate rule [Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R] Euclidian distance = 0 family: R_Recombination""")
H298 (kcal/mol) = -73.59
S298 (cal/mol*K) = -41.03
G298 (kcal/mol) = -61.36
! Template reaction: R_Recombination ! Flux pairs: C2H2O(255), S(240); CHO(34), S(240); ! BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R ! Total Standard Deviation in ln(k): 3.32718707999 ! Exact match found for rate rule [Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R] ! Euclidian distance = 0 ! family: R_Recombination CHO(34)+C2H2O(255)=S(240) 1.064770e+11 0.348 0.000
817. CHO(34) + C2H2O(255) ⇔ S(319) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.0+6.1+6.1+6.2
Arrhenius(A=(106477,'m^3/(mol*s)'), n=0.348287, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.0108230153501, var=2.70964383578, Tref=1000.0, N=19, correlation='Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R Total Standard Deviation in ln(k): 3.32718707999 Exact match found for rate rule [Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R] Euclidian distance = 0 family: R_Recombination""")
H298 (kcal/mol) = -97.95
S298 (cal/mol*K) = -42.64
G298 (kcal/mol) = -85.25
! Template reaction: R_Recombination ! Flux pairs: C2H2O(255), S(319); CHO(34), S(319); ! BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R ! Total Standard Deviation in ln(k): 3.32718707999 ! Exact match found for rate rule [Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R] ! Euclidian distance = 0 ! family: R_Recombination CHO(34)+C2H2O(255)=S(319) 1.064770e+11 0.348 0.000
818. CO(61) + C2H3O(289) ⇔ CHO(34) + C2H2O(255) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+7.0+7.0+7.0
Arrhenius(A=(1.04587e+07,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_1centerbirad;O_Csrad] for rate rule [CO_birad_triplet;O_Csrad] Euclidian distance = 1.0 family: Disproportionation""")
H298 (kcal/mol) = -133.66
S298 (cal/mol*K) = -10.69
G298 (kcal/mol) = -130.48
! Template reaction: Disproportionation ! Flux pairs: CO(61), C2H2O(255); C2H3O(289), CHO(34); ! Estimated using template [Y_1centerbirad;O_Csrad] for rate rule [CO_birad_triplet;O_Csrad] ! Euclidian distance = 1.0 ! family: Disproportionation CO(61)+C2H3O(289)=CHO(34)+C2H2O(255) 1.045868e+13 0.000 0.000
819. CH2O(25) + C2HO(284) ⇔ CHO(34) + C2H2O(255) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.5+4.8+6.0+6.8
Arrhenius(A=(7.78e-08,'cm^3/(mol*s)','*|/',1.58), n=6.1, Ea=(8.24248,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""From training reaction 361 used for CO_pri;Y_rad Exact match found for rate rule [CO_pri;Y_rad] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: H_Abstraction""")
H298 (kcal/mol) = -11.98
S298 (cal/mol*K) = -3.51
G298 (kcal/mol) = -10.94
! Template reaction: H_Abstraction ! Flux pairs: CH2O(25), CHO(34); C2HO(284), C2H2O(255); ! From training reaction 361 used for CO_pri;Y_rad ! Exact match found for rate rule [CO_pri;Y_rad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: H_Abstraction CH2O(25)+C2HO(284)=CHO(34)+C2H2O(255) 7.780000e-08 6.100 1.970
820. CHO(34) + C2H2O(255) ⇔ S(320) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -4.1+0.8+2.4+3.3
Arrhenius(A=(5.2e+11,'cm^3/(mol*s)'), n=0, Ea=(93.9308,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [R_R;CO_pri_rad] for rate rule [Od_R;CO_pri_rad] Euclidian distance = 1.0 family: R_Addition_MultipleBond""")
H298 (kcal/mol) = -5.90
S298 (cal/mol*K) = -34.11
G298 (kcal/mol) = 4.27
! Template reaction: R_Addition_MultipleBond ! Flux pairs: CHO(34), S(320); C2H2O(255), S(320); ! Estimated using template [R_R;CO_pri_rad] for rate rule [Od_R;CO_pri_rad] ! Euclidian distance = 1.0 ! family: R_Addition_MultipleBond CHO(34)+C2H2O(255)=S(320) 5.200000e+11 0.000 22.450
821. CHO(34) + C2H2O(255) ⇔ S(321) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -4.1+0.8+2.4+3.3
Arrhenius(A=(5.2e+11,'cm^3/(mol*s)'), n=0, Ea=(93.9308,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using an average for rate rule [CO_O;CO_pri_rad] Euclidian distance = 0 family: R_Addition_MultipleBond""")
H298 (kcal/mol) = 13.68
S298 (cal/mol*K) = -29.04
G298 (kcal/mol) = 22.34
! Template reaction: R_Addition_MultipleBond ! Flux pairs: CHO(34), S(321); C2H2O(255), S(321); ! Estimated using an average for rate rule [CO_O;CO_pri_rad] ! Euclidian distance = 0 ! family: R_Addition_MultipleBond CHO(34)+C2H2O(255)=S(321) 5.200000e+11 0.000 22.450
822. CHO3(63) + C2H2O(255) ⇔ CH2O3(65) + C2HO(283) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.6+6.9+7.2+7.4
Arrhenius(A=(4.15894,'m^3/(mol*s)'), n=2.0175, Ea=(-5.0208,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O_rad/NonDeO;XH_s_Rrad] for rate rule [O_rad/NonDeO;Cdpri_Orad] Euclidian distance = 2.0 family: Disproportionation""")
H298 (kcal/mol) = -54.38
S298 (cal/mol*K) = -2.76
G298 (kcal/mol) = -53.56
! Template reaction: Disproportionation ! Flux pairs: C2H2O(255), C2HO(283); CHO3(63), CH2O3(65); ! Estimated using template [O_rad/NonDeO;XH_s_Rrad] for rate rule [O_rad/NonDeO;Cdpri_Orad] ! Euclidian distance = 2.0 ! family: Disproportionation CHO3(63)+C2H2O(255)=CH2O3(65)+C2HO(283) 4.158935e+06 2.018 -1.200
823. CO3t2(74) + C2H3O(287) ⇔ CHO3(63) + C2H2O(255) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+7.1+7.4+7.6
Arrhenius(A=(12.1534,'m^3/(mol*s)'), n=1.92811, Ea=(-4.76984,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;XH_s_Rbirad] for rate rule [CO_rad/NonDe;CH_s_Rbirad] Euclidian distance = 3.1622776601683795 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -119.66
S298 (cal/mol*K) = -9.13
G298 (kcal/mol) = -116.94
! Template reaction: Disproportionation ! Flux pairs: CO3t2(74), C2H2O(255); C2H3O(287), CHO3(63); ! Estimated using template [Y_rad;XH_s_Rbirad] for rate rule [CO_rad/NonDe;CH_s_Rbirad] ! Euclidian distance = 3.1622776601683795 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation CO3t2(74)+C2H3O(287)=CHO3(63)+C2H2O(255) 1.215337e+07 1.928 -1.140
824. CH2O3(76) + C2HO(281) ⇔ CHO3(63) + C2H2O(255) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+7.0+7.0+7.0
Arrhenius(A=(1.04587e+07,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Y_1centerbirad;O_Csrad] Euclidian distance = 0 family: Disproportionation""")
H298 (kcal/mol) = -112.42
S298 (cal/mol*K) = -5.67
G298 (kcal/mol) = -110.73
! Template reaction: Disproportionation ! Estimated using an average for rate rule [Y_1centerbirad;O_Csrad] ! Euclidian distance = 0 ! family: Disproportionation CH2O3(76)+C2HO(281)=CHO3(63)+C2H2O(255) 1.045868e+13 0.000 0.000
825. CH2O3(76) + C2HO(284) ⇔ CHO3(63) + C2H2O(255) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.9+7.9+7.9+7.9
Arrhenius(A=(8.49e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), comment="""From training reaction 57 used for Y_rad;O_Csrad Exact match found for rate rule [Y_rad;O_Csrad] Euclidian distance = 0 family: Disproportionation""")
H298 (kcal/mol) = -96.53
S298 (cal/mol*K) = -12.49
G298 (kcal/mol) = -92.81
! Template reaction: Disproportionation ! From training reaction 57 used for Y_rad;O_Csrad ! Exact match found for rate rule [Y_rad;O_Csrad] ! Euclidian distance = 0 ! family: Disproportionation CH2O3(76)+C2HO(284)=CHO3(63)+C2H2O(255) 8.490000e+13 0.000 0.000
826. CH2O3(39) + C2HO(281) ⇔ CHO3(63) + C2H2O(255) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.6+6.6+6.6+6.6
Arrhenius(A=(3.62e+06,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_1centerbirad;C/H2/Nd_Rrad] for rate rule [Y_1centerbirad;C/H2/Nd_Orad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -121.03
S298 (cal/mol*K) = -2.26
G298 (kcal/mol) = -120.35
! Template reaction: Disproportionation ! Estimated using template [Y_1centerbirad;C/H2/Nd_Rrad] for rate rule [Y_1centerbirad;C/H2/Nd_Orad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation CH2O3(39)+C2HO(281)=CHO3(63)+C2H2O(255) 3.620000e+12 0.000 0.000
827. CH2O3(39) + C2HO(284) ⇔ CHO3(63) + C2H2O(255) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.5+6.6+6.6+6.6
Arrhenius(A=(857400,'m^3/(mol*s)'), n=0.199514, Ea=(-0.41901,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;C/H2/Nd_Rrad] for rate rule [Y_rad;C/H2/Nd_Orad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -105.14
S298 (cal/mol*K) = -9.08
G298 (kcal/mol) = -102.43
! Template reaction: Disproportionation ! Estimated using template [Y_rad;C/H2/Nd_Rrad] for rate rule [Y_rad;C/H2/Nd_Orad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation CH2O3(39)+C2HO(284)=CHO3(63)+C2H2O(255) 8.573997e+11 0.200 -0.100
828. CO3t2(74) + C2H3O(252) ⇔ CHO3(63) + C2H2O(255) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -15.3-4.8-1.0+1.1
Arrhenius(A=(1.58273e-10,'m^3/(mol*s)'), n=4.66333, Ea=(172.883,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O_sec;CO_rad/NonDe] for rate rule [O/H/OneDeC;CO_rad/NonDe] Euclidian distance = 2.0 family: H_Abstraction""")
H298 (kcal/mol) = -39.13
S298 (cal/mol*K) = 0.53
G298 (kcal/mol) = -39.29
! Template reaction: H_Abstraction ! Flux pairs: C2H3O(252), C2H2O(255); CO3t2(74), CHO3(63); ! Estimated using template [O_sec;CO_rad/NonDe] for rate rule [O/H/OneDeC;CO_rad/NonDe] ! Euclidian distance = 2.0 ! family: H_Abstraction CO3t2(74)+C2H3O(252)=CHO3(63)+C2H2O(255) 1.582731e-04 4.663 41.320
829. CO3t2(74) + C2H3O(288) ⇔ CHO3(63) + C2H2O(255) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -7.9-0.6+1.9+3.1
Arrhenius(A=(752.482,'m^3/(mol*s)'), n=1.12698, Ea=(131.979,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [X_H;CO_rad/NonDe] + [Cd/H2/NonDeC;Y_rad] for rate rule [Cd/H2/NonDeC;CO_rad/NonDe] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: H_Abstraction""")
H298 (kcal/mol) = -13.52
S298 (cal/mol*K) = 1.14
G298 (kcal/mol) = -13.86
! Template reaction: H_Abstraction ! Flux pairs: C2H3O(288), C2H2O(255); CO3t2(74), CHO3(63); ! Estimated using average of templates [X_H;CO_rad/NonDe] + [Cd/H2/NonDeC;Y_rad] for rate rule [Cd/H2/NonDeC;CO_rad/NonDe] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 2.0 ! family: H_Abstraction CO3t2(74)+C2H3O(288)=CHO3(63)+C2H2O(255) 7.524820e+08 1.127 31.544
830. CH2O3(65) + C2HO(281) ⇔ CHO3(63) + C2H2O(255) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.9+5.9+6.2+6.4
Arrhenius(A=(8.7e+12,'cm^3/(mol*s)'), n=0, Ea=(19.874,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [O/H/NonDeO;Y_1centerbirad] Euclidian distance = 0 family: H_Abstraction""")
H298 (kcal/mol) = -17.99
S298 (cal/mol*K) = 2.17
G298 (kcal/mol) = -18.64
! Template reaction: H_Abstraction ! Flux pairs: CH2O3(65), CHO3(63); C2HO(281), C2H2O(255); ! Estimated using an average for rate rule [O/H/NonDeO;Y_1centerbirad] ! Euclidian distance = 0 ! family: H_Abstraction CH2O3(65)+C2HO(281)=CHO3(63)+C2H2O(255) 8.700000e+12 0.000 4.750
831. CHO3(63) + C2H2O(255) ⇔ S(322) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.6+5.9+6.8+7.3
Arrhenius(A=(4000,'m^3/(mol*s)'), n=1.39, Ea=(35.8862,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Od_CO-NdH;YJ] for rate rule [Od_CO-NdH;CJ] Euclidian distance = 1.0 family: R_Addition_MultipleBond""")
H298 (kcal/mol) = -5.25
S298 (cal/mol*K) = -40.61
G298 (kcal/mol) = 6.85
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C2H2O(255), S(322); CHO3(63), S(322); ! Estimated using template [Od_CO-NdH;YJ] for rate rule [Od_CO-NdH;CJ] ! Euclidian distance = 1.0 ! family: R_Addition_MultipleBond CHO3(63)+C2H2O(255)=S(322) 4.000000e+09 1.390 8.577
832. CHO3(63) + C2H2O(255) ⇔ S(323) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -36.6-15.7-8.8-5.3
Arrhenius(A=(1.3e+11,'cm^3/(mol*s)'), n=0, Ea=(399.143,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [R_R;O_rad/OneDe] for rate rule [Od_CO-NdH;O_rad/OneDe] Euclidian distance = 3.0 family: R_Addition_MultipleBond""")
H298 (kcal/mol) = 95.40
S298 (cal/mol*K) = -29.87
G298 (kcal/mol) = 104.30
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C2H2O(255), S(323); CHO3(63), S(323); ! Estimated using template [R_R;O_rad/OneDe] for rate rule [Od_CO-NdH;O_rad/OneDe] ! Euclidian distance = 3.0 ! family: R_Addition_MultipleBond CHO3(63)+C2H2O(255)=S(323) 1.300000e+11 0.000 95.397
833. CHO3(63) + C2H2O(255) ⇔ S(324) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.4+2.0+3.3+3.9
Arrhenius(A=(6.87291,'m^3/(mol*s)'), n=1.39198, Ea=(57.1551,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [CO_O;CJ] + [CO-NdH_O;YJ] for rate rule [CO-NdH_O;CJ] Euclidian distance = 1.0 family: R_Addition_MultipleBond""")
H298 (kcal/mol) = -0.19
S298 (cal/mol*K) = -31.08
G298 (kcal/mol) = 9.07
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C2H2O(255), S(324); CHO3(63), S(324); ! Estimated using average of templates [CO_O;CJ] + [CO-NdH_O;YJ] for rate rule [CO-NdH_O;CJ] ! Euclidian distance = 1.0 ! family: R_Addition_MultipleBond CHO3(63)+C2H2O(255)=S(324) 6.872907e+06 1.392 13.660
834. CHO3(63) + C2H2O(255) ⇔ S(325) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -9.7-2.3+0.2+1.4
Arrhenius(A=(1.3e+11,'cm^3/(mol*s)'), n=0, Ea=(141.944,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [CO_O;O_rad/OneDe] for rate rule [CO-NdH_O;O_rad/OneDe] Euclidian distance = 1.0 family: R_Addition_MultipleBond Ea raised from 140.4 to 141.9 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 33.57
S298 (cal/mol*K) = -32.44
G298 (kcal/mol) = 43.24
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C2H2O(255), S(325); CHO3(63), S(325); ! Estimated using template [CO_O;O_rad/OneDe] for rate rule [CO-NdH_O;O_rad/OneDe] ! Euclidian distance = 1.0 ! family: R_Addition_MultipleBond ! Ea raised from 140.4 to 141.9 kJ/mol to match endothermicity of reaction. CHO3(63)+C2H2O(255)=S(325) 1.300000e+11 0.000 33.925
835. CHO3(63) + C2H2O(255) ⇔ S(326) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.7+5.9+6.0+6.1
Arrhenius(A=(101631,'m^3/(mol*s)'), n=0.35323, Ea=(2.52158,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.0148472730165, var=2.75207767881, Tref=1000.0, N=9, correlation='Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-4R!H-R',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-4R!H-R Total Standard Deviation in ln(k): 3.36303735057 Exact match found for rate rule [Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-4R!H-R] Euclidian distance = 0 family: R_Recombination""")
H298 (kcal/mol) = -7.96
S298 (cal/mol*K) = -34.73
G298 (kcal/mol) = 2.38
! Template reaction: R_Recombination ! Flux pairs: C2H2O(255), S(326); CHO3(63), S(326); ! BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-4R!H-R ! Total Standard Deviation in ln(k): 3.36303735057 ! Exact match found for rate rule [Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-4R!H-R] ! Euclidian distance = 0 ! family: R_Recombination CHO3(63)+C2H2O(255)=S(326) 1.016310e+11 0.353 0.603
836. CHO3(63) + C2H2O(255) ⇔ S(327) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.0+6.1+6.1+6.2
Arrhenius(A=(101631,'m^3/(mol*s)'), n=0.35323, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.0148472730165, var=2.75207767881, Tref=1000.0, N=9, correlation='Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-4R!H-R',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-4R!H-R Total Standard Deviation in ln(k): 3.36303735057 Exact match found for rate rule [Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-4R!H-R] Euclidian distance = 0 family: R_Recombination""")
H298 (kcal/mol) = -92.34
S298 (cal/mol*K) = -38.55
G298 (kcal/mol) = -80.85
! Template reaction: R_Recombination ! Flux pairs: C2H2O(255), S(327); CHO3(63), S(327); ! BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-4R!H-R ! Total Standard Deviation in ln(k): 3.36303735057 ! Exact match found for rate rule [Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-4R!H-R] ! Euclidian distance = 0 ! family: R_Recombination CHO3(63)+C2H2O(255)=S(327) 1.016310e+11 0.353 0.000
837. S(328) ⇔ CHO3(63) + C2H2O(255) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -106.95
S298 (cal/mol*K) = 23.77
G298 (kcal/mol) = -114.04
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(328), C2H2O(255); S(328), CHO3(63); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(328)=CHO3(63)+C2H2O(255) 5.000000e+12 0.000 0.000
838. S(329) ⇔ CHO3(63) + C2H2O(255) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -104.23
S298 (cal/mol*K) = 23.19
G298 (kcal/mol) = -111.14
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(329), C2H2O(255); S(329), CHO3(63); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(329)=CHO3(63)+C2H2O(255) 5.000000e+12 0.000 0.000
839. S(330) ⇔ CHO3(63) + C2H2O(255) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -103.37
S298 (cal/mol*K) = 23.92
G298 (kcal/mol) = -110.50
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(330), C2H2O(255); S(330), CHO3(63); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(330)=CHO3(63)+C2H2O(255) 5.000000e+12 0.000 0.000
840. S(331) ⇔ CHO3(63) + C2H2O(255) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -154.20
S298 (cal/mol*K) = 26.50
G298 (kcal/mol) = -162.10
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(331), C2H2O(255); S(331), CHO3(63); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(331)=CHO3(63)+C2H2O(255) 5.000000e+12 0.000 0.000
841. CHO3(63) + C2H2O(255) ⇔ S(332) 2+2_cycloaddition_CO
T/[K] 500100015002000
log10(k/[mole,m,s]) -38.5-16.9-9.5-5.6
Arrhenius(A=(2.319e-07,'m^3/(mol*s)'), n=3.416, Ea=(392.94,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [CO;mb_CO] for rate rule [CO_HNd;mb_CO] Euclidian distance = 1.0 family: 2+2_cycloaddition_CO Ea raised from 390.4 to 392.9 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 93.32
S298 (cal/mol*K) = -40.77
G298 (kcal/mol) = 105.47
! Template reaction: 2+2_cycloaddition_CO ! Flux pairs: C2H2O(255), S(332); CHO3(63), S(332); ! Estimated using template [CO;mb_CO] for rate rule [CO_HNd;mb_CO] ! Euclidian distance = 1.0 ! family: 2+2_cycloaddition_CO ! Ea raised from 390.4 to 392.9 kJ/mol to match endothermicity of reaction. CHO3(63)+C2H2O(255)=S(332) 2.319000e-01 3.416 93.915
842. CHO3(63) + C2H2O(255) ⇔ S(333) 2+2_cycloaddition_CO
T/[K] 500100015002000
log10(k/[mole,m,s]) -31.1-13.2-7.0-3.8
Arrhenius(A=(2.319e-07,'m^3/(mol*s)'), n=3.416, Ea=(322.616,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [CO;doublebond] for rate rule [CO_HNd;mb_OC] Euclidian distance = 1.4142135623730951 family: 2+2_cycloaddition_CO""")
H298 (kcal/mol) = 41.13
S298 (cal/mol*K) = -37.09
G298 (kcal/mol) = 52.18
! Template reaction: 2+2_cycloaddition_CO ! Flux pairs: C2H2O(255), S(333); CHO3(63), S(333); ! Estimated using template [CO;doublebond] for rate rule [CO_HNd;mb_OC] ! Euclidian distance = 1.4142135623730951 ! family: 2+2_cycloaddition_CO CHO3(63)+C2H2O(255)=S(333) 2.319000e-01 3.416 77.107
843. CO3t2(74) + C2H3O(289) ⇔ CHO3(63) + C2H2O(255) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.3+8.3+8.3+8.3
Arrhenius(A=(1.81e+14,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [CO_rad;O_Csrad] for rate rule [CO_rad/NonDe;O_Csrad] Euclidian distance = 2.0 family: Disproportionation""")
H298 (kcal/mol) = -109.20
S298 (cal/mol*K) = -9.14
G298 (kcal/mol) = -106.48
! Template reaction: Disproportionation ! Flux pairs: CO3t2(74), C2H2O(255); C2H3O(289), CHO3(63); ! Estimated using template [CO_rad;O_Csrad] for rate rule [CO_rad/NonDe;O_Csrad] ! Euclidian distance = 2.0 ! family: Disproportionation CO3t2(74)+C2H3O(289)=CHO3(63)+C2H2O(255) 1.810000e+14 0.000 0.000
844. CH2O3(65) + C2HO(284) ⇔ CHO3(63) + C2H2O(255) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.4+2.1+3.5+4.4
Arrhenius(A=(1.78084e-06,'m^3/(mol*s)'), n=3.43513, Ea=(47.0912,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [O/H/NonDeO;Y_rad] Euclidian distance = 0 family: H_Abstraction""")
H298 (kcal/mol) = -2.10
S298 (cal/mol*K) = -4.65
G298 (kcal/mol) = -0.72
! Template reaction: H_Abstraction ! Flux pairs: CH2O3(65), CHO3(63); C2HO(284), C2H2O(255); ! Estimated using an average for rate rule [O/H/NonDeO;Y_rad] ! Euclidian distance = 0 ! family: H_Abstraction CH2O3(65)+C2HO(284)=CHO3(63)+C2H2O(255) 1.780845e+00 3.435 11.255
845. CHO3(63) + C2H2O(255) ⇔ S(334) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -19.1-6.8-2.5-0.2
Arrhenius(A=(3.59907e-05,'m^3/(mol*s)'), n=2.99445, Ea=(217.712,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R_R;OJ-O2s] for rate rule [Od_R;OJ-O2s] Euclidian distance = 1.0 family: R_Addition_MultipleBond Ea raised from 213.8 to 217.7 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 51.10
S298 (cal/mol*K) = -31.34
G298 (kcal/mol) = 60.44
! Template reaction: R_Addition_MultipleBond ! Flux pairs: CHO3(63), S(334); C2H2O(255), S(334); ! Estimated using template [R_R;OJ-O2s] for rate rule [Od_R;OJ-O2s] ! Euclidian distance = 1.0 ! family: R_Addition_MultipleBond ! Ea raised from 213.8 to 217.7 kJ/mol to match endothermicity of reaction. CHO3(63)+C2H2O(255)=S(334) 3.599070e+01 2.994 52.034
846. CHO3(63) + C2H2O(255) ⇔ S(335) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -7.9-1.9+0.4+1.7
Arrhenius(A=(4.245e-08,'m^3/(mol*s)'), n=3.486, Ea=(94.7258,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [CO_O;OJ-O2s] Euclidian distance = 0 family: R_Addition_MultipleBond""")
H298 (kcal/mol) = 3.92
S298 (cal/mol*K) = -30.33
G298 (kcal/mol) = 12.96
! Template reaction: R_Addition_MultipleBond ! Flux pairs: CHO3(63), S(335); C2H2O(255), S(335); ! Estimated using an average for rate rule [CO_O;OJ-O2s] ! Euclidian distance = 0 ! family: R_Addition_MultipleBond CHO3(63)+C2H2O(255)=S(335) 4.245000e-02 3.486 22.640
847. CO2(114) + C2H2O(255) ⇔ S(336) 1,3_Insertion_CO2
T/[K] 500100015002000
log10(k/[mole,m,s]) -37.0-15.1-7.6-3.7
Arrhenius(A=(0.0386668,'m^3/(mol*s)'), n=2.49917, Ea=(405.325,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [CO2;R_H] + [CO2_Od;RR'] for rate rule [CO2_Od;R_H] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: 1,3_Insertion_CO2""")
H298 (kcal/mol) = 20.21
S298 (cal/mol*K) = -22.74
G298 (kcal/mol) = 26.98
! Template reaction: 1,3_Insertion_CO2 ! Flux pairs: C2H2O(255), S(336); CO2(114), S(336); ! Estimated using average of templates [CO2;R_H] + [CO2_Od;RR'] for rate rule [CO2_Od;R_H] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: 1,3_Insertion_CO2 CO2(114)+C2H2O(255)=S(336) 3.866680e+04 2.499 96.875
848. CO2(114) + C2H2O(255) ⇔ S(337) 1,3_Insertion_CO2
T/[K] 500100015002000
log10(k/[mole,m,s]) -27.1-9.9-4.1-1.1
Arrhenius(A=(10.2406,'m^3/(mol*s)'), n=1.86833, Ea=(316.938,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [CO2_Cdd;R_H] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: 1,3_Insertion_CO2""")
H298 (kcal/mol) = 19.44
S298 (cal/mol*K) = -28.92
G298 (kcal/mol) = 28.06
! Template reaction: 1,3_Insertion_CO2 ! Flux pairs: C2H2O(255), S(337); CO2(114), S(337); ! Estimated using an average for rate rule [CO2_Cdd;R_H] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: 1,3_Insertion_CO2 CO2(114)+C2H2O(255)=S(337) 1.024056e+07 1.868 75.750
849. CHO2(133) + C2HO(281) ⇔ CO2(114) + C2H2O(255) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+6.9+7.0+7.1
Arrhenius(A=(163881,'m^3/(mol*s)'), n=0.5625, Ea=(-0.56484,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_1centerbirad;O_Rrad] for rate rule [Y_1centerbirad;O_COrad] Euclidian distance = 1.0 family: Disproportionation""")
H298 (kcal/mol) = -116.81
S298 (cal/mol*K) = -7.35
G298 (kcal/mol) = -114.62
! Template reaction: Disproportionation ! Flux pairs: C2HO(281), C2H2O(255); CHO2(133), CO2(114); ! Estimated using template [Y_1centerbirad;O_Rrad] for rate rule [Y_1centerbirad;O_COrad] ! Euclidian distance = 1.0 ! family: Disproportionation CHO2(133)+C2HO(281)=CO2(114)+C2H2O(255) 1.638813e+11 0.562 -0.135
850. CHO2(133) + C2HO(284) ⇔ CO2(114) + C2H2O(255) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.7+7.0+7.1+7.2
Arrhenius(A=(21579.2,'m^3/(mol*s)'), n=0.872005, Ea=(-0.430616,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;O_Rrad] for rate rule [Y_rad;O_COrad] Euclidian distance = 1.0 family: Disproportionation""")
H298 (kcal/mol) = -100.92
S298 (cal/mol*K) = -14.17
G298 (kcal/mol) = -96.70
! Template reaction: Disproportionation ! Estimated using template [Y_rad;O_Rrad] for rate rule [Y_rad;O_COrad] ! Euclidian distance = 1.0 ! family: Disproportionation CHO2(133)+C2HO(284)=CO2(114)+C2H2O(255) 2.157921e+10 0.872 -0.103
851. CHO2(70) + C2HO(281) ⇔ CO2(114) + C2H2O(255) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+6.9+7.0+7.1
Arrhenius(A=(69256.1,'m^3/(mol*s)'), n=0.677083, Ea=(-0.978591,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_1centerbirad;XH_s_Rrad] for rate rule [Y_1centerbirad;COpri_Orad] Euclidian distance = 2.0 family: Disproportionation""")
H298 (kcal/mol) = -120.06
S298 (cal/mol*K) = -5.98
G298 (kcal/mol) = -118.28
! Template reaction: Disproportionation ! Estimated using template [Y_1centerbirad;XH_s_Rrad] for rate rule [Y_1centerbirad;COpri_Orad] ! Euclidian distance = 2.0 ! family: Disproportionation CHO2(70)+C2HO(281)=CO2(114)+C2H2O(255) 6.925605e+10 0.677 -0.234
852. CHO2(70) + C2HO(284) ⇔ CO2(114) + C2H2O(255) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.2+6.4+6.6+6.7
Arrhenius(A=(66100.3,'m^3/(mol*s)'), n=0.573402, Ea=(1.80715,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;XH_s_Rrad] for rate rule [Y_rad;COpri_Orad] Euclidian distance = 2.0 family: Disproportionation""")
H298 (kcal/mol) = -104.17
S298 (cal/mol*K) = -12.80
G298 (kcal/mol) = -100.36
! Template reaction: Disproportionation ! Estimated using template [Y_rad;XH_s_Rrad] for rate rule [Y_rad;COpri_Orad] ! Euclidian distance = 2.0 ! family: Disproportionation CHO2(70)+C2HO(284)=CO2(114)+C2H2O(255) 6.610032e+10 0.573 0.432
853. CO2(114) + C2H2O(255) ⇔ S(338) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.7+5.9+6.7+7.3
Arrhenius(A=(23.3993,'m^3/(mol*s)'), n=2.021, Ea=(29.883,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Od_R;YJ] for rate rule [Od_Cdd-O2d;CJ] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond""")
H298 (kcal/mol) = 3.19
S298 (cal/mol*K) = -36.08
G298 (kcal/mol) = 13.94
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C2H2O(255), S(338); CO2(114), S(338); ! Estimated using template [Od_R;YJ] for rate rule [Od_Cdd-O2d;CJ] ! Euclidian distance = 2.23606797749979 ! Multiplied by reaction path degeneracy 2.0 ! family: R_Addition_MultipleBond CO2(114)+C2H2O(255)=S(338) 2.339932e+07 2.021 7.142
854. CO2(114) + C2H2O(255) ⇔ S(339) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -30.1-12.4-6.4-3.5
Arrhenius(A=(2.6e+11,'cm^3/(mol*s)'), n=0, Ea=(340.126,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [R_R;O_rad/OneDe] for rate rule [Od_Cdd-O2d;O_rad/OneDe] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond Ea raised from 336.6 to 340.1 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 80.45
S298 (cal/mol*K) = -29.43
G298 (kcal/mol) = 89.22
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C2H2O(255), S(339); CO2(114), S(339); ! Estimated using template [R_R;O_rad/OneDe] for rate rule [Od_Cdd-O2d;O_rad/OneDe] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 2.0 ! family: R_Addition_MultipleBond ! Ea raised from 336.6 to 340.1 kJ/mol to match endothermicity of reaction. CO2(114)+C2H2O(255)=S(339) 2.600000e+11 0.000 81.292
855. CO2(114) + C2H2O(255) ⇔ S(340) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.2+3.1+4.4+5.0
Arrhenius(A=(8.04,'m^3/(mol*s)'), n=1.68, Ea=(54.1828,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cdd_Od;CJ] for rate rule [CO2;CJ] Euclidian distance = 1.0 family: R_Addition_MultipleBond""")
H298 (kcal/mol) = 3.33
S298 (cal/mol*K) = -31.38
G298 (kcal/mol) = 12.68
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C2H2O(255), S(340); CO2(114), S(340); ! Estimated using template [Cdd_Od;CJ] for rate rule [CO2;CJ] ! Euclidian distance = 1.0 ! family: R_Addition_MultipleBond CO2(114)+C2H2O(255)=S(340) 8.040000e+06 1.680 12.950
856. CO2(114) + C2H2O(255) ⇔ S(341) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -9.6-2.2+0.2+1.4
Arrhenius(A=(1.3e+11,'cm^3/(mol*s)'), n=0, Ea=(140.433,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [Cd_R;O_rad/OneDe] for rate rule [CO2;O_rad/OneDe] Euclidian distance = 2.0 family: R_Addition_MultipleBond Ea raised from 137.2 to 140.4 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 32.79
S298 (cal/mol*K) = -32.67
G298 (kcal/mol) = 42.53
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C2H2O(255), S(341); CO2(114), S(341); ! Estimated using template [Cd_R;O_rad/OneDe] for rate rule [CO2;O_rad/OneDe] ! Euclidian distance = 2.0 ! family: R_Addition_MultipleBond ! Ea raised from 137.2 to 140.4 kJ/mol to match endothermicity of reaction. CO2(114)+C2H2O(255)=S(341) 1.300000e+11 0.000 33.564
857. S(342) ⇔ CO2(114) + C2H2O(255) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -108.83
S298 (cal/mol*K) = 21.33
G298 (kcal/mol) = -115.19
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(342), C2H2O(255); S(342), CO2(114); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(342)=CO2(114)+C2H2O(255) 5.000000e+12 0.000 0.000
858. S(343) ⇔ CO2(114) + C2H2O(255) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -100.32
S298 (cal/mol*K) = 25.74
G298 (kcal/mol) = -107.99
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(343), C2H2O(255); S(343), CO2(114); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(343)=CO2(114)+C2H2O(255) 5.000000e+12 0.000 0.000
859. S(344) ⇔ CO2(114) + C2H2O(255) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -105.38
S298 (cal/mol*K) = 22.36
G298 (kcal/mol) = -112.04
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(344), C2H2O(255); S(344), CO2(114); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(344)=CO2(114)+C2H2O(255) 5.000000e+12 0.000 0.000
860. S(345) ⇔ CO2(114) + C2H2O(255) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -139.26
S298 (cal/mol*K) = 26.06
G298 (kcal/mol) = -147.02
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(345), C2H2O(255); S(345), CO2(114); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(345)=CO2(114)+C2H2O(255) 5.000000e+12 0.000 0.000
861. C2H3(183) + C2H3O(287) ⇔ C2H2O(255) + C2H4(166) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+7.1+7.4+7.6
Arrhenius(A=(12.1534,'m^3/(mol*s)'), n=1.92811, Ea=(-4.76984,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;XH_s_Rbirad] for rate rule [Cd_pri_rad;CH_s_Rbirad] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -106.15
S298 (cal/mol*K) = -13.02
G298 (kcal/mol) = -102.27
! Template reaction: Disproportionation ! Flux pairs: C2H3(183), C2H2O(255); C2H3O(287), C2H4(166); ! Estimated using template [Y_rad;XH_s_Rbirad] for rate rule [Cd_pri_rad;CH_s_Rbirad] ! Euclidian distance = 2.23606797749979 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation C2H3(183)+C2H3O(287)=C2H2O(255)+C2H4(166) 1.215337e+07 1.928 -1.140
862. C2HO(281) + C2H5(58) ⇔ C2H2O(255) + C2H4(166) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.0+8.0+8.0+8.0
Arrhenius(A=(9.03e+13,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using an average for rate rule [Y_1centerbirad;Cmethyl_Csrad] Euclidian distance = 0 Multiplied by reaction path degeneracy 3.0 family: Disproportionation""")
H298 (kcal/mol) = -80.30
S298 (cal/mol*K) = -5.46
G298 (kcal/mol) = -78.67
! Template reaction: Disproportionation ! Estimated using an average for rate rule [Y_1centerbirad;Cmethyl_Csrad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 3.0 ! family: Disproportionation C2HO(281)+C2H5(58)=C2H2O(255)+C2H4(166) 9.030000e+13 0.000 0.000
863. C2HO(284) + C2H5(58) ⇔ C2H2O(255) + C2H4(166) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+6.8+6.7+6.6
Arrhenius(A=(6.57e+14,'cm^3/(mol*s)','*|/',1.1), n=-0.68, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 5 used for Y_rad;Cmethyl_Csrad Exact match found for rate rule [Y_rad;Cmethyl_Csrad] Euclidian distance = 0 Multiplied by reaction path degeneracy 3.0 family: Disproportionation""")
H298 (kcal/mol) = -64.41
S298 (cal/mol*K) = -12.28
G298 (kcal/mol) = -60.75
! Template reaction: Disproportionation ! From training reaction 5 used for Y_rad;Cmethyl_Csrad ! Exact match found for rate rule [Y_rad;Cmethyl_Csrad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 3.0 ! family: Disproportionation C2HO(284)+C2H5(58)=C2H2O(255)+C2H4(166) 6.570000e+14 -0.680 0.000
864. C2H3(183) + C2H3O(252) ⇔ C2H2O(255) + C2H4(166) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.6+4.6+5.1+5.5
Arrhenius(A=(3.79473e-06,'m^3/(mol*s)'), n=3.31, Ea=(-1.12965,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O_sec;Cd_Cd\H2_pri_rad] for rate rule [O/H/OneDeC;Cd_Cd\H2_pri_rad] Euclidian distance = 2.0 family: H_Abstraction""")
H298 (kcal/mol) = -25.61
S298 (cal/mol*K) = -3.36
G298 (kcal/mol) = -24.61
! Template reaction: H_Abstraction ! Flux pairs: C2H3O(252), C2H2O(255); C2H3(183), C2H4(166); ! Estimated using template [O_sec;Cd_Cd\H2_pri_rad] for rate rule [O/H/OneDeC;Cd_Cd\H2_pri_rad] ! Euclidian distance = 2.0 ! family: H_Abstraction C2H3(183)+C2H3O(252)=C2H2O(255)+C2H4(166) 3.794733e+00 3.310 -0.270
865. C2H3(183) + C2H3O(288) ⇔ C2H2O(255) + C2H4(166) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.7+3.6+4.9+5.7
Arrhenius(A=(0.0006874,'cm^3/(mol*s)'), n=4.732, Ea=(27.5265,'kJ/mol'), T0=(1,'K'), comment="""From training reaction 177 used for Cd/H2/NonDeC;Cd_Cd\H2_pri_rad Exact match found for rate rule [Cd/H2/NonDeC;Cd_Cd\H2_pri_rad] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: H_Abstraction""")
H298 (kcal/mol) = -0.00
S298 (cal/mol*K) = -2.75
G298 (kcal/mol) = 0.82
! Template reaction: H_Abstraction ! Flux pairs: C2H3O(288), C2H2O(255); C2H3(183), C2H4(166); ! From training reaction 177 used for Cd/H2/NonDeC;Cd_Cd\H2_pri_rad ! Exact match found for rate rule [Cd/H2/NonDeC;Cd_Cd\H2_pri_rad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: H_Abstraction C2H3(183)+C2H3O(288)=C2H2O(255)+C2H4(166) 6.874000e-04 4.732 6.579
866. C2H2O(255) + C2H4(166) ⇔ C4H6O(346) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.0+3.8+4.7+5.2
Arrhenius(A=(0.00310793,'m^3/(mol*s)'), n=2.49201, Ea=(21.4614,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Cds-HH_Cds-HH;CJ] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond""")
H298 (kcal/mol) = -35.25
S298 (cal/mol*K) = -32.05
G298 (kcal/mol) = -25.70
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C2H2O(255), C4H6O(346); C2H4(166), C4H6O(346); ! Estimated using an average for rate rule [Cds-HH_Cds-HH;CJ] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: R_Addition_MultipleBond C2H2O(255)+C2H4(166)=C4H6O(346) 3.107927e+03 2.492 5.129
867. C2H2O(255) + C2H4(166) ⇔ C4H6O(347) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.2+2.8+4.0+4.6
Arrhenius(A=(3.77359,'m^3/(mol*s)'), n=1.61, Ea=(49.3712,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cds-HH_Cds-HH;OJ_sec] for rate rule [Cds-HH_Cds-HH;O_rad/OneDe] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond""")
H298 (kcal/mol) = 1.61
S298 (cal/mol*K) = -34.65
G298 (kcal/mol) = 11.94
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C2H2O(255), C4H6O(347); C2H4(166), C4H6O(347); ! Estimated using template [Cds-HH_Cds-HH;OJ_sec] for rate rule [Cds-HH_Cds-HH;O_rad/OneDe] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: R_Addition_MultipleBond C2H2O(255)+C2H4(166)=C4H6O(347) 3.773592e+06 1.610 11.800
868. C4H6O(348) ⇔ C2H2O(255) + C2H4(166) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -71.72
S298 (cal/mol*K) = 25.12
G298 (kcal/mol) = -79.21
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C4H6O(348), C2H2O(255); C4H6O(348), C2H4(166); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission C4H6O(348)=C2H2O(255)+C2H4(166) 5.000000e+12 0.000 0.000
869. C4H6O(349) ⇔ C2H2O(255) + C2H4(166) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -72.27
S298 (cal/mol*K) = 25.40
G298 (kcal/mol) = -79.84
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C4H6O(349), C2H2O(255); C4H6O(349), C2H4(166); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission C4H6O(349)=C2H2O(255)+C2H4(166) 5.000000e+12 0.000 0.000
870. C2H2O(255) + C2H4(166) ⇔ C4H6O(350) 2+2_cycloaddition_Cd
T/[K] 500100015002000
log10(k/[mole,m,s]) -19.0-6.3-1.9+0.4
Arrhenius(A=(2.1121e+06,'cm^3/(mol*s)'), n=1.86, Ea=(232.9,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [db;doublebond] for rate rule [db_2H_2H;mb_CO] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 2.0 family: 2+2_cycloaddition_Cd""")
H298 (kcal/mol) = 10.85
S298 (cal/mol*K) = -39.70
G298 (kcal/mol) = 22.68
! Template reaction: 2+2_cycloaddition_Cd ! Flux pairs: C2H2O(255), C4H6O(350); C2H4(166), C4H6O(350); ! Estimated using template [db;doublebond] for rate rule [db_2H_2H;mb_CO] ! Euclidian distance = 2.23606797749979 ! Multiplied by reaction path degeneracy 2.0 ! family: 2+2_cycloaddition_Cd C2H2O(255)+C2H4(166)=C4H6O(350) 2.112100e+06 1.860 55.664 DUPLICATE
871. C2H2O(255) + C2H4(166) ⇔ C4H6O(350) 2+2_cycloaddition_Cd
T/[K] 500100015002000
log10(k/[mole,m,s]) -19.3-6.6-2.2+0.1
Arrhenius(A=(1.05605e+06,'cm^3/(mol*s)'), n=1.86, Ea=(232.9,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [db;doublebond] for rate rule [db_2H_2H;mb_OC] Euclidian distance = 2.23606797749979 family: 2+2_cycloaddition_Cd""")
H298 (kcal/mol) = 10.85
S298 (cal/mol*K) = -39.70
G298 (kcal/mol) = 22.68
! Template reaction: 2+2_cycloaddition_Cd ! Flux pairs: C2H2O(255), C4H6O(350); C2H4(166), C4H6O(350); ! Estimated using template [db;doublebond] for rate rule [db_2H_2H;mb_OC] ! Euclidian distance = 2.23606797749979 ! family: 2+2_cycloaddition_Cd C2H2O(255)+C2H4(166)=C4H6O(350) 1.056050e+06 1.860 55.664 DUPLICATE
872. C2H3(183) + C2H3O(289) ⇔ C2H2O(255) + C2H4(166) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.5+7.5+7.5+7.5
Arrhenius(A=(3.01e+13,'cm^3/(mol*s)','*|/',2.5), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 63 used for Cd_pri_rad;O_Csrad Exact match found for rate rule [Cd_pri_rad;O_Csrad] Euclidian distance = 0 family: Disproportionation""")
H298 (kcal/mol) = -95.68
S298 (cal/mol*K) = -13.03
G298 (kcal/mol) = -91.80
! Template reaction: Disproportionation ! Flux pairs: C2H3(183), C2H2O(255); C2H3O(289), C2H4(166); ! From training reaction 63 used for Cd_pri_rad;O_Csrad ! Exact match found for rate rule [Cd_pri_rad;O_Csrad] ! Euclidian distance = 0 ! family: Disproportionation C2H3(183)+C2H3O(289)=C2H2O(255)+C2H4(166) 3.010000e+13 0.000 0.000
873. C2H2O(255) + C2H3(183) ⇔ C2HO(283) + C2H4(166) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.8+5.1+5.5+5.7
Arrhenius(A=(2.41e+12,'cm^3/(mol*s)','*|/',3), n=0, Ea=(25.104,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [Cd_pri_rad;Cdpri_Rrad] for rate rule [Cd_pri_rad;Cdpri_Orad] Euclidian distance = 1.0 family: Disproportionation""")
H298 (kcal/mol) = -67.25
S298 (cal/mol*K) = -6.68
G298 (kcal/mol) = -65.26
! Template reaction: Disproportionation ! Flux pairs: C2H2O(255), C2HO(283); C2H3(183), C2H4(166); ! Estimated using template [Cd_pri_rad;Cdpri_Rrad] for rate rule [Cd_pri_rad;Cdpri_Orad] ! Euclidian distance = 1.0 ! family: Disproportionation C2H2O(255)+C2H3(183)=C2HO(283)+C2H4(166) 2.410000e+12 0.000 6.000
874. C2H2O(255) + C2H3(183) ⇔ C#C(234) + C2H3O(252) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.9+7.2+7.5
Arrhenius(A=(0.028,'m^3/(mol*s)'), n=2.69, Ea=(-6.73624,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O_sec_rad;Cds/H2_d_Rrad] for rate rule [O_rad/OneDe;Cds/H2_d_Crad] Euclidian distance = 1.4142135623730951 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -51.24
S298 (cal/mol*K) = -9.38
G298 (kcal/mol) = -48.45
! Template reaction: Disproportionation ! Flux pairs: C2H3(183), C#C(234); C2H2O(255), C2H3O(252); ! Estimated using template [O_sec_rad;Cds/H2_d_Rrad] for rate rule [O_rad/OneDe;Cds/H2_d_Crad] ! Euclidian distance = 1.4142135623730951 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation C2H2O(255)+C2H3(183)=C#C(234)+C2H3O(252) 2.800000e+04 2.690 -1.610
875. C2H2O(255) + C2H3(183) ⇔ C#C(234) + C2H3O(288) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.5+6.8+7.0+7.2
Arrhenius(A=(8.20464,'m^3/(mol*s)'), n=1.87713, Ea=(-4.66621,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;Cds/H2_d_Rrad] for rate rule [Cd_pri_rad;Cds/H2_d_Crad] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -76.85
S298 (cal/mol*K) = -9.98
G298 (kcal/mol) = -73.88
! Template reaction: Disproportionation ! Flux pairs: C2H3(183), C#C(234); C2H2O(255), C2H3O(288); ! Estimated using template [Y_rad;Cds/H2_d_Rrad] for rate rule [Cd_pri_rad;Cds/H2_d_Crad] ! Euclidian distance = 2.23606797749979 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation C2H2O(255)+C2H3(183)=C#C(234)+C2H3O(288) 8.204641e+06 1.877 -1.115
876. C2H2(233) + C2H3O(287) ⇔ C2H2O(255) + C2H3(183) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.3+7.5+7.7+7.9
Arrhenius(A=(660,'m^3/(mol*s)'), n=1.5, Ea=(-3.72376,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_1centerbirad;XH_s_Rbirad] for rate rule [Y_1centerbirad;CH_s_Rbirad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -121.38
S298 (cal/mol*K) = -7.90
G298 (kcal/mol) = -119.03
! Template reaction: Disproportionation ! Flux pairs: C2H2(233), C2H2O(255); C2H3O(287), C2H3(183); ! Estimated using template [Y_1centerbirad;XH_s_Rbirad] for rate rule [Y_1centerbirad;CH_s_Rbirad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation C2H2(233)+C2H3O(287)=C2H2O(255)+C2H3(183) 6.600000e+08 1.500 -0.890
877. C2H2(235) + C2H3O(287) ⇔ C2H2O(255) + C2H3(183) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+7.4+7.7+7.9
Arrhenius(A=(24.3067,'m^3/(mol*s)'), n=1.92811, Ea=(-4.76984,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;XH_s_Rbirad] for rate rule [Y_rad;CH_s_Rbirad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 4.0 family: Disproportionation""")
H298 (kcal/mol) = -106.15
S298 (cal/mol*K) = -8.89
G298 (kcal/mol) = -103.50
! Template reaction: Disproportionation ! Estimated using template [Y_rad;XH_s_Rbirad] for rate rule [Y_rad;CH_s_Rbirad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 4.0 ! family: Disproportionation C2H2(235)+C2H3O(287)=C2H2O(255)+C2H3(183) 2.430674e+07 1.928 -1.140
878. C2HO(281) + C2H4(165) ⇔ C2H2O(255) + C2H3(183) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.4+7.7+7.9+8.0
Arrhenius(A=(990,'m^3/(mol*s)'), n=1.5, Ea=(-3.72376,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_1centerbirad;XH_s_Rbirad] for rate rule [Y_1centerbirad;CH_s_Rbirad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 3.0 family: Disproportionation""")
H298 (kcal/mol) = -79.30
S298 (cal/mol*K) = -0.08
G298 (kcal/mol) = -79.27
! Template reaction: Disproportionation ! Estimated using template [Y_1centerbirad;XH_s_Rbirad] for rate rule [Y_1centerbirad;CH_s_Rbirad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 3.0 ! family: Disproportionation C2HO(281)+C2H4(165)=C2H2O(255)+C2H3(183) 9.900000e+08 1.500 -0.890
879. C2HO(284) + C2H4(165) ⇔ C2H2O(255) + C2H3(183) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+7.3+7.6+7.8
Arrhenius(A=(18.2301,'m^3/(mol*s)'), n=1.92811, Ea=(-4.76984,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;XH_s_Rbirad] for rate rule [Y_rad;CH_s_Rbirad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 3.0 family: Disproportionation""")
H298 (kcal/mol) = -63.41
S298 (cal/mol*K) = -6.90
G298 (kcal/mol) = -61.35
! Template reaction: Disproportionation ! Estimated using template [Y_rad;XH_s_Rbirad] for rate rule [Y_rad;CH_s_Rbirad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 3.0 ! family: Disproportionation C2HO(284)+C2H4(165)=C2H2O(255)+C2H3(183) 1.823005e+07 1.928 -1.140
880. C2H2(233) + C2H3O(252) ⇔ C2H2O(255) + C2H3(183) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.5+5.8+6.4+6.7
Arrhenius(A=(1.7e+08,'cm^3/(mol*s)'), n=1.5, Ea=(17.2799,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [O/H/OneDeC;Y_1centerbirad] Euclidian distance = 0 family: H_Abstraction""")
H298 (kcal/mol) = -40.84
S298 (cal/mol*K) = 1.77
G298 (kcal/mol) = -41.37
! Template reaction: H_Abstraction ! Flux pairs: C2H3O(252), C2H2O(255); C2H2(233), C2H3(183); ! Estimated using an average for rate rule [O/H/OneDeC;Y_1centerbirad] ! Euclidian distance = 0 ! family: H_Abstraction C2H2(233)+C2H3O(252)=C2H2O(255)+C2H3(183) 1.700000e+08 1.500 4.130
881. C2H2(233) + C2H3O(288) ⇔ C2H2O(255) + C2H3(183) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -6.1+0.5+2.9+4.1
Arrhenius(A=(7.56e+06,'cm^3/(mol*s)'), n=1.91, Ea=(116.399,'kJ/mol'), T0=(1,'K'), Tmin=(290,'K'), Tmax=(1510,'K'), comment="""Estimated using an average for rate rule [Cd/H2/NonDeC;Y_1centerbirad] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: H_Abstraction""")
H298 (kcal/mol) = -15.23
S298 (cal/mol*K) = 2.37
G298 (kcal/mol) = -15.94
! Template reaction: H_Abstraction ! Flux pairs: C2H3O(288), C2H2O(255); C2H2(233), C2H3(183); ! Estimated using an average for rate rule [Cd/H2/NonDeC;Y_1centerbirad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: H_Abstraction C2H2(233)+C2H3O(288)=C2H2O(255)+C2H3(183) 7.560000e+06 1.910 27.820
882. C2HO(281) + C2H4(166) ⇔ C2H2O(255) + C2H3(183) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -5.8+0.8+3.2+4.4
Arrhenius(A=(1.512e+07,'cm^3/(mol*s)'), n=1.91, Ea=(116.399,'kJ/mol'), T0=(1,'K'), Tmin=(290,'K'), Tmax=(1510,'K'), comment="""Estimated using an average for rate rule [Cd/H2/NonDeC;Y_1centerbirad] Euclidian distance = 0 Multiplied by reaction path degeneracy 4.0 family: H_Abstraction""")
H298 (kcal/mol) = -5.12
S298 (cal/mol*K) = 6.09
G298 (kcal/mol) = -6.94
! Template reaction: H_Abstraction ! Flux pairs: C2H4(166), C2H3(183); C2HO(281), C2H2O(255); ! Estimated using an average for rate rule [Cd/H2/NonDeC;Y_1centerbirad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 4.0 ! family: H_Abstraction C2HO(281)+C2H4(166)=C2H2O(255)+C2H3(183) 1.512000e+07 1.910 27.820
883. C2H2O(255) + C2H3(183) ⇔ C4H5O(351) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.0+6.1+6.1+6.2
Arrhenius(A=(106477,'m^3/(mol*s)'), n=0.348287, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.0108230153501, var=2.70964383578, Tref=1000.0, N=19, correlation='Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R Total Standard Deviation in ln(k): 3.32718707999 Exact match found for rate rule [Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R] Euclidian distance = 0 family: R_Recombination""")
H298 (kcal/mol) = -71.46
S298 (cal/mol*K) = -39.00
G298 (kcal/mol) = -59.84
! Template reaction: R_Recombination ! Flux pairs: C2H2O(255), C4H5O(351); C2H3(183), C4H5O(351); ! BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R ! Total Standard Deviation in ln(k): 3.32718707999 ! Exact match found for rate rule [Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R] ! Euclidian distance = 0 ! family: R_Recombination C2H2O(255)+C2H3(183)=C4H5O(351) 1.064770e+11 0.348 0.000
884. C2H2O(255) + C2H3(183) ⇔ C4H5O(352) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.0+6.1+6.1+6.2
Arrhenius(A=(106477,'m^3/(mol*s)'), n=0.348287, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.0108230153501, var=2.70964383578, Tref=1000.0, N=19, correlation='Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R Total Standard Deviation in ln(k): 3.32718707999 Exact match found for rate rule [Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R] Euclidian distance = 0 family: R_Recombination""")
H298 (kcal/mol) = -117.15
S298 (cal/mol*K) = -45.24
G298 (kcal/mol) = -103.67
! Template reaction: R_Recombination ! Flux pairs: C2H2O(255), C4H5O(352); C2H3(183), C4H5O(352); ! BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R ! Total Standard Deviation in ln(k): 3.32718707999 ! Exact match found for rate rule [Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R] ! Euclidian distance = 0 ! family: R_Recombination C2H2O(255)+C2H3(183)=C4H5O(352) 1.064770e+11 0.348 0.000
885. C2H2(233) + C2H3O(289) ⇔ C2H2O(255) + C2H3(183) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+7.0+7.0+7.0
Arrhenius(A=(1.04587e+07,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Y_1centerbirad;O_Csrad] Euclidian distance = 0 family: Disproportionation""")
H298 (kcal/mol) = -110.91
S298 (cal/mol*K) = -7.91
G298 (kcal/mol) = -108.56
! Template reaction: Disproportionation ! Flux pairs: C2H2(233), C2H2O(255); C2H3O(289), C2H3(183); ! Estimated using an average for rate rule [Y_1centerbirad;O_Csrad] ! Euclidian distance = 0 ! family: Disproportionation C2H2(233)+C2H3O(289)=C2H2O(255)+C2H3(183) 1.045868e+13 0.000 0.000
886. C2H2(235) + C2H3O(289) ⇔ C2H2O(255) + C2H3(183) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.2+8.2+8.2+8.2
Arrhenius(A=(1.698e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), comment="""From training reaction 57 used for Y_rad;O_Csrad Exact match found for rate rule [Y_rad;O_Csrad] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -95.68
S298 (cal/mol*K) = -8.90
G298 (kcal/mol) = -93.03
! Template reaction: Disproportionation ! From training reaction 57 used for Y_rad;O_Csrad ! Exact match found for rate rule [Y_rad;O_Csrad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation C2H2(235)+C2H3O(289)=C2H2O(255)+C2H3(183) 1.698000e+14 0.000 0.000
887. C2HO(284) + C2H4(166) ⇔ C2H2O(255) + C2H3(183) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -4.1+1.6+3.5+4.5
Arrhenius(A=(2.052e+13,'cm^3/(mol*s)','*|/',3.16), n=0, Ea=(109.161,'kJ/mol'), T0=(1,'K'), Tmin=(650,'K'), Tmax=(1500,'K'), comment="""From training reaction 344 used for Cd/H2/NonDeC;Y_rad Exact match found for rate rule [Cd/H2/NonDeC;Y_rad] Euclidian distance = 0 Multiplied by reaction path degeneracy 4.0 family: H_Abstraction""")
H298 (kcal/mol) = 10.77
S298 (cal/mol*K) = -0.73
G298 (kcal/mol) = 10.98
! Template reaction: H_Abstraction ! Flux pairs: C2H4(166), C2H3(183); C2HO(284), C2H2O(255); ! From training reaction 344 used for Cd/H2/NonDeC;Y_rad ! Exact match found for rate rule [Cd/H2/NonDeC;Y_rad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 4.0 ! family: H_Abstraction C2HO(284)+C2H4(166)=C2H2O(255)+C2H3(183) 2.052000e+13 0.000 26.090
888. C2H2O(255) + C2H3(183) ⇔ C4H5O(353) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.8+5.1+5.7+6.0
Arrhenius(A=(0.889156,'m^3/(mol*s)'), n=1.94798, Ea=(13.5635,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R_R;CdsJ-H] for rate rule [Od_R;CdsJ-H] Euclidian distance = 1.0 family: R_Addition_MultipleBond""")
H298 (kcal/mol) = -13.56
S298 (cal/mol*K) = -39.29
G298 (kcal/mol) = -1.85
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C2H3(183), C4H5O(353); C2H2O(255), C4H5O(353); ! Estimated using template [R_R;CdsJ-H] for rate rule [Od_R;CdsJ-H] ! Euclidian distance = 1.0 ! family: R_Addition_MultipleBond C2H2O(255)+C2H3(183)=C4H5O(353) 8.891562e+05 1.948 3.242
889. C2H2O(255) + C2H3(183) ⇔ C4H5O(354) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.3+4.7+5.3+5.7
Arrhenius(A=(0.0131003,'m^3/(mol*s)'), n=2.40999, Ea=(12.7705,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cd_R;CdsJ-H] for rate rule [CO_O;CdsJ-H] Euclidian distance = 1.0 family: R_Addition_MultipleBond""")
H298 (kcal/mol) = -6.40
S298 (cal/mol*K) = -33.41
G298 (kcal/mol) = 3.56
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C2H3(183), C4H5O(354); C2H2O(255), C4H5O(354); ! Estimated using template [Cd_R;CdsJ-H] for rate rule [CO_O;CdsJ-H] ! Euclidian distance = 1.0 ! family: R_Addition_MultipleBond C2H2O(255)+C2H3(183)=C4H5O(354) 1.310028e+04 2.410 3.052
890. C2H(246) + C2H3O(287) ⇔ C#C(234) + C2H2O(255) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+7.1+7.4+7.6
Arrhenius(A=(12.1534,'m^3/(mol*s)'), n=1.92811, Ea=(-4.76984,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;XH_s_Rbirad] for rate rule [Ct_rad/Ct;CH_s_Rbirad] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -127.65
S298 (cal/mol*K) = -12.36
G298 (kcal/mol) = -123.96
! Template reaction: Disproportionation ! Flux pairs: C2H(246), C2H2O(255); C2H3O(287), C#C(234); ! Estimated using template [Y_rad;XH_s_Rbirad] for rate rule [Ct_rad/Ct;CH_s_Rbirad] ! Euclidian distance = 2.23606797749979 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation C2H(246)+C2H3O(287)=C#C(234)+C2H2O(255) 1.215337e+07 1.928 -1.140
891. C2HO(281) + C2H3(183) ⇔ C#C(234) + C2H2O(255) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.9+6.2+6.3+6.4
Arrhenius(A=(1.32966e+06,'m^3/(mol*s)'), n=0.12, Ea=(5.06264,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Y_rad_birad_trirad_quadrad;Cds/H2_d_Crad] + [Y_1centerbirad;Cds/H2_d_Rrad] for rate rule [Y_1centerbirad;Cds/H2_d_Crad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -81.98
S298 (cal/mol*K) = -6.64
G298 (kcal/mol) = -80.00
! Template reaction: Disproportionation ! Estimated using average of templates [Y_rad_birad_trirad_quadrad;Cds/H2_d_Crad] + [Y_1centerbirad;Cds/H2_d_Rrad] for rate rule ! [Y_1centerbirad;Cds/H2_d_Crad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation C2HO(281)+C2H3(183)=C#C(234)+C2H2O(255) 1.329662e+12 0.120 1.210
892. C2HO(284) + C2H3(183) ⇔ C#C(234) + C2H2O(255) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.7+6.0+6.1+6.2
Arrhenius(A=(206553,'m^3/(mol*s)'), n=0.308563, Ea=(4.59142,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Y_rad_birad_trirad_quadrad;Cds/H2_d_Crad] + [Y_rad;Cds/H2_d_Rrad] for rate rule [Y_rad;Cds/H2_d_Crad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -66.09
S298 (cal/mol*K) = -13.46
G298 (kcal/mol) = -62.08
! Template reaction: Disproportionation ! Estimated using average of templates [Y_rad_birad_trirad_quadrad;Cds/H2_d_Crad] + [Y_rad;Cds/H2_d_Rrad] for rate rule [Y_rad;Cds/H2_d_Crad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation C2HO(284)+C2H3(183)=C#C(234)+C2H2O(255) 2.065530e+11 0.309 1.097
893. C2H(246) + C2H3O(252) ⇔ C#C(234) + C2H2O(255) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.4+5.4+5.8+6.1
Arrhenius(A=(81.0998,'m^3/(mol*s)'), n=1.35225, Ea=(10.9328,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [O_sec;Ct_rad/Ct] + [O/H/OneDeC;Y_rad] for rate rule [O/H/OneDeC;Ct_rad/Ct] Euclidian distance = 2.0 family: H_Abstraction""")
H298 (kcal/mol) = -47.11
S298 (cal/mol*K) = -2.70
G298 (kcal/mol) = -46.31
! Template reaction: H_Abstraction ! Flux pairs: C2H3O(252), C2H2O(255); C2H(246), C#C(234); ! Estimated using average of templates [O_sec;Ct_rad/Ct] + [O/H/OneDeC;Y_rad] for rate rule [O/H/OneDeC;Ct_rad/Ct] ! Euclidian distance = 2.0 ! family: H_Abstraction C2H(246)+C2H3O(252)=C#C(234)+C2H2O(255) 8.109978e+07 1.352 2.613
894. C2H(246) + C2H3O(288) ⇔ C#C(234) + C2H2O(255) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.0+3.8+4.8+5.3
Arrhenius(A=(4.98289e+06,'m^3/(mol*s)'), n=0, Ea=(54.5805,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Cd_H;Ct_rad/Ct] + [Cd/H2/NonDeC;Y_rad] for rate rule [Cd/H2/NonDeC;Ct_rad/Ct] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: H_Abstraction""")
H298 (kcal/mol) = -21.50
S298 (cal/mol*K) = -2.10
G298 (kcal/mol) = -20.87
! Template reaction: H_Abstraction ! Flux pairs: C2H3O(288), C2H2O(255); C2H(246), C#C(234); ! Estimated using average of templates [Cd_H;Ct_rad/Ct] + [Cd/H2/NonDeC;Y_rad] for rate rule [Cd/H2/NonDeC;Ct_rad/Ct] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: H_Abstraction C2H(246)+C2H3O(288)=C#C(234)+C2H2O(255) 4.982891e+12 0.000 13.045
895. C#C(234) + C2H2O(255) ⇔ C4H4O(355) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.9+4.8+5.5+6.0
Arrhenius(A=(46.4627,'m^3/(mol*s)'), n=1.51997, Ea=(27.4714,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Ct-H_Ct-H;CJ] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond""")
H298 (kcal/mol) = -44.99
S298 (cal/mol*K) = -29.63
G298 (kcal/mol) = -36.16
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C2H2O(255), C4H4O(355); C#C(234), C4H4O(355); ! Estimated using an average for rate rule [Ct-H_Ct-H;CJ] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: R_Addition_MultipleBond C#C(234)+C2H2O(255)=C4H4O(355) 4.646267e+07 1.520 6.566
896. C#C(234) + C2H2O(255) ⇔ C4H4O(356) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.6+4.3+4.9+5.2
Arrhenius(A=(1.04e+12,'cm^3/(mol*s)'), n=0, Ea=(33.0536,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [Ct-H_Ct-H;OJ_sec] for rate rule [Ct-H_Ct-H;O_rad/OneDe] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond""")
H298 (kcal/mol) = 5.39
S298 (cal/mol*K) = -30.40
G298 (kcal/mol) = 14.45
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C2H2O(255), C4H4O(356); C#C(234), C4H4O(356); ! Estimated using template [Ct-H_Ct-H;OJ_sec] for rate rule [Ct-H_Ct-H;O_rad/OneDe] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: R_Addition_MultipleBond C#C(234)+C2H2O(255)=C4H4O(356) 1.040000e+12 0.000 7.900
897. C4H4O(357) ⇔ C#C(234) + C2H2O(255) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -70.46
S298 (cal/mol*K) = 23.43
G298 (kcal/mol) = -77.44
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C4H4O(357), C2H2O(255); C4H4O(357), C#C(234); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission C4H4O(357)=C#C(234)+C2H2O(255) 5.000000e+12 0.000 0.000
898. C4H4O(358) ⇔ C#C(234) + C2H2O(255) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -63.29
S298 (cal/mol*K) = 30.69
G298 (kcal/mol) = -72.44
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C4H4O(358), C2H2O(255); C4H4O(358), C#C(234); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: 1,4_Linear_birad_scission C4H4O(358)=C#C(234)+C2H2O(255) 1.000000e+13 0.000 0.000
899. C2H(246) + C2H3O(289) ⇔ C#C(234) + C2H2O(255) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+7.1+7.1+7.1
Arrhenius(A=(1.20333e+13,'cm^3/(mol*s)','*|/',5), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 0 used for Ct_rad/Ct;O_Csrad Exact match found for rate rule [Ct_rad/Ct;O_Csrad] Euclidian distance = 0 family: Disproportionation""")
H298 (kcal/mol) = -117.18
S298 (cal/mol*K) = -12.37
G298 (kcal/mol) = -113.49
! Template reaction: Disproportionation ! Flux pairs: C2H(246), C2H2O(255); C2H3O(289), C#C(234); ! From training reaction 0 used for Ct_rad/Ct;O_Csrad ! Exact match found for rate rule [Ct_rad/Ct;O_Csrad] ! Euclidian distance = 0 ! family: Disproportionation C2H(246)+C2H3O(289)=C#C(234)+C2H2O(255) 1.203333e+13 0.000 0.000
900. C2H2O(255) + C2H2O(255) ⇔ C2HO(283) + C2H3O(252) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.4+6.2+6.6+6.8
Arrhenius(A=(12467.8,'m^3/(mol*s)'), n=0.896667, Ea=(10.3205,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [O_rad;Cdpri_Rrad] + [O_sec_rad;XH_s_Rrad] for rate rule [O_rad/OneDe;Cdpri_Orad] Euclidian distance = 2.23606797749979 family: Disproportionation""")
H298 (kcal/mol) = -41.64
S298 (cal/mol*K) = -3.32
G298 (kcal/mol) = -40.65
! Template reaction: Disproportionation ! Flux pairs: C2H2O(255), C2HO(283); C2H2O(255), C2H3O(252); ! Estimated using average of templates [O_rad;Cdpri_Rrad] + [O_sec_rad;XH_s_Rrad] for rate rule [O_rad/OneDe;Cdpri_Orad] ! Euclidian distance = 2.23606797749979 ! family: Disproportionation C2H2O(255)+C2H2O(255)=C2HO(283)+C2H3O(252) 1.246781e+10 0.897 2.467
901. C2H2O(255) + C2H2O(255) ⇔ C2HO(283) + C2H3O(288) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.8+5.1+5.5+5.7
Arrhenius(A=(2.41e+12,'cm^3/(mol*s)','*|/',3), n=0, Ea=(25.104,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [Cd_pri_rad;Cdpri_Rrad] for rate rule [Cd_pri_rad;Cdpri_Orad] Euclidian distance = 1.0 family: Disproportionation""")
H298 (kcal/mol) = -67.25
S298 (cal/mol*K) = -3.93
G298 (kcal/mol) = -66.09
! Template reaction: Disproportionation ! Flux pairs: C2H2O(255), C2HO(283); C2H2O(255), C2H3O(288); ! Estimated using template [Cd_pri_rad;Cdpri_Rrad] for rate rule [Cd_pri_rad;Cdpri_Orad] ! Euclidian distance = 1.0 ! family: Disproportionation C2H2O(255)+C2H2O(255)=C2HO(283)+C2H3O(288) 2.410000e+12 0.000 6.000
902. C2HO(281) + C2H3O(287) ⇔ C2H2O(255) + C2H2O(255) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.3+7.5+7.7+7.9
Arrhenius(A=(660,'m^3/(mol*s)'), n=1.5, Ea=(-3.72376,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_1centerbirad;XH_s_Rbirad] for rate rule [Y_1centerbirad;CH_s_Rbirad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -111.27
S298 (cal/mol*K) = -6.93
G298 (kcal/mol) = -109.21
! Template reaction: Disproportionation ! Flux pairs: C2HO(281), C2H2O(255); C2H3O(287), C2H2O(255); ! Estimated using template [Y_1centerbirad;XH_s_Rbirad] for rate rule [Y_1centerbirad;CH_s_Rbirad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation C2HO(281)+C2H3O(287)=C2H2O(255)+C2H2O(255) 6.600000e+08 1.500 -0.890
903. C2HO(284) + C2H3O(287) ⇔ C2H2O(255) + C2H2O(255) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+7.1+7.4+7.6
Arrhenius(A=(12.1534,'m^3/(mol*s)'), n=1.92811, Ea=(-4.76984,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;XH_s_Rbirad] for rate rule [Y_rad;CH_s_Rbirad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -95.38
S298 (cal/mol*K) = -13.75
G298 (kcal/mol) = -91.28
! Template reaction: Disproportionation ! Estimated using template [Y_rad;XH_s_Rbirad] for rate rule [Y_rad;CH_s_Rbirad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation C2HO(284)+C2H3O(287)=C2H2O(255)+C2H2O(255) 1.215337e+07 1.928 -1.140
904. C2HO(281) + C2H3O(252) ⇔ C2H2O(255) + C2H2O(255) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.5+5.8+6.4+6.7
Arrhenius(A=(1.7e+08,'cm^3/(mol*s)'), n=1.5, Ea=(17.2799,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [O/H/OneDeC;Y_1centerbirad] Euclidian distance = 0 family: H_Abstraction""")
H298 (kcal/mol) = -30.73
S298 (cal/mol*K) = 2.74
G298 (kcal/mol) = -31.55
! Template reaction: H_Abstraction ! Flux pairs: C2H3O(252), C2H2O(255); C2HO(281), C2H2O(255); ! Estimated using an average for rate rule [O/H/OneDeC;Y_1centerbirad] ! Euclidian distance = 0 ! family: H_Abstraction C2HO(281)+C2H3O(252)=C2H2O(255)+C2H2O(255) 1.700000e+08 1.500 4.130
905. C2HO(281) + C2H3O(288) ⇔ C2H2O(255) + C2H2O(255) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -6.1+0.5+2.9+4.1
Arrhenius(A=(7.56e+06,'cm^3/(mol*s)'), n=1.91, Ea=(116.399,'kJ/mol'), T0=(1,'K'), Tmin=(290,'K'), Tmax=(1510,'K'), comment="""Estimated using an average for rate rule [Cd/H2/NonDeC;Y_1centerbirad] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: H_Abstraction""")
H298 (kcal/mol) = -5.12
S298 (cal/mol*K) = 3.34
G298 (kcal/mol) = -6.12
! Template reaction: H_Abstraction ! Flux pairs: C2H3O(288), C2H2O(255); C2HO(281), C2H2O(255); ! Estimated using an average for rate rule [Cd/H2/NonDeC;Y_1centerbirad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: H_Abstraction C2HO(281)+C2H3O(288)=C2H2O(255)+C2H2O(255) 7.560000e+06 1.910 27.820
906. C2H2O(255) + C2H2O(255) ⇔ S(359) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) -5.9+0.0+2.0+3.0
Arrhenius(A=(905000,'m^3/(mol*s)'), n=-5.80997e-08, Ea=(113.507,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.1368631905, Tref=1000.0, N=1, correlation='Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Sp-4R!H-2R_N-2R->C',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Sp-4R!H-2R_N-2R->C Total Standard Deviation in ln(k): 11.5401827615 Exact match found for rate rule [Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Sp-4R!H-2R_N-2R->C] Euclidian distance = 0 family: R_Recombination Ea raised from 109.7 to 113.5 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 26.22
S298 (cal/mol*K) = -32.15
G298 (kcal/mol) = 35.80
! Template reaction: R_Recombination ! Flux pairs: C2H2O(255), S(359); C2H2O(255), S(359); ! BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Sp-4R!H-2R_N-2R->C ! Total Standard Deviation in ln(k): 11.5401827615 ! Exact match found for rate rule [Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Sp-4R!H-2R_N-2R->C] ! Euclidian distance = 0 ! family: R_Recombination ! Ea raised from 109.7 to 113.5 kJ/mol to match endothermicity of reaction. C2H2O(255)+C2H2O(255)=S(359) 9.050000e+11 -0.000 27.129
907. C2H2O(255) + C2H2O(255) ⇔ S(360) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.3+6.3+6.3+6.3
Arrhenius(A=(1.81e+06,'m^3/(mol*s)'), n=-5.80997e-08, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.1368631905, Tref=1000.0, N=1, correlation='Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Sp-4R!H-2R_N-2R->C',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Sp-4R!H-2R_N-2R->C Total Standard Deviation in ln(k): 11.5401827615 Exact match found for rate rule [Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Sp-4R!H-2R_N-2R->C] Euclidian distance = 0 family: R_Recombination""")
H298 (kcal/mol) = -71.46
S298 (cal/mol*K) = -39.00
G298 (kcal/mol) = -59.84
! Template reaction: R_Recombination ! Flux pairs: C2H2O(255), S(360); C2H2O(255), S(360); ! BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Sp-4R!H-2R_N-2R->C ! Total Standard Deviation in ln(k): 11.5401827615 ! Exact match found for rate rule [Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Sp-4R!H-2R_N-2R->C] ! Euclidian distance = 0 ! family: R_Recombination C2H2O(255)+C2H2O(255)=S(360) 1.810000e+12 -0.000 0.000
908. C2H2O(255) + C2H2O(255) ⇔ S(361) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.0+6.0+6.0+6.0
Arrhenius(A=(905000,'m^3/(mol*s)'), n=-5.80997e-08, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.1368631905, Tref=1000.0, N=1, correlation='Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Sp-4R!H-2R_N-2R->C',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Sp-4R!H-2R_N-2R->C Total Standard Deviation in ln(k): 11.5401827615 Exact match found for rate rule [Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Sp-4R!H-2R_N-2R->C] Euclidian distance = 0 family: R_Recombination""")
H298 (kcal/mol) = -117.15
S298 (cal/mol*K) = -46.62
G298 (kcal/mol) = -103.26
! Template reaction: R_Recombination ! Flux pairs: C2H2O(255), S(361); C2H2O(255), S(361); ! BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Sp-4R!H-2R_N-2R->C ! Total Standard Deviation in ln(k): 11.5401827615 ! Exact match found for rate rule [Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Sp-4R!H-2R_N-2R->C] ! Euclidian distance = 0 ! family: R_Recombination C2H2O(255)+C2H2O(255)=S(361) 9.050000e+11 -0.000 0.000
909. C2HO(281) + C2H3O(289) ⇔ C2H2O(255) + C2H2O(255) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+7.0+7.0+7.0
Arrhenius(A=(1.04587e+07,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Y_1centerbirad;O_Csrad] Euclidian distance = 0 family: Disproportionation""")
H298 (kcal/mol) = -100.80
S298 (cal/mol*K) = -6.94
G298 (kcal/mol) = -98.74
! Template reaction: Disproportionation ! Flux pairs: C2HO(281), C2H2O(255); C2H3O(289), C2H2O(255); ! Estimated using an average for rate rule [Y_1centerbirad;O_Csrad] ! Euclidian distance = 0 ! family: Disproportionation C2HO(281)+C2H3O(289)=C2H2O(255)+C2H2O(255) 1.045868e+13 0.000 0.000
910. C2HO(284) + C2H3O(289) ⇔ C2H2O(255) + C2H2O(255) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.9+7.9+7.9+7.9
Arrhenius(A=(8.49e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), comment="""From training reaction 57 used for Y_rad;O_Csrad Exact match found for rate rule [Y_rad;O_Csrad] Euclidian distance = 0 family: Disproportionation""")
H298 (kcal/mol) = -84.91
S298 (cal/mol*K) = -13.76
G298 (kcal/mol) = -80.81
! Template reaction: Disproportionation ! From training reaction 57 used for Y_rad;O_Csrad ! Exact match found for rate rule [Y_rad;O_Csrad] ! Euclidian distance = 0 ! family: Disproportionation C2HO(284)+C2H3O(289)=C2H2O(255)+C2H2O(255) 8.490000e+13 0.000 0.000
911. C2HO(284) + C2H3O(252) ⇔ C2H2O(255) + C2H2O(255) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.8+4.7+5.6+6.1
Arrhenius(A=(0.00543568,'m^3/(mol*s)'), n=2.7045, Ea=(21.8656,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [O/H/OneDeC;Y_rad] Euclidian distance = 0 family: H_Abstraction""")
H298 (kcal/mol) = -14.84
S298 (cal/mol*K) = -4.08
G298 (kcal/mol) = -13.63
! Template reaction: H_Abstraction ! Flux pairs: C2H3O(252), C2H2O(255); C2HO(284), C2H2O(255); ! Estimated using an average for rate rule [O/H/OneDeC;Y_rad] ! Euclidian distance = 0 ! family: H_Abstraction C2HO(284)+C2H3O(252)=C2H2O(255)+C2H2O(255) 5.435682e+03 2.704 5.226
912. C2HO(284) + C2H3O(288) ⇔ C2H2O(255) + C2H2O(255) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -4.4+1.3+3.2+4.2
Arrhenius(A=(1.026e+13,'cm^3/(mol*s)','*|/',3.16), n=0, Ea=(109.161,'kJ/mol'), T0=(1,'K'), Tmin=(650,'K'), Tmax=(1500,'K'), comment="""From training reaction 344 used for Cd/H2/NonDeC;Y_rad Exact match found for rate rule [Cd/H2/NonDeC;Y_rad] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: H_Abstraction""")
H298 (kcal/mol) = 10.77
S298 (cal/mol*K) = -3.48
G298 (kcal/mol) = 11.81
! Template reaction: H_Abstraction ! Flux pairs: C2H3O(288), C2H2O(255); C2HO(284), C2H2O(255); ! From training reaction 344 used for Cd/H2/NonDeC;Y_rad ! Exact match found for rate rule [Cd/H2/NonDeC;Y_rad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: H_Abstraction C2HO(284)+C2H3O(288)=C2H2O(255)+C2H2O(255) 1.026000e+13 0.000 26.090
913. C2H2O(255) + C2H2O(255) ⇔ S(362) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.3+4.6+5.5+6.0
Arrhenius(A=(1.33708,'m^3/(mol*s)'), n=2.03876, Ea=(31.4162,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [R_R;CJ] + [Od_R;YJ] for rate rule [Od_R;CJ] Euclidian distance = 1.0 family: R_Addition_MultipleBond""")
H298 (kcal/mol) = -13.56
S298 (cal/mol*K) = -39.29
G298 (kcal/mol) = -1.85
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C2H2O(255), S(362); C2H2O(255), S(362); ! Estimated using average of templates [R_R;CJ] + [Od_R;YJ] for rate rule [Od_R;CJ] ! Euclidian distance = 1.0 ! family: R_Addition_MultipleBond C2H2O(255)+C2H2O(255)=S(362) 1.337079e+06 2.039 7.509
914. C2H2O(255) + C2H2O(255) ⇔ S(363) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.2+2.0+3.2+3.7
Arrhenius(A=(2339.95,'m^3/(mol*s)'), n=0.573452, Ea=(58.2237,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [CO_O;CJ] Euclidian distance = 0 family: R_Addition_MultipleBond""")
H298 (kcal/mol) = -6.40
S298 (cal/mol*K) = -33.41
G298 (kcal/mol) = 3.56
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C2H2O(255), S(363); C2H2O(255), S(363); ! Estimated using an average for rate rule [CO_O;CJ] ! Euclidian distance = 0 ! family: R_Addition_MultipleBond C2H2O(255)+C2H2O(255)=S(363) 2.339949e+09 0.573 13.916
915. C2H2O(255) + C2H2O(255) ⇔ S(364) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -32.6-13.9-7.7-4.5
Arrhenius(A=(6.5e+10,'cm^3/(mol*s)'), n=0, Ea=(358.149,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [R_R;O_rad/OneDe] for rate rule [Od_R;O_rad/OneDe] Euclidian distance = 1.0 family: R_Addition_MultipleBond Ea raised from 355.8 to 358.1 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 85.03
S298 (cal/mol*K) = -28.78
G298 (kcal/mol) = 93.61
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C2H2O(255), S(364); C2H2O(255), S(364); ! Estimated using template [R_R;O_rad/OneDe] for rate rule [Od_R;O_rad/OneDe] ! Euclidian distance = 1.0 ! family: R_Addition_MultipleBond ! Ea raised from 355.8 to 358.1 kJ/mol to match endothermicity of reaction. C2H2O(255)+C2H2O(255)=S(364) 6.500000e+10 0.000 85.600
916. C2H2O(255) + C2H2O(255) ⇔ S(365) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -4.4+0.3+1.9+2.7
Arrhenius(A=(1.3e+11,'cm^3/(mol*s)'), n=0, Ea=(91.4476,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using an average for rate rule [CO_O;O_rad/OneDe] Euclidian distance = 0 family: R_Addition_MultipleBond Ea raised from 88.3 to 91.4 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 21.11
S298 (cal/mol*K) = -32.49
G298 (kcal/mol) = 30.79
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C2H2O(255), S(365); C2H2O(255), S(365); ! Estimated using an average for rate rule [CO_O;O_rad/OneDe] ! Euclidian distance = 0 ! family: R_Addition_MultipleBond ! Ea raised from 88.3 to 91.4 kJ/mol to match endothermicity of reaction. C2H2O(255)+C2H2O(255)=S(365) 1.300000e+11 0.000 21.856
917. S(366) ⇔ C2H2O(255) + C2H2O(255) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -100.74
S298 (cal/mol*K) = 28.82
G298 (kcal/mol) = -109.33
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(366), C2H2O(255); S(366), C2H2O(255); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(366)=C2H2O(255)+C2H2O(255) 5.000000e+12 0.000 0.000
918. S(367) ⇔ C2H2O(255) + C2H2O(255) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -91.77
S298 (cal/mol*K) = 23.25
G298 (kcal/mol) = -98.70
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(367), C2H2O(255); S(367), C2H2O(255); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(367)=C2H2O(255)+C2H2O(255) 5.000000e+12 0.000 0.000
919. S(368) ⇔ C2H2O(255) + C2H2O(255) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -143.84
S298 (cal/mol*K) = 25.41
G298 (kcal/mol) = -151.41
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(368), C2H2O(255); S(368), C2H2O(255); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(368)=C2H2O(255)+C2H2O(255) 5.000000e+12 0.000 0.000
920. C2H2O(255) + C2H2O(255) ⇔ S(369) 2+2_cycloaddition_CO
T/[K] 500100015002000
log10(k/[mole,m,s]) -35.7-15.7-8.8-5.2
Arrhenius(A=(1.1595e-07,'m^3/(mol*s)'), n=3.416, Ea=(364.042,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [CO;mb_CO] Euclidian distance = 0 family: 2+2_cycloaddition_CO Ea raised from 359.8 to 364.0 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 85.99
S298 (cal/mol*K) = -43.29
G298 (kcal/mol) = 98.89
! Template reaction: 2+2_cycloaddition_CO ! Flux pairs: C2H2O(255), S(369); C2H2O(255), S(369); ! Estimated using an average for rate rule [CO;mb_CO] ! Euclidian distance = 0 ! family: 2+2_cycloaddition_CO ! Ea raised from 359.8 to 364.0 kJ/mol to match endothermicity of reaction. C2H2O(255)+C2H2O(255)=S(369) 1.159500e-01 3.416 87.008
921. C2H2O(255) + C2H2O(255) ⇔ S(370) 2+2_cycloaddition_CO
T/[K] 500100015002000
log10(k/[mole,m,s]) -31.4-13.5-7.3-4.1
Arrhenius(A=(1.1595e-07,'m^3/(mol*s)'), n=3.416, Ea=(322.616,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [CO;doublebond] for rate rule [CO;mb_OC] Euclidian distance = 1.0 family: 2+2_cycloaddition_CO""")
H298 (kcal/mol) = 29.03
S298 (cal/mol*K) = -40.61
G298 (kcal/mol) = 41.13
! Template reaction: 2+2_cycloaddition_CO ! Flux pairs: C2H2O(255), S(370); C2H2O(255), S(370); ! Estimated using template [CO;doublebond] for rate rule [CO;mb_OC] ! Euclidian distance = 1.0 ! family: 2+2_cycloaddition_CO C2H2O(255)+C2H2O(255)=S(370) 1.159500e-01 3.416 77.107
922. O(S)(371) + C#C(234) ⇔ C2H2O(276) 1+2_Cycloaddition
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.4+7.3+7.1+7.1
Arrhenius(A=(1.77e+15,'cm^3/(mol*s)'), n=-0.662, Ea=(0.157737,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(2000,'K'), comment="""Estimated using template [elec_def;mb_tb_unsub] for rate rule [o_atom_singlet;mb_tb_unsub] Euclidian distance = 1.0 family: 1+2_Cycloaddition""")
H298 (kcal/mol) = -118.75
S298 (cal/mol*K) = -27.92
G298 (kcal/mol) = -110.43
! Template reaction: 1+2_Cycloaddition ! Flux pairs: C#C(234), C2H2O(276); O(S)(371), C2H2O(276); ! Estimated using template [elec_def;mb_tb_unsub] for rate rule [o_atom_singlet;mb_tb_unsub] ! Euclidian distance = 1.0 ! family: 1+2_Cycloaddition O(S)(371)+C#C(234)=C2H2O(276) 1.770000e+15 -0.662 0.038
923. H(6) + C2HO(372) ⇔ C2H2O(276) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.6+7.6+7.6+7.6
Arrhenius(A=(2.43996e+07,'m^3/(mol*s)'), n=0.0713965, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.10688619938, var=4.94781535513, Tref=1000.0, N=11, correlation='Root_1R->H_N-2R->S_N-2CHNO->H_2CNO-inRing',), comment="""BM rule fitted to 2 training reactions at node Root_1R->H_N-2R->S_N-2CHNO->H_2CNO-inRing Total Standard Deviation in ln(k): 4.72782790609 Exact match found for rate rule [Root_1R->H_N-2R->S_N-2CHNO->H_2CNO-inRing] Euclidian distance = 0 family: R_Recombination""")
H298 (kcal/mol) = -109.32
S298 (cal/mol*K) = -35.18
G298 (kcal/mol) = -98.84
! Template reaction: R_Recombination ! Flux pairs: C2HO(372), C2H2O(276); H(6), C2H2O(276); ! BM rule fitted to 2 training reactions at node Root_1R->H_N-2R->S_N-2CHNO->H_2CNO-inRing ! Total Standard Deviation in ln(k): 4.72782790609 ! Exact match found for rate rule [Root_1R->H_N-2R->S_N-2CHNO->H_2CNO-inRing] ! Euclidian distance = 0 ! family: R_Recombination H(6)+C2HO(372)=C2H2O(276) 2.439960e+13 0.071 0.000
924. C2H2O(373) ⇔ C2H2O(276) Singlet_Carbene_Intra_Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.2+8.9+9.7+10.0
Arrhenius(A=(1.22929e+15,'s^-1'), n=-1.07844, Ea=(56.8484,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [CsJ2-C;singletcarbene;CH] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Singlet_Carbene_Intra_Disproportionation""")
H298 (kcal/mol) = -90.15
S298 (cal/mol*K) = 17.21
G298 (kcal/mol) = -95.28
! Template reaction: Singlet_Carbene_Intra_Disproportionation ! Flux pairs: C2H2O(373), C2H2O(276); ! Estimated using an average for rate rule [CsJ2-C;singletcarbene;CH] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Singlet_Carbene_Intra_Disproportionation C2H2O(373)=C2H2O(276) 1.229294e+15 -1.078 13.587
925. CH3(5) + C2H3O(374) ⇔ methane(1) + C2H2O(276) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.5+5.7+5.8+5.8
Arrhenius(A=(28364.9,'m^3/(mol*s)'), n=0.416667, Ea=(0.734524,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cs_rad;C/H2/Nd_Csrad] for rate rule [C_methyl;C/H2/Nd_Csrad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -43.62
S298 (cal/mol*K) = -6.88
G298 (kcal/mol) = -41.57
! Template reaction: Disproportionation ! Flux pairs: CH3(5), methane(1); C2H3O(374), C2H2O(276); ! Estimated using template [Cs_rad;C/H2/Nd_Csrad] for rate rule [C_methyl;C/H2/Nd_Csrad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation CH3(5)+C2H3O(374)=methane(1)+C2H2O(276) 2.836493e+10 0.417 0.176
926. S(290) ⇔ oxygen(2) + C2H2O(276) Cyclic_Ether_Formation
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.8+8.4+9.9+10.7
Arrhenius(A=(1.60331e+13,'s^-1'), n=-0.0568549, Ea=(88.8943,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R2OO;Y_rad_intra;OO_intra] for rate rule [R2OO_D;Cd_pri_rad_in;OO_intra] Euclidian distance = 2.23606797749979 family: Cyclic_Ether_Formation""")
H298 (kcal/mol) = -57.75
S298 (cal/mol*K) = 20.60
G298 (kcal/mol) = -63.89
! Template reaction: Cyclic_Ether_Formation ! Flux pairs: S(290), oxygen(2); S(290), C2H2O(276); ! Estimated using template [R2OO;Y_rad_intra;OO_intra] for rate rule [R2OO_D;Cd_pri_rad_in;OO_intra] ! Euclidian distance = 2.23606797749979 ! family: Cyclic_Ether_Formation S(290)=oxygen(2)+C2H2O(276) 1.603305e+13 -0.057 21.246
927. HO2(7) + C2HO(372) ⇔ oxygen(2) + C2H2O(276) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.8+4.0+5.0+5.7
Arrhenius(A=(5.41243e-08,'m^3/(mol*s)'), n=4.06068, Ea=(18.0505,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [X_H;Cd_sec_rad] for rate rule [Orad_O_H;Cd_rad/NonDeO] Euclidian distance = 2.23606797749979 family: H_Abstraction""")
H298 (kcal/mol) = -57.65
S298 (cal/mol*K) = -13.48
G298 (kcal/mol) = -53.63
! Template reaction: H_Abstraction ! Flux pairs: HO2(7), oxygen(2); C2HO(372), C2H2O(276); ! Estimated using template [X_H;Cd_sec_rad] for rate rule [Orad_O_H;Cd_rad/NonDeO] ! Euclidian distance = 2.23606797749979 ! family: H_Abstraction HO2(7)+C2HO(372)=oxygen(2)+C2H2O(276) 5.412435e-02 4.061 4.314
928. oxygen(2) + C2H2O(276) ⇔ S(375) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -8.2-0.9+1.8+3.2
Arrhenius(A=(0.000334811,'m^3/(mol*s)'), n=2.98833, Ea=(122.452,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Cd_R;O2b] Euclidian distance = 0 Multiplied by reaction path degeneracy 4.0 family: R_Addition_MultipleBond""")
H298 (kcal/mol) = -2.49
S298 (cal/mol*K) = -28.52
G298 (kcal/mol) = 6.01
! Template reaction: R_Addition_MultipleBond ! Flux pairs: oxygen(2), S(375); C2H2O(276), S(375); ! Estimated using an average for rate rule [Cd_R;O2b] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 4.0 ! family: R_Addition_MultipleBond oxygen(2)+C2H2O(276)=S(375) 3.348115e+02 2.988 29.267
929. CH2(T)(8) + C2H3O(374) ⇔ CH3(5) + C2H2O(276) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.6+6.6+6.6+6.6
Arrhenius(A=(3.62e+12,'cm^3/(mol*s)','*|/',5), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 16 used for CH2_triplet;C/H2/Nd_Csrad Exact match found for rate rule [CH2_triplet;C/H2/Nd_Csrad] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -49.58
S298 (cal/mol*K) = -5.25
G298 (kcal/mol) = -48.02
! Template reaction: Disproportionation ! Flux pairs: CH2(T)(8), CH3(5); C2H3O(374), C2H2O(276); ! From training reaction 16 used for CH2_triplet;C/H2/Nd_Csrad ! Exact match found for rate rule [CH2_triplet;C/H2/Nd_Csrad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation CH2(T)(8)+C2H3O(374)=CH3(5)+C2H2O(276) 3.620000e+12 0.000 0.000
930. methane(1) + C2HO(372) ⇔ CH3(5) + C2H2O(276) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.2+3.2+4.7+5.6
Arrhenius(A=(2.20358e-08,'m^3/(mol*s)'), n=4.34, Ea=(41.0497,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C_methane;Cd_sec_rad] for rate rule [C_methane;Cd_rad/NonDeO] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 4.0 family: H_Abstraction""")
H298 (kcal/mol) = -4.51
S298 (cal/mol*K) = -5.86
G298 (kcal/mol) = -2.76
! Template reaction: H_Abstraction ! Flux pairs: methane(1), CH3(5); C2HO(372), C2H2O(276); ! Estimated using template [C_methane;Cd_sec_rad] for rate rule [C_methane;Cd_rad/NonDeO] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 4.0 ! family: H_Abstraction methane(1)+C2HO(372)=CH3(5)+C2H2O(276) 2.203579e-02 4.340 9.811
931. CH3(5) + C2H2O(276) ⇔ C3H5O(376) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.8+4.1+5.1+5.6
Arrhenius(A=(0.186717,'m^3/(mol*s)'), n=2.16733, Ea=(31.5642,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Cd_R;CsJ-HHH] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond""")
H298 (kcal/mol) = -51.98
S298 (cal/mol*K) = -34.60
G298 (kcal/mol) = -41.67
! Template reaction: R_Addition_MultipleBond ! Flux pairs: CH3(5), C3H5O(376); C2H2O(276), C3H5O(376); ! Estimated using an average for rate rule [Cd_R;CsJ-HHH] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: R_Addition_MultipleBond CH3(5)+C2H2O(276)=C3H5O(376) 1.867170e+05 2.167 7.544
932. S(299) ⇔ HO2(7) + C2H2O(276) Cyclic_Ether_Formation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.1+9.0+10.3+11.0
Arrhenius(A=(3.88184e+13,'s^-1'), n=-0.182188, Ea=(76.9763,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R2OO;Y_rad_intra;OOR] for rate rule [R2OO_D;Cd_pri_rad_in;OOR] Euclidian distance = 2.23606797749979 family: Cyclic_Ether_Formation""")
H298 (kcal/mol) = -21.23
S298 (cal/mol*K) = 26.54
G298 (kcal/mol) = -29.14
! Template reaction: Cyclic_Ether_Formation ! Flux pairs: S(299), HO2(7); S(299), C2H2O(276); ! Estimated using template [R2OO;Y_rad_intra;OOR] for rate rule [R2OO_D;Cd_pri_rad_in;OOR] ! Euclidian distance = 2.23606797749979 ! family: Cyclic_Ether_Formation S(299)=HO2(7)+C2H2O(276) 3.881842e+13 -0.182 18.398
933. oxygen(2) + C2H3O(374) ⇔ HO2(7) + C2H2O(276) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.8+4.0+5.1+5.6
Arrhenius(A=(1.833e+13,'cm^3/(mol*s)','*|/',3), n=0, Ea=(62.1324,'kJ/mol'), T0=(1,'K'), Tmin=(500,'K'), Tmax=(900,'K'), comment="""From training reaction 15 used for O2b;C/H2/Nd_Csrad Exact match found for rate rule [O2b;C/H2/Nd_Csrad] Euclidian distance = 0 Multiplied by reaction path degeneracy 4.0 family: Disproportionation""")
H298 (kcal/mol) = 9.51
S298 (cal/mol*K) = 0.73
G298 (kcal/mol) = 9.29
! Template reaction: Disproportionation ! Flux pairs: oxygen(2), HO2(7); C2H3O(374), C2H2O(276); ! From training reaction 15 used for O2b;C/H2/Nd_Csrad ! Exact match found for rate rule [O2b;C/H2/Nd_Csrad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 4.0 ! family: Disproportionation oxygen(2)+C2H3O(374)=HO2(7)+C2H2O(276) 1.833000e+13 0.000 14.850
934. S(377) ⇔ HO2(7) + C2H2O(276) HO2_Elimination_from_PeroxyRadical
T/[K] 500100015002000
log10(k/[mole,m,s]) -8.1+2.3+5.9+7.6
Arrhenius(A=(8.00406e+10,'s^-1'), n=0.563333, Ea=(196.205,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [R2OO_HNd] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: HO2_Elimination_from_PeroxyRadical""")
H298 (kcal/mol) = 46.89
S298 (cal/mol*K) = 35.16
G298 (kcal/mol) = 36.41
! Template reaction: HO2_Elimination_from_PeroxyRadical ! Flux pairs: S(377), HO2(7); S(377), C2H2O(276); ! Estimated using an average for rate rule [R2OO_HNd] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: HO2_Elimination_from_PeroxyRadical S(377)=HO2(7)+C2H2O(276) 8.004056e+10 0.563 46.894
935. OO(11) + C2HO(372) ⇔ HO2(7) + C2H2O(276) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.4+5.6+5.9+6.2
Arrhenius(A=(8.75e-07,'m^3/(mol*s)'), n=3.59, Ea=(-16.8615,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [H2O2;Cd_sec_rad] for rate rule [H2O2;Cd_rad/NonDeO] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: H_Abstraction""")
H298 (kcal/mol) = -24.19
S298 (cal/mol*K) = -8.68
G298 (kcal/mol) = -21.60
! Template reaction: H_Abstraction ! Flux pairs: OO(11), HO2(7); C2HO(372), C2H2O(276); ! Estimated using template [H2O2;Cd_sec_rad] for rate rule [H2O2;Cd_rad/NonDeO] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: H_Abstraction OO(11)+C2HO(372)=HO2(7)+C2H2O(276) 8.750000e-01 3.590 -4.030
936. HO2(7) + C2H2O(276) ⇔ S(378) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.6+3.7+4.6+5.1
Arrhenius(A=(7.19814e-05,'m^3/(mol*s)'), n=2.99445, Ea=(22.7248,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Cd_R;OJ-O2s] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond""")
H298 (kcal/mol) = -39.01
S298 (cal/mol*K) = -34.45
G298 (kcal/mol) = -28.75
! Template reaction: R_Addition_MultipleBond ! Flux pairs: HO2(7), S(378); C2H2O(276), S(378); ! Estimated using an average for rate rule [Cd_R;OJ-O2s] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: R_Addition_MultipleBond HO2(7)+C2H2O(276)=S(378) 7.198141e+01 2.994 5.431
937. S(379) ⇔ CH3O2(12) + C2H2O(276) Cyclic_Ether_Formation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.1+9.0+10.3+11.0
Arrhenius(A=(3.88184e+13,'s^-1'), n=-0.182188, Ea=(76.9763,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R2OO;Y_rad_intra;OOR] for rate rule [R2OO_D;Cd_pri_rad_in;OOR] Euclidian distance = 2.23606797749979 family: Cyclic_Ether_Formation""")
H298 (kcal/mol) = -18.16
S298 (cal/mol*K) = 27.68
G298 (kcal/mol) = -26.41
! Template reaction: Cyclic_Ether_Formation ! Flux pairs: S(379), CH3O2(12); S(379), C2H2O(276); ! Estimated using template [R2OO;Y_rad_intra;OOR] for rate rule [R2OO_D;Cd_pri_rad_in;OOR] ! Euclidian distance = 2.23606797749979 ! family: Cyclic_Ether_Formation S(379)=CH3O2(12)+C2H2O(276) 3.881842e+13 -0.182 18.398
938. CH2O2(18) + C2H3O(374) ⇔ CH3O2(12) + C2H2O(276) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.0+6.0+6.0+6.0
Arrhenius(A=(9.64e+11,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 25 used for C_rad/H2/O;C/H2/Nd_Csrad Exact match found for rate rule [C_rad/H2/O;C/H2/Nd_Csrad] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -37.72
S298 (cal/mol*K) = -4.27
G298 (kcal/mol) = -36.45
! Template reaction: Disproportionation ! Flux pairs: CH2O2(18), CH3O2(12); C2H3O(374), C2H2O(276); ! From training reaction 25 used for C_rad/H2/O;C/H2/Nd_Csrad ! Exact match found for rate rule [C_rad/H2/O;C/H2/Nd_Csrad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation CH2O2(18)+C2H3O(374)=CH3O2(12)+C2H2O(276) 9.640000e+11 0.000 0.000
939. COO(15) + C2HO(372) ⇔ CH3O2(12) + C2H2O(276) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.1+5.3+5.6+5.9
Arrhenius(A=(4.375e-07,'m^3/(mol*s)'), n=3.59, Ea=(-16.8615,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O/H/NonDeO;Cd_sec_rad] for rate rule [O/H/NonDeO;Cd_rad/NonDeO] Euclidian distance = 1.0 family: H_Abstraction""")
H298 (kcal/mol) = -21.12
S298 (cal/mol*K) = -7.54
G298 (kcal/mol) = -18.87
! Template reaction: H_Abstraction ! Flux pairs: COO(15), CH3O2(12); C2HO(372), C2H2O(276); ! Estimated using template [O/H/NonDeO;Cd_sec_rad] for rate rule [O/H/NonDeO;Cd_rad/NonDeO] ! Euclidian distance = 1.0 ! family: H_Abstraction COO(15)+C2HO(372)=CH3O2(12)+C2H2O(276) 4.375000e-01 3.590 -4.030
940. CH3O2(12) + C2H2O(276) ⇔ S(380) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.6+3.7+4.6+5.1
Arrhenius(A=(7.19814e-05,'m^3/(mol*s)'), n=2.99445, Ea=(22.7248,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Cd_R;OJ-O2s] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond""")
H298 (kcal/mol) = -42.08
S298 (cal/mol*K) = -35.59
G298 (kcal/mol) = -31.48
! Template reaction: R_Addition_MultipleBond ! Flux pairs: CH3O2(12), S(380); C2H2O(276), S(380); ! Estimated using an average for rate rule [Cd_R;OJ-O2s] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: R_Addition_MultipleBond CH3O2(12)+C2H2O(276)=S(380) 7.198141e+01 2.994 5.431
941. H2(4) + C2HO(372) ⇔ H(6) + C2H2O(276) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.0+3.8+5.1+5.9
Arrhenius(A=(2.38292e-08,'m^3/(mol*s)'), n=4.34, Ea=(29.7994,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [H2;Cd_sec_rad] for rate rule [H2;Cd_rad/NonDeO] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: H_Abstraction""")
H298 (kcal/mol) = -5.12
S298 (cal/mol*K) = -11.57
G298 (kcal/mol) = -1.67
! Template reaction: H_Abstraction ! Flux pairs: H2(4), H(6); C2HO(372), C2H2O(276); ! Estimated using template [H2;Cd_sec_rad] for rate rule [H2;Cd_rad/NonDeO] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: H_Abstraction H2(4)+C2HO(372)=H(6)+C2H2O(276) 2.382924e-02 4.340 7.122
942. H(6) + C2H2O(276) ⇔ C2H3O(374) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.5+7.4+7.8+8.1
Arrhenius(A=(1.644e+09,'cm^3/(mol*s)'), n=1.533, Ea=(7.77387,'kJ/mol'), T0=(1,'K'), comment="""From training reaction 192 used for Cd_R;HJ Exact match found for rate rule [Cd_R;HJ] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond""")
H298 (kcal/mol) = -61.19
S298 (cal/mol*K) = -22.43
G298 (kcal/mol) = -54.50
! Template reaction: R_Addition_MultipleBond ! Flux pairs: H(6), C2H3O(374); C2H2O(276), C2H3O(374); ! From training reaction 192 used for Cd_R;HJ ! Exact match found for rate rule [Cd_R;HJ] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: R_Addition_MultipleBond H(6)+C2H2O(276)=C2H3O(374) 1.644000e+09 1.533 1.858
943. O(T)(10) + C2H3O(374) ⇔ OH(D)(9) + C2H2O(276) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.6+6.6+6.6+6.6
Arrhenius(A=(3.62e+12,'cm^3/(mol*s)','*|/',5), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [Y_1centerbirad;C/H2/Nd_Csrad] for rate rule [O_atom_triplet;C/H2/Nd_Csrad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -41.62
S298 (cal/mol*K) = 0.48
G298 (kcal/mol) = -41.76
! Template reaction: Disproportionation ! Flux pairs: O(T)(10), OH(D)(9); C2H3O(374), C2H2O(276); ! Estimated using template [Y_1centerbirad;C/H2/Nd_Csrad] for rate rule [O_atom_triplet;C/H2/Nd_Csrad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation O(T)(10)+C2H3O(374)=OH(D)(9)+C2H2O(276) 3.620000e+12 0.000 0.000
944. OH(D)(9) + C2H2O(276) ⇔ H2O(35) + C2HO(372) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.7+5.0+5.9+6.5
Arrhenius(A=(0.00307379,'m^3/(mol*s)'), n=2.951, Ea=(26.3968,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cd_H;O_pri_rad] for rate rule [Cd/H/NonDeO;O_pri_rad] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: H_Abstraction""")
H298 (kcal/mol) = -9.44
S298 (cal/mol*K) = 8.88
G298 (kcal/mol) = -12.09
! Template reaction: H_Abstraction ! Flux pairs: OH(D)(9), H2O(35); C2H2O(276), C2HO(372); ! Estimated using template [Cd_H;O_pri_rad] for rate rule [Cd/H/NonDeO;O_pri_rad] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: H_Abstraction OH(D)(9)+C2H2O(276)=H2O(35)+C2HO(372) 3.073793e+03 2.951 6.309
945. OH(D)(9) + C2H2O(276) ⇔ S(381) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.5+6.7+6.9+7.1
Arrhenius(A=(6.73723,'m^3/(mol*s)'), n=1.84633, Ea=(-6.96357,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Cd_R;OJ_pri] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond""")
H298 (kcal/mol) = -65.23
S298 (cal/mol*K) = -30.09
G298 (kcal/mol) = -56.27
! Template reaction: R_Addition_MultipleBond ! Flux pairs: OH(D)(9), S(381); C2H2O(276), S(381); ! Estimated using an average for rate rule [Cd_R;OJ_pri] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: R_Addition_MultipleBond OH(D)(9)+C2H2O(276)=S(381) 6.737232e+06 1.846 -1.664
946. S(382) ⇔ CH2O(25) + C2H2O(276) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -25.14
S298 (cal/mol*K) = 28.90
G298 (kcal/mol) = -33.75
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(382), C2H2O(276); S(382), CH2O(25); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(382)=CH2O(25)+C2H2O(276) 5.000000e+12 0.000 0.000
947. S(383) ⇔ CH2O(25) + C2H2O(276) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -20.14
S298 (cal/mol*K) = 29.37
G298 (kcal/mol) = -28.89
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(383), C2H2O(276); S(383), CH2O(25); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(383)=CH2O(25)+C2H2O(276) 5.000000e+12 0.000 0.000
948. CHO(34) + C2H3O(374) ⇔ CH2O(25) + C2H2O(276) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.5+6.4+6.3+6.3
Arrhenius(A=(2.3e+13,'cm^3/(mol*s)','*|/',1.7), n=-0.32, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [Y_rad;C/H2/Nd_Csrad] for rate rule [CO_pri_rad;C/H2/Nd_Csrad] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -27.26
S298 (cal/mol*K) = -6.35
G298 (kcal/mol) = -25.37
! Template reaction: Disproportionation ! Flux pairs: CHO(34), C2H2O(276); C2H3O(374), CH2O(25); ! Estimated using template [Y_rad;C/H2/Nd_Csrad] for rate rule [CO_pri_rad;C/H2/Nd_Csrad] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation CHO(34)+C2H3O(374)=CH2O(25)+C2H2O(276) 2.300000e+13 -0.320 0.000
949. CH3O(36) + C2HO(372) ⇔ CH2O(25) + C2H2O(276) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.5+7.5+7.5+7.5
Arrhenius(A=(3.01e+13,'cm^3/(mol*s)','*|/',2.5), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [Cd_rad;O_Csrad] for rate rule [Cd_rad/NonDeO;O_Csrad] Euclidian distance = 2.0 family: Disproportionation""")
H298 (kcal/mol) = -77.84
S298 (cal/mol*K) = -14.50
G298 (kcal/mol) = -73.52
! Template reaction: Disproportionation ! Estimated using template [Cd_rad;O_Csrad] for rate rule [Cd_rad/NonDeO;O_Csrad] ! Euclidian distance = 2.0 ! family: Disproportionation CH3O(36)+C2HO(372)=CH2O(25)+C2H2O(276) 3.010000e+13 0.000 0.000
950. CH3O(17) + C2HO(372) ⇔ CH2O(25) + C2H2O(276) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+6.6+6.4+6.3
Arrhenius(A=(4.56e+08,'m^3/(mol*s)'), n=-0.7, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cd_rad;Cmethyl_Rrad] for rate rule [Cd_rad/NonDeO;Cmethyl_Orad] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 3.0 family: Disproportionation""")
H298 (kcal/mol) = -85.60
S298 (cal/mol*K) = -14.12
G298 (kcal/mol) = -81.39
! Template reaction: Disproportionation ! Estimated using template [Cd_rad;Cmethyl_Rrad] for rate rule [Cd_rad/NonDeO;Cmethyl_Orad] ! Euclidian distance = 2.23606797749979 ! Multiplied by reaction path degeneracy 3.0 ! family: Disproportionation CH3O(17)+C2HO(372)=CH2O(25)+C2H2O(276) 4.560000e+14 -0.700 0.000
951. OH(D)(9) + C2H3O(374) ⇔ H2O(35) + C2H2O(276) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.7+7.7+7.7+7.7
Arrhenius(A=(4.82e+13,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 33 used for O_pri_rad;C/H2/Nd_Csrad Exact match found for rate rule [O_pri_rad;C/H2/Nd_Csrad] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -57.58
S298 (cal/mol*K) = -3.86
G298 (kcal/mol) = -56.43
! Template reaction: Disproportionation ! Flux pairs: OH(D)(9), H2O(35); C2H3O(374), C2H2O(276); ! From training reaction 33 used for O_pri_rad;C/H2/Nd_Csrad ! Exact match found for rate rule [O_pri_rad;C/H2/Nd_Csrad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation OH(D)(9)+C2H3O(374)=H2O(35)+C2H2O(276) 4.820000e+13 0.000 0.000
952. C2H3O(374) + C2H5(58) ⇔ C2H2O(276) + CC(14) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.5+6.5+6.5+6.5
Arrhenius(A=(2.9e+12,'cm^3/(mol*s)','*|/',1.4), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 21 used for C_rad/H2/Cs;C/H2/Nd_Csrad Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -39.91
S298 (cal/mol*K) = -9.78
G298 (kcal/mol) = -37.00
! Template reaction: Disproportionation ! Flux pairs: C2H5(58), CC(14); C2H3O(374), C2H2O(276); ! From training reaction 21 used for C_rad/H2/Cs;C/H2/Nd_Csrad ! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation C2H3O(374)+C2H5(58)=C2H2O(276)+CC(14) 2.900000e+12 0.000 0.000
953. S(248) ⇔ O(T)(10) + C2H2O(276) Cyclic_Ether_Formation
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.5+5.7+8.2+9.5
Arrhenius(A=(2.30161e+09,'s^-1'), n=1.08, Ea=(131.587,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R2OO;Y_rad_intra;OOJ] for rate rule [R2OO_D;Cd_pri_rad_in;OOJ] Euclidian distance = 2.23606797749979 family: Cyclic_Ether_Formation""")
H298 (kcal/mol) = 10.66
S298 (cal/mol*K) = 19.47
G298 (kcal/mol) = 4.86
! Template reaction: Cyclic_Ether_Formation ! Flux pairs: S(248), O(T)(10); S(248), C2H2O(276); ! Estimated using template [R2OO;Y_rad_intra;OOJ] for rate rule [R2OO_D;Cd_pri_rad_in;OOJ] ! Euclidian distance = 2.23606797749979 ! family: Cyclic_Ether_Formation S(248)=O(T)(10)+C2H2O(276) 2.301608e+09 1.080 31.450
954. OH(D)(9) + C2HO(372) ⇔ O(T)(10) + C2H2O(276) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.8+4.0+5.0+5.6
Arrhenius(A=(5.82708e-08,'m^3/(mol*s)'), n=4.04864, Ea=(18.3963,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [X_H_or_Xrad_H_Xbirad_H_Xtrirad_H;Cd_sec_rad] for rate rule [OH_rad_H;Cd_rad/NonDeO] Euclidian distance = 2.23606797749979 family: H_Abstraction""")
H298 (kcal/mol) = -6.51
S298 (cal/mol*K) = -13.23
G298 (kcal/mol) = -2.57
! Template reaction: H_Abstraction ! Flux pairs: OH(D)(9), O(T)(10); C2HO(372), C2H2O(276); ! Estimated using template [X_H_or_Xrad_H_Xbirad_H_Xtrirad_H;Cd_sec_rad] for rate rule [OH_rad_H;Cd_rad/NonDeO] ! Euclidian distance = 2.23606797749979 ! family: H_Abstraction OH(D)(9)+C2HO(372)=O(T)(10)+C2H2O(276) 5.827083e-02 4.049 4.397
955. O(T)(10) + C2H2O(276) ⇔ S(384) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+7.1+7.3+7.5
Arrhenius(A=(106.851,'m^3/(mol*s)'), n=1.6025, Ea=(-5.753,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Cd_R;O_atom_triplet] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond""")
H298 (kcal/mol) = -62.18
S298 (cal/mol*K) = -23.71
G298 (kcal/mol) = -55.12
! Template reaction: R_Addition_MultipleBond ! Flux pairs: O(T)(10), S(384); C2H2O(276), S(384); ! Estimated using an average for rate rule [Cd_R;O_atom_triplet] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: R_Addition_MultipleBond O(T)(10)+C2H2O(276)=S(384) 1.068514e+08 1.603 -1.375
956. HO2(7) + C2H3O(374) ⇔ OO(11) + C2H2O(276) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.7+7.7+7.7+7.7
Arrhenius(A=(4.82e+13,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [O_rad;C/H2/Nd_Csrad] for rate rule [O_rad/NonDeO;C/H2/Nd_Csrad] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -23.94
S298 (cal/mol*K) = -4.07
G298 (kcal/mol) = -22.73
! Template reaction: Disproportionation ! Flux pairs: HO2(7), OO(11); C2H3O(374), C2H2O(276); ! Estimated using template [O_rad;C/H2/Nd_Csrad] for rate rule [O_rad/NonDeO;C/H2/Nd_Csrad] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation HO2(7)+C2H3O(374)=OO(11)+C2H2O(276) 4.820000e+13 0.000 0.000
957. CO(61) + C2H3O(374) ⇔ CHO(34) + C2H2O(276) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.6+6.6+6.6+6.6
Arrhenius(A=(3.62e+12,'cm^3/(mol*s)','*|/',5), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [Y_1centerbirad;C/H2/Nd_Csrad] for rate rule [CO_birad_triplet;C/H2/Nd_Csrad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -87.99
S298 (cal/mol*K) = -6.79
G298 (kcal/mol) = -85.97
! Template reaction: Disproportionation ! Flux pairs: CO(61), C2H2O(276); C2H3O(374), CHO(34); ! Estimated using template [Y_1centerbirad;C/H2/Nd_Csrad] for rate rule [CO_birad_triplet;C/H2/Nd_Csrad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation CO(61)+C2H3O(374)=CHO(34)+C2H2O(276) 3.620000e+12 0.000 0.000
958. CH2O(62) + C2HO(372) ⇔ CHO(34) + C2H2O(276) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.9+6.1+6.2+6.2
Arrhenius(A=(6.45964e+06,'m^3/(mol*s)'), n=-0.14, Ea=(5.0208,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cd_rad;XH_Rrad_birad] for rate rule [Cd_rad/NonDeO;XH_s_Rbirad] Euclidian distance = 2.8284271247461903 family: Disproportionation""")
H298 (kcal/mol) = -98.65
S298 (cal/mol*K) = -12.41
G298 (kcal/mol) = -94.95
! Template reaction: Disproportionation ! Estimated using template [Cd_rad;XH_Rrad_birad] for rate rule [Cd_rad/NonDeO;XH_s_Rbirad] ! Euclidian distance = 2.8284271247461903 ! family: Disproportionation CH2O(62)+C2HO(372)=CHO(34)+C2H2O(276) 6.459636e+12 -0.140 1.200
959. CH2O(25) + C2HO(372) ⇔ CHO(34) + C2H2O(276) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.8+4.9+5.8+6.4
Arrhenius(A=(5420,'cm^3/(mol*s)','*|/',5), n=2.81, Ea=(24.5182,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [CO_pri;Cd_rad] for rate rule [CO_pri;Cd_rad/NonDeO] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: H_Abstraction""")
H298 (kcal/mol) = -20.87
S298 (cal/mol*K) = -6.39
G298 (kcal/mol) = -18.97
! Template reaction: H_Abstraction ! Flux pairs: CH2O(25), CHO(34); C2HO(372), C2H2O(276); ! Estimated using template [CO_pri;Cd_rad] for rate rule [CO_pri;Cd_rad/NonDeO] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: H_Abstraction CH2O(25)+C2HO(372)=CHO(34)+C2H2O(276) 5.420000e+03 2.810 5.860
960. CHO(34) + C2H2O(276) ⇔ S(385) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -3.8+1.1+2.7+3.6
Arrhenius(A=(1.04e+12,'cm^3/(mol*s)'), n=0, Ea=(93.9308,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using an average for rate rule [Cd_R;CO_pri_rad] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond""")
H298 (kcal/mol) = -46.78
S298 (cal/mol*K) = -34.02
G298 (kcal/mol) = -36.64
! Template reaction: R_Addition_MultipleBond ! Flux pairs: CHO(34), S(385); C2H2O(276), S(385); ! Estimated using an average for rate rule [Cd_R;CO_pri_rad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: R_Addition_MultipleBond CHO(34)+C2H2O(276)=S(385) 1.040000e+12 0.000 22.450
961. S(386) ⇔ CHO3(63) + C2H2O(276) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -49.69
S298 (cal/mol*K) = 26.50
G298 (kcal/mol) = -57.59
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(386), C2H2O(276); S(386), CHO3(63); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(386)=CHO3(63)+C2H2O(276) 5.000000e+12 0.000 0.000
962. S(387) ⇔ CHO3(63) + C2H2O(276) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -47.23
S298 (cal/mol*K) = 29.19
G298 (kcal/mol) = -55.93
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(387), C2H2O(276); S(387), CHO3(63); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(387)=CHO3(63)+C2H2O(276) 5.000000e+12 0.000 0.000
963. S(326) ⇔ CHO3(63) + C2H2O(276) Cyclic_Ether_Formation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.1+9.0+10.3+11.0
Arrhenius(A=(3.88184e+13,'s^-1'), n=-0.182188, Ea=(76.9763,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R2OO;Y_rad_intra;OOR] for rate rule [R2OO_D;Cd_pri_rad_in;OOR] Euclidian distance = 2.23606797749979 family: Cyclic_Ether_Formation""")
H298 (kcal/mol) = -8.03
S298 (cal/mol*K) = 27.68
G298 (kcal/mol) = -16.28
! Template reaction: Cyclic_Ether_Formation ! Flux pairs: S(326), CHO3(63); S(326), C2H2O(276); ! Estimated using template [R2OO;Y_rad_intra;OOR] for rate rule [R2OO_D;Cd_pri_rad_in;OOR] ! Euclidian distance = 2.23606797749979 ! family: Cyclic_Ether_Formation S(326)=CHO3(63)+C2H2O(276) 3.881842e+13 -0.182 18.398
964. CO3t2(74) + C2H3O(374) ⇔ CHO3(63) + C2H2O(276) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.5+6.4+6.3+6.3
Arrhenius(A=(2.3e+13,'cm^3/(mol*s)','*|/',1.7), n=-0.32, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [Y_rad;C/H2/Nd_Csrad] for rate rule [CO_rad/NonDe;C/H2/Nd_Csrad] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -63.53
S298 (cal/mol*K) = -5.24
G298 (kcal/mol) = -61.97
! Template reaction: Disproportionation ! Flux pairs: CO3t2(74), C2H2O(276); C2H3O(374), CHO3(63); ! Estimated using template [Y_rad;C/H2/Nd_Csrad] for rate rule [CO_rad/NonDe;C/H2/Nd_Csrad] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation CO3t2(74)+C2H3O(374)=CHO3(63)+C2H2O(276) 2.300000e+13 -0.320 0.000
965. CH2O3(76) + C2HO(372) ⇔ CHO3(63) + C2H2O(276) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.5+7.5+7.5+7.5
Arrhenius(A=(3.01e+13,'cm^3/(mol*s)','*|/',2.5), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [Cd_rad;O_Csrad] for rate rule [Cd_rad/NonDeO;O_Csrad] Euclidian distance = 2.0 family: Disproportionation""")
H298 (kcal/mol) = -105.42
S298 (cal/mol*K) = -15.38
G298 (kcal/mol) = -100.84
! Template reaction: Disproportionation ! Estimated using template [Cd_rad;O_Csrad] for rate rule [Cd_rad/NonDeO;O_Csrad] ! Euclidian distance = 2.0 ! family: Disproportionation CH2O3(76)+C2HO(372)=CHO3(63)+C2H2O(276) 3.010000e+13 0.000 0.000
966. CH2O3(39) + C2HO(372) ⇔ CHO3(63) + C2H2O(276) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.4+6.4+6.4
Arrhenius(A=(2.42e+06,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cd_rad;C/H2/Nd_Rrad] for rate rule [Cd_rad/NonDeO;C/H2/Nd_Orad] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -114.02
S298 (cal/mol*K) = -11.96
G298 (kcal/mol) = -110.46
! Template reaction: Disproportionation ! Estimated using template [Cd_rad;C/H2/Nd_Rrad] for rate rule [Cd_rad/NonDeO;C/H2/Nd_Orad] ! Euclidian distance = 2.23606797749979 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation CH2O3(39)+C2HO(372)=CHO3(63)+C2H2O(276) 2.420000e+12 0.000 0.000
967. CH2O3(65) + C2HO(372) ⇔ CHO3(63) + C2H2O(276) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.1+5.3+5.6+5.9
Arrhenius(A=(4.375e-07,'m^3/(mol*s)'), n=3.59, Ea=(-16.8615,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O/H/NonDeO;Cd_sec_rad] for rate rule [O/H/NonDeO;Cd_rad/NonDeO] Euclidian distance = 1.0 family: H_Abstraction""")
H298 (kcal/mol) = -10.99
S298 (cal/mol*K) = -7.54
G298 (kcal/mol) = -8.74
! Template reaction: H_Abstraction ! Flux pairs: CH2O3(65), CHO3(63); C2HO(372), C2H2O(276); ! Estimated using template [O/H/NonDeO;Cd_sec_rad] for rate rule [O/H/NonDeO;Cd_rad/NonDeO] ! Euclidian distance = 1.0 ! family: H_Abstraction CH2O3(65)+C2HO(372)=CHO3(63)+C2H2O(276) 4.375000e-01 3.590 -4.030
968. CHO3(63) + C2H2O(276) ⇔ S(388) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.6+3.7+4.6+5.1
Arrhenius(A=(7.19814e-05,'m^3/(mol*s)'), n=2.99445, Ea=(22.7248,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Cd_R;OJ-O2s] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond""")
H298 (kcal/mol) = -52.21
S298 (cal/mol*K) = -35.59
G298 (kcal/mol) = -41.61
! Template reaction: R_Addition_MultipleBond ! Flux pairs: CHO3(63), S(388); C2H2O(276), S(388); ! Estimated using an average for rate rule [Cd_R;OJ-O2s] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: R_Addition_MultipleBond CHO3(63)+C2H2O(276)=S(388) 7.198141e+01 2.994 5.431
969. CO2(114) + C2H2O(276) ⇔ S(389) 1,3_Insertion_CO2
T/[K] 500100015002000
log10(k/[mole,m,s]) -26.8-9.6-3.8-0.8
Arrhenius(A=(20.4811,'m^3/(mol*s)'), n=1.86833, Ea=(316.938,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [CO2;R_H] for rate rule [CO2_Od;Cd/H/NonDeO] Euclidian distance = 3.1622776601683795 Multiplied by reaction path degeneracy 4.0 family: 1,3_Insertion_CO2""")
H298 (kcal/mol) = 27.69
S298 (cal/mol*K) = -29.77
G298 (kcal/mol) = 36.57
! Template reaction: 1,3_Insertion_CO2 ! Flux pairs: C2H2O(276), S(389); CO2(114), S(389); ! Estimated using template [CO2;R_H] for rate rule [CO2_Od;Cd/H/NonDeO] ! Euclidian distance = 3.1622776601683795 ! Multiplied by reaction path degeneracy 4.0 ! family: 1,3_Insertion_CO2 CO2(114)+C2H2O(276)=S(389) 2.048111e+07 1.868 75.750
970. CO2(114) + C2H2O(276) ⇔ S(390) 1,3_Insertion_CO2
T/[K] 500100015002000
log10(k/[mole,m,s]) -26.8-9.6-3.8-0.8
Arrhenius(A=(20.4811,'m^3/(mol*s)'), n=1.86833, Ea=(316.938,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [CO2_Cdd;R_H] for rate rule [CO2_Cdd;Cd/H/NonDeO] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 4.0 family: 1,3_Insertion_CO2""")
H298 (kcal/mol) = 25.57
S298 (cal/mol*K) = -25.77
G298 (kcal/mol) = 33.25
! Template reaction: 1,3_Insertion_CO2 ! Flux pairs: C2H2O(276), S(390); CO2(114), S(390); ! Estimated using template [CO2_Cdd;R_H] for rate rule [CO2_Cdd;Cd/H/NonDeO] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 4.0 ! family: 1,3_Insertion_CO2 CO2(114)+C2H2O(276)=S(390) 2.048111e+07 1.868 75.750
971. S(391) ⇔ CO2(114) + C2H2O(276) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -48.37
S298 (cal/mol*K) = 26.31
G298 (kcal/mol) = -56.21
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(391), C2H2O(276); S(391), CO2(114); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(391)=CO2(114)+C2H2O(276) 5.000000e+12 0.000 0.000
972. S(392) ⇔ CO2(114) + C2H2O(276) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -49.25
S298 (cal/mol*K) = 27.62
G298 (kcal/mol) = -57.48
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(392), C2H2O(276); S(392), CO2(114); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(392)=CO2(114)+C2H2O(276) 5.000000e+12 0.000 0.000
973. CHO2(133) + C2HO(372) ⇔ CO2(114) + C2H2O(276) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.5+7.5+7.5+7.5
Arrhenius(A=(3.01e+07,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cd_rad;O_Rrad] for rate rule [Cd_rad/NonDeO;O_COrad] Euclidian distance = 2.23606797749979 family: Disproportionation""")
H298 (kcal/mol) = -109.81
S298 (cal/mol*K) = -17.05
G298 (kcal/mol) = -104.73
! Template reaction: Disproportionation ! Flux pairs: C2HO(372), C2H2O(276); CHO2(133), CO2(114); ! Estimated using template [Cd_rad;O_Rrad] for rate rule [Cd_rad/NonDeO;O_COrad] ! Euclidian distance = 2.23606797749979 ! family: Disproportionation CHO2(133)+C2HO(372)=CO2(114)+C2H2O(276) 3.010000e+13 0.000 0.000
974. CHO2(70) + C2HO(372) ⇔ CO2(114) + C2H2O(276) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.9+6.1+6.2+6.2
Arrhenius(A=(6.45964e+06,'m^3/(mol*s)'), n=-0.14, Ea=(5.0208,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cd_rad;XH_s_Rrad] for rate rule [Cd_rad/NonDeO;COpri_Orad] Euclidian distance = 2.8284271247461903 family: Disproportionation""")
H298 (kcal/mol) = -113.06
S298 (cal/mol*K) = -15.69
G298 (kcal/mol) = -108.39
! Template reaction: Disproportionation ! Estimated using template [Cd_rad;XH_s_Rrad] for rate rule [Cd_rad/NonDeO;COpri_Orad] ! Euclidian distance = 2.8284271247461903 ! family: Disproportionation CHO2(70)+C2HO(372)=CO2(114)+C2H2O(276) 6.459636e+12 -0.140 1.200
975. C2H3O(374) + C2H4(165) ⇔ C2H2O(276) + C2H5(58) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.6+6.6+6.6+6.6
Arrhenius(A=(3.62e+12,'cm^3/(mol*s)','*|/',5), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using an average for rate rule [Y_1centerbirad;C/H2/Nd_Csrad] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -49.01
S298 (cal/mol*K) = -3.75
G298 (kcal/mol) = -47.89
! Template reaction: Disproportionation ! Flux pairs: C2H4(165), C2H5(58); C2H3O(374), C2H2O(276); ! Estimated using an average for rate rule [Y_1centerbirad;C/H2/Nd_Csrad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation C2H3O(374)+C2H4(165)=C2H2O(276)+C2H5(58) 3.620000e+12 0.000 0.000
976. C2H3O(374) + C2H4(167) ⇔ C2H2O(276) + C2H5(58) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+6.7+6.6+6.6
Arrhenius(A=(4.6e+13,'cm^3/(mol*s)','*|/',1.7), n=-0.32, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 20 used for Y_rad;C/H2/Nd_Csrad Exact match found for rate rule [Y_rad;C/H2/Nd_Csrad] Euclidian distance = 0 Multiplied by reaction path degeneracy 4.0 family: Disproportionation""")
H298 (kcal/mol) = -39.91
S298 (cal/mol*K) = -7.02
G298 (kcal/mol) = -37.82
! Template reaction: Disproportionation ! From training reaction 20 used for Y_rad;C/H2/Nd_Csrad ! Exact match found for rate rule [Y_rad;C/H2/Nd_Csrad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 4.0 ! family: Disproportionation C2H3O(374)+C2H4(167)=C2H2O(276)+C2H5(58) 4.600000e+13 -0.320 0.000
977. C2HO(372) + CC(14) ⇔ C2H2O(276) + C2H5(58) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.2+4.1+5.3+6.1
Arrhenius(A=(3.44635e-08,'m^3/(mol*s)'), n=4.34, Ea=(28.8231,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C/H3/Cs\H3;Cd_sec_rad] for rate rule [C/H3/Cs\H3;Cd_rad/NonDeO] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 6.0 family: H_Abstraction""")
H298 (kcal/mol) = -8.22
S298 (cal/mol*K) = -2.97
G298 (kcal/mol) = -7.34
! Template reaction: H_Abstraction ! Flux pairs: CC(14), C2H5(58); C2HO(372), C2H2O(276); ! Estimated using template [C/H3/Cs\H3;Cd_sec_rad] for rate rule [C/H3/Cs\H3;Cd_rad/NonDeO] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 6.0 ! family: H_Abstraction C2HO(372)+CC(14)=C2H2O(276)+C2H5(58) 3.446349e-02 4.340 6.889
978. C2H2O(276) + C2H5(58) ⇔ C4H7O(393) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.0+3.9+4.7+5.2
Arrhenius(A=(0.188392,'m^3/(mol*s)'), n=1.97652, Ea=(24.8542,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Cd_R;CsJ-CsHH] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond""")
H298 (kcal/mol) = -50.61
S298 (cal/mol*K) = -38.68
G298 (kcal/mol) = -39.09
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C2H5(58), C4H7O(393); C2H2O(276), C4H7O(393); ! Estimated using an average for rate rule [Cd_R;CsJ-CsHH] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: R_Addition_MultipleBond C2H2O(276)+C2H5(58)=C4H7O(393) 1.883919e+05 1.977 5.940
979. C4H6O(394) ⇔ C2H2O(276) + C2H4(166) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -14.46
S298 (cal/mol*K) = 27.86
G298 (kcal/mol) = -22.76
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C4H6O(394), C2H2O(276); C4H6O(394), C2H4(166); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission C4H6O(394)=C2H2O(276)+C2H4(166) 5.000000e+12 0.000 0.000
980. C2H3(183) + C2H3O(374) ⇔ C2H2O(276) + C2H4(166) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.4+6.4+6.4
Arrhenius(A=(2.42e+12,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 29 used for Cd_pri_rad;C/H2/Nd_Csrad Exact match found for rate rule [Cd_pri_rad;C/H2/Nd_Csrad] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -50.01
S298 (cal/mol*K) = -9.13
G298 (kcal/mol) = -47.29
! Template reaction: Disproportionation ! Flux pairs: C2H3(183), C2H2O(276); C2H3O(374), C2H4(166); ! From training reaction 29 used for Cd_pri_rad;C/H2/Nd_Csrad ! Exact match found for rate rule [Cd_pri_rad;C/H2/Nd_Csrad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation C2H3(183)+C2H3O(374)=C2H2O(276)+C2H4(166) 2.420000e+12 0.000 0.000
981. C2HO(372) + C2H5(58) ⇔ C2H2O(276) + C2H4(166) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+6.6+6.4+6.3
Arrhenius(A=(4.56e+14,'cm^3/(mol*s)','*|/',1.5), n=-0.7, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [Cd_rad;Cmethyl_Csrad] for rate rule [Cd_rad/NonDeO;Cmethyl_Csrad] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 3.0 family: Disproportionation""")
H298 (kcal/mol) = -73.30
S298 (cal/mol*K) = -15.16
G298 (kcal/mol) = -68.78
! Template reaction: Disproportionation ! Estimated using template [Cd_rad;Cmethyl_Csrad] for rate rule [Cd_rad/NonDeO;Cmethyl_Csrad] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 3.0 ! family: Disproportionation C2HO(372)+C2H5(58)=C2H2O(276)+C2H4(166) 4.560000e+14 -0.700 0.000
982. C2H2(233) + C2H3O(374) ⇔ C2H2O(276) + C2H3(183) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.6+6.6+6.6+6.6
Arrhenius(A=(3.62e+12,'cm^3/(mol*s)','*|/',5), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using an average for rate rule [Y_1centerbirad;C/H2/Nd_Csrad] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -65.24
S298 (cal/mol*K) = -4.01
G298 (kcal/mol) = -64.05
! Template reaction: Disproportionation ! Flux pairs: C2H2(233), C2H2O(276); C2H3O(374), C2H3(183); ! Estimated using an average for rate rule [Y_1centerbirad;C/H2/Nd_Csrad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation C2H2(233)+C2H3O(374)=C2H2O(276)+C2H3(183) 3.620000e+12 0.000 0.000
983. C2H2(235) + C2H3O(374) ⇔ C2H2O(276) + C2H3(183) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+6.7+6.6+6.6
Arrhenius(A=(4.6e+13,'cm^3/(mol*s)','*|/',1.7), n=-0.32, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 20 used for Y_rad;C/H2/Nd_Csrad Exact match found for rate rule [Y_rad;C/H2/Nd_Csrad] Euclidian distance = 0 Multiplied by reaction path degeneracy 4.0 family: Disproportionation""")
H298 (kcal/mol) = -50.01
S298 (cal/mol*K) = -5.00
G298 (kcal/mol) = -48.52
! Template reaction: Disproportionation ! From training reaction 20 used for Y_rad;C/H2/Nd_Csrad ! Exact match found for rate rule [Y_rad;C/H2/Nd_Csrad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 4.0 ! family: Disproportionation C2H2(235)+C2H3O(374)=C2H2O(276)+C2H3(183) 4.600000e+13 -0.320 0.000
984. C2HO(372) + C2H4(165) ⇔ C2H2O(276) + C2H3(183) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+7.3+7.6+7.8
Arrhenius(A=(18.2301,'m^3/(mol*s)'), n=1.92811, Ea=(-4.76984,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;XH_s_Rbirad] for rate rule [Cd_rad/NonDeO;CH_s_Rbirad] Euclidian distance = 3.1622776601683795 Multiplied by reaction path degeneracy 3.0 family: Disproportionation""")
H298 (kcal/mol) = -72.30
S298 (cal/mol*K) = -9.79
G298 (kcal/mol) = -69.38
! Template reaction: Disproportionation ! Estimated using template [Y_rad;XH_s_Rbirad] for rate rule [Cd_rad/NonDeO;CH_s_Rbirad] ! Euclidian distance = 3.1622776601683795 ! Multiplied by reaction path degeneracy 3.0 ! family: Disproportionation C2HO(372)+C2H4(165)=C2H2O(276)+C2H3(183) 1.823005e+07 1.928 -1.140
985. C2H2O(276) + C2H3(183) ⇔ C2HO(372) + C2H4(166) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.6+3.9+5.0+5.7
Arrhenius(A=(5.01262e-08,'m^3/(mol*s)'), n=4.11267, Ea=(21.5299,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cd_sec;Cd_Cd\H2_pri_rad] for rate rule [Cd/H/NonDeO;Cd_Cd\H2_pri_rad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: H_Abstraction""")
H298 (kcal/mol) = -1.88
S298 (cal/mol*K) = 3.61
G298 (kcal/mol) = -2.96
! Template reaction: H_Abstraction ! Flux pairs: C2H3(183), C2H4(166); C2H2O(276), C2HO(372); ! Estimated using template [Cd_sec;Cd_Cd\H2_pri_rad] for rate rule [Cd/H/NonDeO;Cd_Cd\H2_pri_rad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: H_Abstraction C2H2O(276)+C2H3(183)=C2HO(372)+C2H4(166) 5.012624e-02 4.113 5.146
986. C2H2O(276) + C2H3(183) ⇔ C4H5O(395) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.6+5.0+5.6+6.0
Arrhenius(A=(0.0262006,'m^3/(mol*s)'), n=2.40999, Ea=(12.7705,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Cd_R;CdsJ-H] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond""")
H298 (kcal/mol) = -63.65
S298 (cal/mol*K) = -36.14
G298 (kcal/mol) = -52.88
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C2H3(183), C4H5O(395); C2H2O(276), C4H5O(395); ! Estimated using an average for rate rule [Cd_R;CdsJ-H] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: R_Addition_MultipleBond C2H2O(276)+C2H3(183)=C4H5O(395) 2.620056e+04 2.410 3.052
987. C4H4O(396) ⇔ C#C(234) + C2H2O(276) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -13.20
S298 (cal/mol*K) = 26.17
G298 (kcal/mol) = -21.00
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C4H4O(396), C2H2O(276); C4H4O(396), C#C(234); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission C4H4O(396)=C#C(234)+C2H2O(276) 5.000000e+12 0.000 0.000
988. C2H(246) + C2H3O(374) ⇔ C#C(234) + C2H2O(276) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+7.1+7.1+7.1
Arrhenius(A=(1.206e+13,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 31 used for Ct_rad/Ct;C/H2/Nd_Csrad Exact match found for rate rule [Ct_rad/Ct;C/H2/Nd_Csrad] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -71.51
S298 (cal/mol*K) = -8.47
G298 (kcal/mol) = -68.99
! Template reaction: Disproportionation ! Flux pairs: C2H(246), C2H2O(276); C2H3O(374), C#C(234); ! From training reaction 31 used for Ct_rad/Ct;C/H2/Nd_Csrad ! Exact match found for rate rule [Ct_rad/Ct;C/H2/Nd_Csrad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation C2H(246)+C2H3O(374)=C#C(234)+C2H2O(276) 1.206000e+13 0.000 0.000
989. C2HO(372) + C2H3(183) ⇔ C#C(234) + C2H2O(276) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.5+6.8+7.0+7.2
Arrhenius(A=(8.20464,'m^3/(mol*s)'), n=1.87713, Ea=(-4.66621,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;Cds/H2_d_Rrad] for rate rule [Cd_rad/NonDeO;Cds/H2_d_Crad] Euclidian distance = 3.1622776601683795 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -74.98
S298 (cal/mol*K) = -16.35
G298 (kcal/mol) = -70.10
! Template reaction: Disproportionation ! Estimated using template [Y_rad;Cds/H2_d_Rrad] for rate rule [Cd_rad/NonDeO;Cds/H2_d_Crad] ! Euclidian distance = 3.1622776601683795 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation C2HO(372)+C2H3(183)=C#C(234)+C2H2O(276) 8.204641e+06 1.877 -1.115
990. S(359) ⇔ C2H2O(276) + C2H2O(255) Cyclic_Ether_Formation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.4+9.3+10.6+11.3
Arrhenius(A=(7.76368e+13,'s^-1'), n=-0.182188, Ea=(76.9763,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R2OO;Y_rad_intra;OOR] for rate rule [R2OO_D;Cd_pri_rad_in;OOR] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 2.0 family: Cyclic_Ether_Formation""")
H298 (kcal/mol) = -42.22
S298 (cal/mol*K) = 25.10
G298 (kcal/mol) = -49.70
! Template reaction: Cyclic_Ether_Formation ! Flux pairs: S(359), C2H2O(255); S(359), C2H2O(276); ! Estimated using template [R2OO;Y_rad_intra;OOR] for rate rule [R2OO_D;Cd_pri_rad_in;OOR] ! Euclidian distance = 2.23606797749979 ! Multiplied by reaction path degeneracy 2.0 ! family: Cyclic_Ether_Formation S(359)=C2H2O(276)+C2H2O(255) 7.763684e+13 -0.182 18.398
991. C2HO(281) + C2H3O(374) ⇔ C2H2O(276) + C2H2O(255) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.6+6.6+6.6+6.6
Arrhenius(A=(3.62e+12,'cm^3/(mol*s)','*|/',5), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using an average for rate rule [Y_1centerbirad;C/H2/Nd_Csrad] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -55.13
S298 (cal/mol*K) = -3.04
G298 (kcal/mol) = -54.23
! Template reaction: Disproportionation ! Flux pairs: C2HO(281), C2H2O(276); C2H3O(374), C2H2O(255); ! Estimated using an average for rate rule [Y_1centerbirad;C/H2/Nd_Csrad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation C2HO(281)+C2H3O(374)=C2H2O(276)+C2H2O(255) 3.620000e+12 0.000 0.000
992. C2HO(284) + C2H3O(374) ⇔ C2H2O(276) + C2H2O(255) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.5+6.4+6.3+6.3
Arrhenius(A=(2.3e+13,'cm^3/(mol*s)','*|/',1.7), n=-0.32, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 20 used for Y_rad;C/H2/Nd_Csrad Exact match found for rate rule [Y_rad;C/H2/Nd_Csrad] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -39.24
S298 (cal/mol*K) = -9.86
G298 (kcal/mol) = -36.31
! Template reaction: Disproportionation ! From training reaction 20 used for Y_rad;C/H2/Nd_Csrad ! Exact match found for rate rule [Y_rad;C/H2/Nd_Csrad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation C2HO(284)+C2H3O(374)=C2H2O(276)+C2H2O(255) 2.300000e+13 -0.320 0.000
993. C2HO(372) + C2H3O(287) ⇔ C2H2O(276) + C2H2O(255) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+7.1+7.4+7.6
Arrhenius(A=(12.1534,'m^3/(mol*s)'), n=1.92811, Ea=(-4.76984,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;XH_s_Rbirad] for rate rule [Cd_rad/NonDeO;CH_s_Rbirad] Euclidian distance = 3.1622776601683795 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -104.27
S298 (cal/mol*K) = -16.63
G298 (kcal/mol) = -99.31
! Template reaction: Disproportionation ! Estimated using template [Y_rad;XH_s_Rbirad] for rate rule [Cd_rad/NonDeO;CH_s_Rbirad] ! Euclidian distance = 3.1622776601683795 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation C2HO(372)+C2H3O(287)=C2H2O(276)+C2H2O(255) 1.215337e+07 1.928 -1.140
994. C2HO(372) + C2H3O(252) ⇔ C2H2O(276) + C2H2O(255) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.1+5.3+5.6+5.9
Arrhenius(A=(4.375e-07,'m^3/(mol*s)'), n=3.59, Ea=(-16.8615,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O_sec;Cd_sec_rad] for rate rule [O/H/OneDeC;Cd_rad/NonDeO] Euclidian distance = 2.23606797749979 family: H_Abstraction""")
H298 (kcal/mol) = -23.73
S298 (cal/mol*K) = -6.97
G298 (kcal/mol) = -21.66
! Template reaction: H_Abstraction ! Flux pairs: C2H3O(252), C2H2O(255); C2HO(372), C2H2O(276); ! Estimated using template [O_sec;Cd_sec_rad] for rate rule [O/H/OneDeC;Cd_rad/NonDeO] ! Euclidian distance = 2.23606797749979 ! family: H_Abstraction C2HO(372)+C2H3O(252)=C2H2O(276)+C2H2O(255) 4.375000e-01 3.590 -4.030
995. C2H2O(276) + C2H2O(255) ⇔ C2HO(372) + C2H3O(288) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.6+3.9+5.0+5.7
Arrhenius(A=(5.01262e-08,'m^3/(mol*s)'), n=4.11267, Ea=(21.5299,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cd_sec;Cd_pri_rad] for rate rule [Cd/H/NonDeO;Cd_pri_rad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: H_Abstraction""")
H298 (kcal/mol) = -1.88
S298 (cal/mol*K) = 6.37
G298 (kcal/mol) = -3.78
! Template reaction: H_Abstraction ! Flux pairs: C2H2O(255), C2H3O(288); C2H2O(276), C2HO(372); ! Estimated using template [Cd_sec;Cd_pri_rad] for rate rule [Cd/H/NonDeO;Cd_pri_rad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: H_Abstraction C2H2O(276)+C2H2O(255)=C2HO(372)+C2H3O(288) 5.012624e-02 4.113 5.146
996. C2H2O(276) + C2H2O(255) ⇔ S(397) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.0+3.5+4.5+5.1
Arrhenius(A=(0.246938,'m^3/(mol*s)'), n=2.00579, Ea=(36.0234,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Cd_R;CJ] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond""")
H298 (kcal/mol) = -63.65
S298 (cal/mol*K) = -36.14
G298 (kcal/mol) = -52.88
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C2H2O(255), S(397); C2H2O(276), S(397); ! Estimated using an average for rate rule [Cd_R;CJ] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: R_Addition_MultipleBond C2H2O(276)+C2H2O(255)=S(397) 2.469376e+05 2.006 8.610
997. C2H2O(276) + C2H2O(255) ⇔ S(398) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.9+2.3+3.3+3.8
Arrhenius(A=(2.6e+11,'cm^3/(mol*s)'), n=0, Ea=(60.12,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using an average for rate rule [Cd_R;O_rad/OneDe] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond""")
H298 (kcal/mol) = -35.03
S298 (cal/mol*K) = -37.76
G298 (kcal/mol) = -23.78
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C2H2O(255), S(398); C2H2O(276), S(398); ! Estimated using an average for rate rule [Cd_R;O_rad/OneDe] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: R_Addition_MultipleBond C2H2O(276)+C2H2O(255)=S(398) 2.600000e+11 0.000 14.369
998. S(399) ⇔ C2H2O(276) + C2H2O(255) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -43.49
S298 (cal/mol*K) = 30.17
G298 (kcal/mol) = -52.48
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(399), C2H2O(276); S(399), C2H2O(255); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(399)=C2H2O(276)+C2H2O(255) 5.000000e+12 0.000 0.000
999. S(400) ⇔ C2H2O(276) + C2H2O(255) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -35.64
S298 (cal/mol*K) = 28.51
G298 (kcal/mol) = -44.13
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(400), C2H2O(276); S(400), C2H2O(255); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(400)=C2H2O(276)+C2H2O(255) 5.000000e+12 0.000 0.000
1000. C2HO(372) + C2H3O(289) ⇔ C2H2O(276) + C2H2O(255) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.5+7.5+7.5+7.5
Arrhenius(A=(3.01e+13,'cm^3/(mol*s)','*|/',2.5), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [Cd_rad;O_Csrad] for rate rule [Cd_rad/NonDeO;O_Csrad] Euclidian distance = 2.0 family: Disproportionation""")
H298 (kcal/mol) = -93.80
S298 (cal/mol*K) = -16.64
G298 (kcal/mol) = -88.84
! Template reaction: Disproportionation ! Estimated using template [Cd_rad;O_Csrad] for rate rule [Cd_rad/NonDeO;O_Csrad] ! Euclidian distance = 2.0 ! family: Disproportionation C2HO(372)+C2H3O(289)=C2H2O(276)+C2H2O(255) 3.010000e+13 0.000 0.000
1001. S(401) ⇔ C2H2O(276) + C2H2O(276) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+9.9+10.8+11.3
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(54.1033,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission Ea raised from 0.0 to 54.1 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 13.77
S298 (cal/mol*K) = 34.28
G298 (kcal/mol) = 3.56
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(401), C2H2O(276); S(401), C2H2O(276); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission ! Ea raised from 0.0 to 54.1 kJ/mol to match endothermicity of reaction. S(401)=C2H2O(276)+C2H2O(276) 5.000000e+12 0.000 12.931
1002. C2HO(372) + C2H3O(374) ⇔ C2H2O(276) + C2H2O(276) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.4+6.4+6.4
Arrhenius(A=(2.42e+12,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [Cd_rad;C/H2/Nd_Csrad] for rate rule [Cd_rad/NonDeO;C/H2/Nd_Csrad] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -48.13
S298 (cal/mol*K) = -12.74
G298 (kcal/mol) = -44.34
! Template reaction: Disproportionation ! Flux pairs: C2HO(372), C2H2O(276); C2H3O(374), C2H2O(276); ! Estimated using template [Cd_rad;C/H2/Nd_Csrad] for rate rule [Cd_rad/NonDeO;C/H2/Nd_Csrad] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation C2HO(372)+C2H3O(374)=C2H2O(276)+C2H2O(276) 2.420000e+12 0.000 0.000
1003. H(6) + C2HO(283) ⇔ C2H2O(282) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.9+8.0+8.0+8.1
Arrhenius(A=(1.1386e+07,'m^3/(mol*s)'), n=0.308956, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-1.11188672232, var=3.33851088254, Tref=1000.0, N=3, correlation='Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_Sp-3R!H=2CCNNOO_N-3R!H->O_Ext-3CS-R',), comment="""BM rule fitted to 2 training reactions at node Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_Sp-3R!H=2CCNNOO_N-3R!H->O_Ext-3CS-R Total Standard Deviation in ln(k): 6.45665544921 Exact match found for rate rule [Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_Sp-3R!H=2CCNNOO_N-3R!H->O_Ext-3CS-R] Euclidian distance = 0 family: R_Recombination""")
H298 (kcal/mol) = -111.20
S298 (cal/mol*K) = -30.19
G298 (kcal/mol) = -102.20
! Template reaction: R_Recombination ! Flux pairs: C2HO(283), C2H2O(282); H(6), C2H2O(282); ! BM rule fitted to 2 training reactions at node Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_Sp-3R!H=2CCNNOO_N-3R!H->O_Ext-3CS-R ! Total Standard Deviation in ln(k): 6.45665544921 ! Exact match found for rate rule [Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_Sp-3R!H=2CCNNOO_N-3R!H->O_Ext-3CS-R] ! Euclidian distance = 0 ! family: R_Recombination H(6)+C2HO(283)=C2H2O(282) 1.138600e+13 0.309 0.000
1004. C2H2O(402) ⇔ C2H2O(282) Singlet_Carbene_Intra_Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.9+8.6+9.4+9.7
Arrhenius(A=(6.14647e+14,'s^-1'), n=-1.07844, Ea=(56.8484,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [CsJ2-C;singletcarbene;CH] for rate rule [CsJ2-C;CsJ2H;CH] Euclidian distance = 1.0 family: Singlet_Carbene_Intra_Disproportionation""")
H298 (kcal/mol) = -79.52
S298 (cal/mol*K) = -8.36
G298 (kcal/mol) = -77.03
! Template reaction: Singlet_Carbene_Intra_Disproportionation ! Flux pairs: C2H2O(402), C2H2O(282); ! Estimated using template [CsJ2-C;singletcarbene;CH] for rate rule [CsJ2-C;CsJ2H;CH] ! Euclidian distance = 1.0 ! family: Singlet_Carbene_Intra_Disproportionation C2H2O(402)=C2H2O(282) 6.146469e+14 -1.078 13.587
1005. CH3(5) + C2H3O(403) ⇔ methane(1) + C2H2O(282) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.6+6.5+6.4+6.4
Arrhenius(A=(1.69258e+07,'m^3/(mol*s)'), n=-0.25, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cs_rad;O_Rrad] for rate rule [C_methyl;O_Cdrad] Euclidian distance = 1.4142135623730951 family: Disproportionation""")
H298 (kcal/mol) = -84.60
S298 (cal/mol*K) = -11.40
G298 (kcal/mol) = -81.20
! Template reaction: Disproportionation ! Flux pairs: CH3(5), methane(1); C2H3O(403), C2H2O(282); ! Estimated using template [Cs_rad;O_Rrad] for rate rule [C_methyl;O_Cdrad] ! Euclidian distance = 1.4142135623730951 ! family: Disproportionation CH3(5)+C2H3O(403)=methane(1)+C2H2O(282) 1.692576e+13 -0.250 0.000
1007. CH3(5) + C2H3O(288) ⇔ methane(1) + C2H2O(282) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.9+5.2+5.7+5.9
Arrhenius(A=(3.35407e+06,'m^3/(mol*s)'), n=0, Ea=(25.104,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cs_rad;Cdpri_Rrad] for rate rule [C_methyl;Cdpri_Orad] Euclidian distance = 1.4142135623730951 family: Disproportionation""")
H298 (kcal/mol) = -60.86
S298 (cal/mol*K) = -5.81
G298 (kcal/mol) = -59.13
! Template reaction: Disproportionation ! Estimated using template [Cs_rad;Cdpri_Rrad] for rate rule [C_methyl;Cdpri_Orad] ! Euclidian distance = 1.4142135623730951 ! family: Disproportionation CH3(5)+C2H3O(288)=methane(1)+C2H2O(282) 3.354068e+12 0.000 6.000
1008. HO2(7) + C2HO(283) ⇔ oxygen(2) + C2H2O(282) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -4.8+0.8+3.0+4.2
Arrhenius(A=(2.05168e-08,'m^3/(mol*s)'), n=4.2608, Ea=(82.6916,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [X_H;Cd_Cdd_rad/H] for rate rule [Orad_O_H;Cd_Cdd_rad/H] Euclidian distance = 2.0 family: H_Abstraction""")
H298 (kcal/mol) = -59.53
S298 (cal/mol*K) = -8.48
G298 (kcal/mol) = -57.00
! Template reaction: H_Abstraction ! Flux pairs: HO2(7), oxygen(2); C2HO(283), C2H2O(282); ! Estimated using template [X_H;Cd_Cdd_rad/H] for rate rule [Orad_O_H;Cd_Cdd_rad/H] ! Euclidian distance = 2.0 ! family: H_Abstraction HO2(7)+C2HO(283)=oxygen(2)+C2H2O(282) 2.051684e-02 4.261 19.764
1009. oxygen(2) + C2H2O(282) ⇔ S(405) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -43.1-18.5-10.1-5.8
Arrhenius(A=(0.000167406,'m^3/(mol*s)'), n=2.98833, Ea=(453.602,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R_R;O2b] for rate rule [Od_Cdd;O2b] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond Ea raised from 448.3 to 453.6 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 107.14
S298 (cal/mol*K) = -17.35
G298 (kcal/mol) = 112.31
! Template reaction: R_Addition_MultipleBond ! Flux pairs: oxygen(2), S(405); C2H2O(282), S(405); ! Estimated using template [R_R;O2b] for rate rule [Od_Cdd;O2b] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: R_Addition_MultipleBond ! Ea raised from 448.3 to 453.6 kJ/mol to match endothermicity of reaction. oxygen(2)+C2H2O(282)=S(405) 1.674057e+02 2.988 108.414
1010. oxygen(2) + C2H2O(282) ⇔ S(406) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -6.5+0.6+3.1+4.4
Arrhenius(A=(7.18822,'m^3/(mol*s)'), n=2.04192, Ea=(123.046,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cds-HH_Ck;YJ] for rate rule [Cds-HH_Ck;O2b] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond Ea raised from 118.9 to 123.0 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 28.41
S298 (cal/mol*K) = -25.10
G298 (kcal/mol) = 35.89
! Template reaction: R_Addition_MultipleBond ! Flux pairs: oxygen(2), S(406); C2H2O(282), S(406); ! Estimated using template [Cds-HH_Ck;YJ] for rate rule [Cds-HH_Ck;O2b] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: R_Addition_MultipleBond ! Ea raised from 118.9 to 123.0 kJ/mol to match endothermicity of reaction. oxygen(2)+C2H2O(282)=S(406) 7.188218e+06 2.042 29.409
1012. CH2(T)(8) + C2H3O(403) ⇔ CH3(5) + C2H2O(282) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.1+6.1+6.1+6.1
Arrhenius(A=(1.21e+12,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [CH2_triplet;O_Rrad] for rate rule [CH2_triplet;O_Cdrad] Euclidian distance = 1.0 family: Disproportionation""")
H298 (kcal/mol) = -90.56
S298 (cal/mol*K) = -9.77
G298 (kcal/mol) = -87.65
! Template reaction: Disproportionation ! Flux pairs: CH2(T)(8), CH3(5); C2H3O(403), C2H2O(282); ! Estimated using template [CH2_triplet;O_Rrad] for rate rule [CH2_triplet;O_Cdrad] ! Euclidian distance = 1.0 ! family: Disproportionation CH2(T)(8)+C2H3O(403)=CH3(5)+C2H2O(282) 1.210000e+12 0.000 0.000
1014. CH2(T)(8) + C2H3O(288) ⇔ CH3(5) + C2H2O(282) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.6+6.6+6.6+6.6
Arrhenius(A=(4.03965e+06,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [CH2_triplet;XH_s_Rrad] for rate rule [CH2_triplet;Cdpri_Orad] Euclidian distance = 2.0 family: Disproportionation""")
H298 (kcal/mol) = -66.82
S298 (cal/mol*K) = -4.18
G298 (kcal/mol) = -65.58
! Template reaction: Disproportionation ! Estimated using template [CH2_triplet;XH_s_Rrad] for rate rule [CH2_triplet;Cdpri_Orad] ! Euclidian distance = 2.0 ! family: Disproportionation CH2(T)(8)+C2H3O(288)=CH3(5)+C2H2O(282) 4.039648e+12 0.000 0.000
1015. CH3(5) + C2H2O(282) ⇔ methane(1) + C2HO(283) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.2+3.7+4.7+5.4
Arrhenius(A=(14.26,'cm^3/(mol*s)'), n=3.317, Ea=(27.6562,'kJ/mol'), T0=(1,'K'), comment="""From training reaction 251 used for Cd_Cdd/H2;C_methyl Exact match found for rate rule [Cd_Cdd/H2;C_methyl] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: H_Abstraction""")
H298 (kcal/mol) = 6.39
S298 (cal/mol*K) = 0.87
G298 (kcal/mol) = 6.13
! Template reaction: H_Abstraction ! Flux pairs: CH3(5), methane(1); C2H2O(282), C2HO(283); ! From training reaction 251 used for Cd_Cdd/H2;C_methyl ! Exact match found for rate rule [Cd_Cdd/H2;C_methyl] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: H_Abstraction CH3(5)+C2H2O(282)=methane(1)+C2HO(283) 1.426000e+01 3.317 6.610
1016. CH3(5) + C2H2O(282) ⇔ C3H5O(408) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.6+4.0+5.0+5.6
Arrhenius(A=(0.0105592,'m^3/(mol*s)'), n=2.55208, Ea=(31.338,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R_R;CsJ-HHH] for rate rule [Od_Cdd;CsJ-HHH] Euclidian distance = 2.0 family: R_Addition_MultipleBond""")
H298 (kcal/mol) = 2.09
S298 (cal/mol*K) = -29.55
G298 (kcal/mol) = 10.90
! Template reaction: R_Addition_MultipleBond ! Flux pairs: CH3(5), C3H5O(408); C2H2O(282), C3H5O(408); ! Estimated using template [R_R;CsJ-HHH] for rate rule [Od_Cdd;CsJ-HHH] ! Euclidian distance = 2.0 ! family: R_Addition_MultipleBond CH3(5)+C2H2O(282)=C3H5O(408) 1.055923e+04 2.552 7.490
1017. C3H5O(409) ⇔ CH3(5) + C2H2O(282) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -4.9+4.5+7.8+9.5
Arrhenius(A=(2.977e+09,'s^-1'), n=1.37, Ea=(41.408,'kcal/mol'), T0=(1,'K'), comment="""Matched reaction 209 C3H5O-2 <=> C2H2O-2 + CH3 in R_Addition_MultipleBond/training This reaction matched rate rule [Cds-HH_Ck;CsJ-HHH] family: R_Addition_MultipleBond""")
H298 (kcal/mol) = 30.14
S298 (cal/mol*K) = 27.85
G298 (kcal/mol) = 21.84
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C3H5O(409), CH3(5); C3H5O(409), C2H2O(282); ! Matched reaction 209 C3H5O-2 <=> C2H2O-2 + CH3 in R_Addition_MultipleBond/training ! This reaction matched rate rule [Cds-HH_Ck;CsJ-HHH] ! family: R_Addition_MultipleBond C3H5O(409)=CH3(5)+C2H2O(282) 2.977000e+09 1.370 41.408
1018. C3H5O(410) ⇔ CH3(5) + C2H2O(282) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -4.1+5.1+8.2+9.7
Arrhenius(A=(2.022e+12,'s^-1'), n=0.577, Ea=(41.055,'kcal/mol'), T0=(1,'K'), comment="""Matched reaction 210 C3H5O-3 <=> C2H2O + CH3 in R_Addition_MultipleBond/training This reaction matched rate rule [Ck_O;CsJ-HHH] family: R_Addition_MultipleBond""")
H298 (kcal/mol) = 36.72
S298 (cal/mol*K) = 31.77
G298 (kcal/mol) = 27.26
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C3H5O(410), CH3(5); C3H5O(410), C2H2O(282); ! Matched reaction 210 C3H5O-3 <=> C2H2O + CH3 in R_Addition_MultipleBond/training ! This reaction matched rate rule [Ck_O;CsJ-HHH] ! family: R_Addition_MultipleBond C3H5O(410)=CH3(5)+C2H2O(282) 2.022000e+12 0.577 41.055
1019. oxygen(2) + C2H3O(403) ⇔ HO2(7) + C2H2O(282) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+7.1+7.1+7.1
Arrhenius(A=(1.14418e+13,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), comment="""Estimated using template [O2b;O_Rrad] for rate rule [O2b;O_Cdrad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -31.46
S298 (cal/mol*K) = -3.79
G298 (kcal/mol) = -30.33
! Template reaction: Disproportionation ! Flux pairs: oxygen(2), HO2(7); C2H3O(403), C2H2O(282); ! Estimated using template [O2b;O_Rrad] for rate rule [O2b;O_Cdrad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation oxygen(2)+C2H3O(403)=HO2(7)+C2H2O(282) 1.144180e+13 0.000 0.000
1021. oxygen(2) + C2H3O(288) ⇔ HO2(7) + C2H2O(282) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.2+3.1+4.1+4.6
Arrhenius(A=(1.2044e+12,'cm^3/(mol*s)'), n=0, Ea=(56.6932,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [O2b;Cdpri_Rrad] for rate rule [O2b;Cdpri_Orad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -7.73
S298 (cal/mol*K) = 1.80
G298 (kcal/mol) = -8.27
! Template reaction: Disproportionation ! Estimated using template [O2b;Cdpri_Rrad] for rate rule [O2b;Cdpri_Orad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation oxygen(2)+C2H3O(288)=HO2(7)+C2H2O(282) 1.204400e+12 0.000 13.550
1022. S(411) ⇔ HO2(7) + C2H2O(282) HO2_Elimination_from_PeroxyRadical
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.0+5.4+7.9+9.2
Arrhenius(A=(9.58174e+10,'s^-1'), n=0.573333, Ea=(139.369,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [R2OO] Euclidian distance = 0 family: HO2_Elimination_from_PeroxyRadical""")
H298 (kcal/mol) = 8.92
S298 (cal/mol*K) = 31.94
G298 (kcal/mol) = -0.60
! Template reaction: HO2_Elimination_from_PeroxyRadical ! Flux pairs: S(411), HO2(7); S(411), C2H2O(282); ! Estimated using an average for rate rule [R2OO] ! Euclidian distance = 0 ! family: HO2_Elimination_from_PeroxyRadical S(411)=HO2(7)+C2H2O(282) 9.581740e+10 0.573 33.310
1023. S(412) ⇔ HO2(7) + C2H2O(282) HO2_Elimination_from_PeroxyRadical
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.1+6.4+8.5+9.6
Arrhenius(A=(6.38e+12,'s^-1','*|/',5), n=0, Ea=(123.219,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(600,'K'), comment="""From training reaction 14 used for R2OO_O Exact match found for rate rule [R2OO_O] Euclidian distance = 0 family: HO2_Elimination_from_PeroxyRadical""")
H298 (kcal/mol) = -3.99
S298 (cal/mol*K) = 32.35
G298 (kcal/mol) = -13.63
! Template reaction: HO2_Elimination_from_PeroxyRadical ! Flux pairs: S(412), HO2(7); S(412), C2H2O(282); ! From training reaction 14 used for R2OO_O ! Exact match found for rate rule [R2OO_O] ! Euclidian distance = 0 ! family: HO2_Elimination_from_PeroxyRadical S(412)=HO2(7)+C2H2O(282) 6.380000e+12 0.000 29.450
1025. OO(11) + C2HO(283) ⇔ HO2(7) + C2H2O(282) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.2+6.0+6.3+6.5
Arrhenius(A=(1.32288e-06,'m^3/(mol*s)'), n=3.555, Ea=(-24.0789,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [H2O2;Cd_rad] for rate rule [H2O2;Cd_Cdd_rad/H] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: H_Abstraction""")
H298 (kcal/mol) = -26.07
S298 (cal/mol*K) = -3.69
G298 (kcal/mol) = -24.97
! Template reaction: H_Abstraction ! Flux pairs: OO(11), HO2(7); C2HO(283), C2H2O(282); ! Estimated using template [H2O2;Cd_rad] for rate rule [H2O2;Cd_Cdd_rad/H] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: H_Abstraction OO(11)+C2HO(283)=HO2(7)+C2H2O(282) 1.322876e+00 3.555 -5.755
1026. HO2(7) + C2H2O(282) ⇔ S(414) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -27.8-11.2-5.4-2.4
Arrhenius(A=(3.59907e-05,'m^3/(mol*s)'), n=2.99445, Ea=(301.167,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R_R;OJ-O2s] for rate rule [Od_Cdd;OJ-O2s] Euclidian distance = 2.0 family: R_Addition_MultipleBond Ea raised from 295.4 to 301.2 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 70.61
S298 (cal/mol*K) = -23.29
G298 (kcal/mol) = 77.55
! Template reaction: R_Addition_MultipleBond ! Flux pairs: HO2(7), S(414); C2H2O(282), S(414); ! Estimated using template [R_R;OJ-O2s] for rate rule [Od_Cdd;OJ-O2s] ! Euclidian distance = 2.0 ! family: R_Addition_MultipleBond ! Ea raised from 295.4 to 301.2 kJ/mol to match endothermicity of reaction. HO2(7)+C2H2O(282)=S(414) 3.599070e+01 2.994 71.981
1027. HO2(7) + C2H2O(282) ⇔ S(415) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.3+3.4+4.3+4.8
Arrhenius(A=(3.59907e-05,'m^3/(mol*s)'), n=2.99445, Ea=(22.7248,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cd_R;OJ-O2s] for rate rule [Cds-HH_Ck;OJ-O2s] Euclidian distance = 3.0 family: R_Addition_MultipleBond""")
H298 (kcal/mol) = -8.12
S298 (cal/mol*K) = -31.04
G298 (kcal/mol) = 1.13
! Template reaction: R_Addition_MultipleBond ! Flux pairs: HO2(7), S(415); C2H2O(282), S(415); ! Estimated using template [Cd_R;OJ-O2s] for rate rule [Cds-HH_Ck;OJ-O2s] ! Euclidian distance = 3.0 ! family: R_Addition_MultipleBond HO2(7)+C2H2O(282)=S(415) 3.599070e+01 2.994 5.431
1029. CH2O2(18) + C2H3O(403) ⇔ CH3O2(12) + C2H2O(282) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.7+6.7+6.7+6.7
Arrhenius(A=(4.82e+12,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [C_rad/H2/O;O_Rrad] for rate rule [C_rad/H2/O;O_Cdrad] Euclidian distance = 1.0 family: Disproportionation""")
H298 (kcal/mol) = -78.70
S298 (cal/mol*K) = -8.79
G298 (kcal/mol) = -76.08
! Template reaction: Disproportionation ! Flux pairs: CH2O2(18), CH3O2(12); C2H3O(403), C2H2O(282); ! Estimated using template [C_rad/H2/O;O_Rrad] for rate rule [C_rad/H2/O;O_Cdrad] ! Euclidian distance = 1.0 ! family: Disproportionation CH2O2(18)+C2H3O(403)=CH3O2(12)+C2H2O(282) 4.820000e+12 0.000 0.000
1030. CH2O2(18) + C2H3O(404) ⇔ CH3O2(12) + C2H2O(282) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.9+6.9+6.9+6.9
Arrhenius(A=(8.67e+12,'cm^3/(mol*s)','*|/',5), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [C_rad/H2/O;Cmethyl_Rrad] for rate rule [C_rad/H2/O;Cmethyl_COrad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 3.0 family: Disproportionation""")
H298 (kcal/mol) = -55.30
S298 (cal/mol*K) = -7.28
G298 (kcal/mol) = -53.13
! Template reaction: Disproportionation ! Estimated using template [C_rad/H2/O;Cmethyl_Rrad] for rate rule [C_rad/H2/O;Cmethyl_COrad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 3.0 ! family: Disproportionation CH2O2(18)+C2H3O(404)=CH3O2(12)+C2H2O(282) 8.670000e+12 0.000 0.000
1031. CH2O2(18) + C2H3O(288) ⇔ CH3O2(12) + C2H2O(282) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.8+4.1+4.6+4.8
Arrhenius(A=(285071,'m^3/(mol*s)'), n=0, Ea=(25.104,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C_pri_rad;Cdpri_Rrad] for rate rule [C_rad/H2/O;Cdpri_Orad] Euclidian distance = 1.4142135623730951 family: Disproportionation""")
H298 (kcal/mol) = -54.96
S298 (cal/mol*K) = -3.20
G298 (kcal/mol) = -54.01
! Template reaction: Disproportionation ! Estimated using template [C_pri_rad;Cdpri_Rrad] for rate rule [C_rad/H2/O;Cdpri_Orad] ! Euclidian distance = 1.4142135623730951 ! family: Disproportionation CH2O2(18)+C2H3O(288)=CH3O2(12)+C2H2O(282) 2.850705e+11 0.000 6.000
1032. COO(15) + C2HO(283) ⇔ CH3O2(12) + C2H2O(282) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.9+5.7+5.9+6.2
Arrhenius(A=(6.61438e-07,'m^3/(mol*s)'), n=3.555, Ea=(-24.0789,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O/H/NonDeO;Cd_rad] for rate rule [O/H/NonDeO;Cd_Cdd_rad/H] Euclidian distance = 2.0 family: H_Abstraction""")
H298 (kcal/mol) = -23.00
S298 (cal/mol*K) = -2.55
G298 (kcal/mol) = -22.24
! Template reaction: H_Abstraction ! Flux pairs: COO(15), CH3O2(12); C2HO(283), C2H2O(282); ! Estimated using template [O/H/NonDeO;Cd_rad] for rate rule [O/H/NonDeO;Cd_Cdd_rad/H] ! Euclidian distance = 2.0 ! family: H_Abstraction COO(15)+C2HO(283)=CH3O2(12)+C2H2O(282) 6.614378e-01 3.555 -5.755
1033. CH3O2(12) + C2H2O(282) ⇔ S(417) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -26.5-10.5-5.0-2.1
Arrhenius(A=(3.59907e-05,'m^3/(mol*s)'), n=2.99445, Ea=(288.409,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R_R;OJ-O2s] for rate rule [Od_Cdd;OJ-O2s] Euclidian distance = 2.0 family: R_Addition_MultipleBond Ea raised from 282.6 to 288.4 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 67.54
S298 (cal/mol*K) = -24.43
G298 (kcal/mol) = 74.82
! Template reaction: R_Addition_MultipleBond ! Flux pairs: CH3O2(12), S(417); C2H2O(282), S(417); ! Estimated using template [R_R;OJ-O2s] for rate rule [Od_Cdd;OJ-O2s] ! Euclidian distance = 2.0 ! family: R_Addition_MultipleBond ! Ea raised from 282.6 to 288.4 kJ/mol to match endothermicity of reaction. CH3O2(12)+C2H2O(282)=S(417) 3.599070e+01 2.994 68.931
1034. CH3O2(12) + C2H2O(282) ⇔ S(418) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.3+3.4+4.3+4.8
Arrhenius(A=(3.59907e-05,'m^3/(mol*s)'), n=2.99445, Ea=(22.7248,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cd_R;OJ-O2s] for rate rule [Cds-HH_Ck;OJ-O2s] Euclidian distance = 3.0 family: R_Addition_MultipleBond""")
H298 (kcal/mol) = -11.19
S298 (cal/mol*K) = -32.18
G298 (kcal/mol) = -1.60
! Template reaction: R_Addition_MultipleBond ! Flux pairs: CH3O2(12), S(418); C2H2O(282), S(418); ! Estimated using template [Cd_R;OJ-O2s] for rate rule [Cds-HH_Ck;OJ-O2s] ! Euclidian distance = 3.0 ! family: R_Addition_MultipleBond CH3O2(12)+C2H2O(282)=S(418) 3.599070e+01 2.994 5.431
1035. CH3O2(12) + C2H2O(282) ⇔ S(419) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.3+3.4+4.3+4.8
Arrhenius(A=(3.59907e-05,'m^3/(mol*s)'), n=2.99445, Ea=(22.7248,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cd_R;OJ-O2s] for rate rule [Ck_O;OJ-O2s] Euclidian distance = 2.0 family: R_Addition_MultipleBond""")
H298 (kcal/mol) = -44.32
S298 (cal/mol*K) = -32.79
G298 (kcal/mol) = -34.55
! Template reaction: R_Addition_MultipleBond ! Flux pairs: CH3O2(12), S(419); C2H2O(282), S(419); ! Estimated using template [Cd_R;OJ-O2s] for rate rule [Ck_O;OJ-O2s] ! Euclidian distance = 2.0 ! family: R_Addition_MultipleBond CH3O2(12)+C2H2O(282)=S(419) 3.599070e+01 2.994 5.431
1036. H2(4) + C2HO(283) ⇔ H(6) + C2H2O(282) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -3.6+1.2+3.0+4.1
Arrhenius(A=(0.07496,'cm^3/(mol*s)'), n=3.944, Ea=(68.0109,'kJ/mol'), T0=(1,'K'), comment="""From training reaction 246 used for H2;Cd_Cdd_rad/H Exact match found for rate rule [H2;Cd_Cdd_rad/H] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: H_Abstraction""")
H298 (kcal/mol) = -6.99
S298 (cal/mol*K) = -6.58
G298 (kcal/mol) = -5.03
! Template reaction: H_Abstraction ! Flux pairs: H2(4), H(6); C2HO(283), C2H2O(282); ! From training reaction 246 used for H2;Cd_Cdd_rad/H ! Exact match found for rate rule [H2;Cd_Cdd_rad/H] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: H_Abstraction H2(4)+C2HO(283)=H(6)+C2H2O(282) 7.496000e-02 3.944 16.255
1037. H(6) + C2H2O(282) ⇔ C2H3O(403) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.3+5.4+6.2+6.7
Arrhenius(A=(1.185e+08,'cm^3/(mol*s)'), n=1.63, Ea=(30.7064,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1700,'K'), comment="""Estimated using template [Od_R;HJ] for rate rule [Od_Cdd;HJ] Euclidian distance = 1.0 family: R_Addition_MultipleBond""")
H298 (kcal/mol) = -20.21
S298 (cal/mol*K) = -17.91
G298 (kcal/mol) = -14.87
! Template reaction: R_Addition_MultipleBond ! Flux pairs: H(6), C2H3O(403); C2H2O(282), C2H3O(403); ! Estimated using template [Od_R;HJ] for rate rule [Od_Cdd;HJ] ! Euclidian distance = 1.0 ! family: R_Addition_MultipleBond H(6)+C2H2O(282)=C2H3O(403) 1.185000e+08 1.630 7.339
1039. H(6) + C2H2O(282) ⇔ C2H3O(288) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.5+6.3+7.0+7.4
Arrhenius(A=(3.3e-15,'cm^3/(molecule*s)'), n=1.43, Ea=(25318,'J/mol'), T0=(1,'K'), comment="""Matched reaction 187 H + C2H2O <=> C2H3O-2 in R_Addition_MultipleBond/training This reaction matched rate rule [Ck_O;HJ] family: R_Addition_MultipleBond""")
H298 (kcal/mol) = -43.95
S298 (cal/mol*K) = -23.51
G298 (kcal/mol) = -36.94
! Template reaction: R_Addition_MultipleBond ! Flux pairs: H(6), C2H3O(288); C2H2O(282), C2H3O(288); ! Matched reaction 187 H + C2H2O <=> C2H3O-2 in R_Addition_MultipleBond/training ! This reaction matched rate rule [Ck_O;HJ] ! family: R_Addition_MultipleBond H(6)+C2H2O(282)=C2H3O(288) 1.987307e+09 1.430 6.051
1040. O(T)(10) + C2H3O(403) ⇔ OH(D)(9) + C2H2O(282) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.3+7.5+7.6+7.7
Arrhenius(A=(172719,'m^3/(mol*s)'), n=0.75, Ea=(-0.75312,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O_atom_triplet;O_Rrad] for rate rule [O_atom_triplet;O_Cdrad] Euclidian distance = 1.0 family: Disproportionation""")
H298 (kcal/mol) = -82.60
S298 (cal/mol*K) = -4.04
G298 (kcal/mol) = -81.39
! Template reaction: Disproportionation ! Flux pairs: O(T)(10), OH(D)(9); C2H3O(403), C2H2O(282); ! Estimated using template [O_atom_triplet;O_Rrad] for rate rule [O_atom_triplet;O_Cdrad] ! Euclidian distance = 1.0 ! family: Disproportionation O(T)(10)+C2H3O(403)=OH(D)(9)+C2H2O(282) 1.727194e+11 0.750 -0.180
1042. O(T)(10) + C2H3O(288) ⇔ OH(D)(9) + C2H2O(282) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+7.3+7.5+7.6
Arrhenius(A=(2837.49,'m^3/(mol*s)'), n=1.25, Ea=(-1.98043,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O_atom_triplet;XH_s_Rrad] for rate rule [O_atom_triplet;Cdpri_Orad] Euclidian distance = 2.0 family: Disproportionation""")
H298 (kcal/mol) = -58.86
S298 (cal/mol*K) = 1.56
G298 (kcal/mol) = -59.33
! Template reaction: Disproportionation ! Estimated using template [O_atom_triplet;XH_s_Rrad] for rate rule [O_atom_triplet;Cdpri_Orad] ! Euclidian distance = 2.0 ! family: Disproportionation O(T)(10)+C2H3O(288)=OH(D)(9)+C2H2O(282) 2.837491e+09 1.250 -0.473
1043. OH(D)(9) + C2H2O(282) ⇔ H2O(35) + C2HO(283) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.4+6.4+7.0+7.4
Arrhenius(A=(16915,'cm^3/(mol*s)'), n=2.802, Ea=(3.90367,'kJ/mol'), T0=(1,'K'), comment="""From training reaction 256 used for Cd_Cdd/H2;O_pri_rad Exact match found for rate rule [Cd_Cdd/H2;O_pri_rad] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: H_Abstraction""")
H298 (kcal/mol) = -7.56
S298 (cal/mol*K) = 3.89
G298 (kcal/mol) = -8.72
! Template reaction: H_Abstraction ! Flux pairs: OH(D)(9), H2O(35); C2H2O(282), C2HO(283); ! From training reaction 256 used for Cd_Cdd/H2;O_pri_rad ! Exact match found for rate rule [Cd_Cdd/H2;O_pri_rad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: H_Abstraction OH(D)(9)+C2H2O(282)=H2O(35)+C2HO(283) 1.691500e+04 2.802 0.933
1044. OH(D)(9) + C2H2O(282) ⇔ S(279) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -17.8-6.0-2.1-0.2
Arrhenius(A=(1.12189e+07,'m^3/(mol*s)'), n=-0.377333, Ea=(228.599,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R_R;OJ_pri] for rate rule [Od_Cdd;OJ_pri] Euclidian distance = 2.0 family: R_Addition_MultipleBond Ea raised from 223.1 to 228.6 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 53.33
S298 (cal/mol*K) = -21.91
G298 (kcal/mol) = 59.85
! Template reaction: R_Addition_MultipleBond ! Flux pairs: OH(D)(9), S(279); C2H2O(282), S(279); ! Estimated using template [R_R;OJ_pri] for rate rule [Od_Cdd;OJ_pri] ! Euclidian distance = 2.0 ! family: R_Addition_MultipleBond ! Ea raised from 223.1 to 228.6 kJ/mol to match endothermicity of reaction. OH(D)(9)+C2H2O(282)=S(279) 1.121894e+13 -0.377 54.637
1045. OH(D)(9) + C2H2O(282) ⇔ S(420) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.6+5.8+6.4+6.7
Arrhenius(A=(1.88297,'m^3/(mol*s)'), n=2.03946, Ea=(11.0546,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Cds_Cdd;OJ_pri] + [Cds-HH_Ck;YJ] for rate rule [Cds-HH_Ck;OJ_pri] Euclidian distance = 2.0 family: R_Addition_MultipleBond""")
H298 (kcal/mol) = -34.34
S298 (cal/mol*K) = -26.67
G298 (kcal/mol) = -26.39
! Template reaction: R_Addition_MultipleBond ! Flux pairs: OH(D)(9), S(420); C2H2O(282), S(420); ! Estimated using average of templates [Cds_Cdd;OJ_pri] + [Cds-HH_Ck;YJ] for rate rule [Cds-HH_Ck;OJ_pri] ! Euclidian distance = 2.0 ! family: R_Addition_MultipleBond OH(D)(9)+C2H2O(282)=S(420) 1.882973e+06 2.039 2.642
1046. OH(D)(9) + C2H2O(282) ⇔ S(421) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+7.2+7.5+7.6
Arrhenius(A=(154.09,'m^3/(mol*s)'), n=1.6387, Ea=(-2.02101,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Cd_R;OJ_pri] + [Ck_O;YJ] for rate rule [Ck_O;OJ_pri] Euclidian distance = 2.0 family: R_Addition_MultipleBond""")
H298 (kcal/mol) = -49.65
S298 (cal/mol*K) = -27.86
G298 (kcal/mol) = -41.35
! Template reaction: R_Addition_MultipleBond ! Flux pairs: OH(D)(9), S(421); C2H2O(282), S(421); ! Estimated using average of templates [Cd_R;OJ_pri] + [Ck_O;YJ] for rate rule [Ck_O;OJ_pri] ! Euclidian distance = 2.0 ! family: R_Addition_MultipleBond OH(D)(9)+C2H2O(282)=S(421) 1.540898e+08 1.639 -0.483
1047. S(422) ⇔ CH2O(25) + C2H2O(282) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -41.83
S298 (cal/mol*K) = 25.27
G298 (kcal/mol) = -49.36
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(422), C2H2O(282); S(422), CH2O(25); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(422)=CH2O(25)+C2H2O(282) 5.000000e+12 0.000 0.000
1048. S(423) ⇔ CH2O(25) + C2H2O(282) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -71.68
S298 (cal/mol*K) = 29.26
G298 (kcal/mol) = -80.40
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(423), C2H2O(282); S(423), CH2O(25); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(423)=CH2O(25)+C2H2O(282) 5.000000e+12 0.000 0.000
1049. S(424) ⇔ CH2O(25) + C2H2O(282) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -46.97
S298 (cal/mol*K) = 22.15
G298 (kcal/mol) = -53.57
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(424), C2H2O(282); S(424), CH2O(25); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(424)=CH2O(25)+C2H2O(282) 5.000000e+12 0.000 0.000
1050. S(425) ⇔ CH2O(25) + C2H2O(282) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -38.34
S298 (cal/mol*K) = 26.39
G298 (kcal/mol) = -46.21
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(425), C2H2O(282); S(425), CH2O(25); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(425)=CH2O(25)+C2H2O(282) 5.000000e+12 0.000 0.000
1051. S(426) ⇔ CH2O(25) + C2H2O(282) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -135.02
S298 (cal/mol*K) = 22.16
G298 (kcal/mol) = -141.63
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(426), C2H2O(282); S(426), CH2O(25); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(426)=CH2O(25)+C2H2O(282) 5.000000e+12 0.000 0.000
1052. S(427) ⇔ CH2O(25) + C2H2O(282) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -50.87
S298 (cal/mol*K) = 25.33
G298 (kcal/mol) = -58.42
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(427), C2H2O(282); S(427), CH2O(25); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(427)=CH2O(25)+C2H2O(282) 5.000000e+12 0.000 0.000
1053. CH2O(25) + C2H2O(282) ⇔ S(428) 2+2_cycloaddition_CO
T/[K] 500100015002000
log10(k/[mole,m,s]) -31.1-13.2-7.0-3.8
Arrhenius(A=(2.319e-07,'m^3/(mol*s)'), n=3.416, Ea=(322.616,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [CO;doublebond] for rate rule [CO_2H;mb_CCO_2H] Euclidian distance = 2.23606797749979 family: 2+2_cycloaddition_CO""")
H298 (kcal/mol) = -30.55
S298 (cal/mol*K) = -38.04
G298 (kcal/mol) = -19.22
! Template reaction: 2+2_cycloaddition_CO ! Flux pairs: C2H2O(282), S(428); CH2O(25), S(428); ! Estimated using template [CO;doublebond] for rate rule [CO_2H;mb_CCO_2H] ! Euclidian distance = 2.23606797749979 ! family: 2+2_cycloaddition_CO CH2O(25)+C2H2O(282)=S(428) 2.319000e-01 3.416 77.107
1054. CH2O(25) + C2H2O(282) ⇔ S(429) 2+2_cycloaddition_CO
T/[K] 500100015002000
log10(k/[mole,m,s]) -31.1-13.2-7.0-3.8
Arrhenius(A=(2.319e-07,'m^3/(mol*s)'), n=3.416, Ea=(322.616,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [CO;doublebond] for rate rule [CO_2H;mb_COC_2H] Euclidian distance = 2.23606797749979 family: 2+2_cycloaddition_CO""")
H298 (kcal/mol) = -1.14
S298 (cal/mol*K) = -40.90
G298 (kcal/mol) = 11.05
! Template reaction: 2+2_cycloaddition_CO ! Flux pairs: C2H2O(282), S(429); CH2O(25), S(429); ! Estimated using template [CO;doublebond] for rate rule [CO_2H;mb_COC_2H] ! Euclidian distance = 2.23606797749979 ! family: 2+2_cycloaddition_CO CH2O(25)+C2H2O(282)=S(429) 2.319000e-01 3.416 77.107
1055. CHO(34) + C2H3O(403) ⇔ CH2O(25) + C2H2O(282) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.3+8.3+8.3+8.3
Arrhenius(A=(1.81e+14,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [CO_pri_rad;O_Rrad] for rate rule [CO_pri_rad;O_Cdrad] Euclidian distance = 1.0 family: Disproportionation""")
H298 (kcal/mol) = -68.24
S298 (cal/mol*K) = -10.87
G298 (kcal/mol) = -65.00
! Template reaction: Disproportionation ! Flux pairs: CHO(34), C2H2O(282); C2H3O(403), CH2O(25); ! Estimated using template [CO_pri_rad;O_Rrad] for rate rule [CO_pri_rad;O_Cdrad] ! Euclidian distance = 1.0 ! family: Disproportionation CHO(34)+C2H3O(403)=CH2O(25)+C2H2O(282) 1.810000e+14 0.000 0.000
1057. CHO(34) + C2H3O(288) ⇔ CH2O(25) + C2H2O(282) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.3+8.3+8.3+8.3
Arrhenius(A=(1.81e+14,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [CO_pri_rad;XH_s_Rrad] for rate rule [CO_pri_rad;Cdpri_Orad] Euclidian distance = 2.0 family: Disproportionation""")
H298 (kcal/mol) = -44.50
S298 (cal/mol*K) = -5.28
G298 (kcal/mol) = -42.93
! Template reaction: Disproportionation ! Estimated using template [CO_pri_rad;XH_s_Rrad] for rate rule [CO_pri_rad;Cdpri_Orad] ! Euclidian distance = 2.0 ! family: Disproportionation CHO(34)+C2H3O(288)=CH2O(25)+C2H2O(282) 1.810000e+14 0.000 0.000
1058. CH3O(36) + C2HO(283) ⇔ CH2O(25) + C2H2O(282) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.5+7.5+7.5+7.5
Arrhenius(A=(3.01e+13,'cm^3/(mol*s)','*|/',2.5), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 63 used for Cd_pri_rad;O_Csrad Exact match found for rate rule [Cd_pri_rad;O_Csrad] Euclidian distance = 0 family: Disproportionation""")
H298 (kcal/mol) = -79.72
S298 (cal/mol*K) = -9.51
G298 (kcal/mol) = -76.88
! Template reaction: Disproportionation ! From training reaction 63 used for Cd_pri_rad;O_Csrad ! Exact match found for rate rule [Cd_pri_rad;O_Csrad] ! Euclidian distance = 0 ! family: Disproportionation CH3O(36)+C2HO(283)=CH2O(25)+C2H2O(282) 3.010000e+13 0.000 0.000
1059. CH3O(17) + C2HO(283) ⇔ CH2O(25) + C2H2O(282) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+6.6+6.4+6.3
Arrhenius(A=(4.56e+14,'cm^3/(mol*s)','*|/',1.5), n=-0.7, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [Cd_pri_rad;Cmethyl_Rrad] for rate rule [Cd_pri_rad;Cmethyl_Orad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 3.0 family: Disproportionation""")
H298 (kcal/mol) = -87.48
S298 (cal/mol*K) = -9.13
G298 (kcal/mol) = -84.76
! Template reaction: Disproportionation ! Estimated using template [Cd_pri_rad;Cmethyl_Rrad] for rate rule [Cd_pri_rad;Cmethyl_Orad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 3.0 ! family: Disproportionation CH3O(17)+C2HO(283)=CH2O(25)+C2H2O(282) 4.560000e+14 -0.700 0.000
1060. S(430) ⇔ CH2O(25) + C2H2O(282) Retroene
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.0+10.1+10.7+10.9
Arrhenius(A=(9.89742e+17,'s^-1'), n=-1.73308, Ea=(50.855,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.16692063000437535, var=8.814681701569807, Tref=1000.0, N=65, correlation='Root',), comment="""BM rule fitted to 2 training reactions at node Root Total Standard Deviation in ln(k): 6.371362717619001 Exact match found for rate rule [Root] Euclidian distance = 0 Multiplied by reaction path degeneracy 3.0 family: Retroene""")
H298 (kcal/mol) = -86.97
S298 (cal/mol*K) = 31.25
G298 (kcal/mol) = -96.28
! Template reaction: Retroene ! Flux pairs: S(430), CH2O(25); S(430), C2H2O(282); ! BM rule fitted to 2 training reactions at node Root ! Total Standard Deviation in ln(k): 6.371362717619001 ! Exact match found for rate rule [Root] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 3.0 ! family: Retroene S(430)=CH2O(25)+C2H2O(282) 9.897420e+17 -1.733 12.155
1061. S(431) ⇔ CH2O(25) + C2H2O(282) Retroene
T/[K] 500100015002000
log10(k/[mole,m,s]) -4.1+3.9+6.4+7.6
Arrhenius(A=(3.29914e+17,'s^-1'), n=-1.73308, Ea=(161.945,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.16692063000437535, var=8.814681701569807, Tref=1000.0, N=65, correlation='Root',), comment="""BM rule fitted to 2 training reactions at node Root Total Standard Deviation in ln(k): 6.371362717619001 Exact match found for rate rule [Root] Euclidian distance = 0 family: Retroene""")
H298 (kcal/mol) = -10.39
S298 (cal/mol*K) = 40.04
G298 (kcal/mol) = -22.32
! Template reaction: Retroene ! Flux pairs: S(431), CH2O(25); S(431), C2H2O(282); ! BM rule fitted to 2 training reactions at node Root ! Total Standard Deviation in ln(k): 6.371362717619001 ! Exact match found for rate rule [Root] ! Euclidian distance = 0 ! family: Retroene S(431)=CH2O(25)+C2H2O(282) 3.299140e+17 -1.733 38.706
1062. H2O(35) + C2H2O(282) ⇔ S(132) 1,3_Insertion_ROR
T/[K] 500100015002000
log10(k/[mole,m,s]) -12.5-3.0+0.4+2.2
Arrhenius(A=(314,'cm^3/(mol*s)'), n=3.04, Ea=(164.85,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Matched reaction 4 H2O + C2H2O <=> C2H4O2 in 1,3_Insertion_ROR/training This reaction matched rate rule [cco_2H;H_OH] family: 1,3_Insertion_ROR""")
H298 (kcal/mol) = -33.66
S298 (cal/mol*K) = -32.62
G298 (kcal/mol) = -23.94
! Template reaction: 1,3_Insertion_ROR ! Flux pairs: H2O(35), S(132); C2H2O(282), S(132); ! Matched reaction 4 H2O + C2H2O <=> C2H4O2 in 1,3_Insertion_ROR/training ! This reaction matched rate rule [cco_2H;H_OH] ! family: 1,3_Insertion_ROR H2O(35)+C2H2O(282)=S(132) 3.140000e+02 3.040 39.400
1063. H2O(35) + C2H2O(282) ⇔ S(432) 1,3_Insertion_ROR
T/[K] 500100015002000
log10(k/[mole,m,s]) -15.3-4.7-0.9+1.2
Arrhenius(A=(2.75748e-06,'m^3/(mol*s)'), n=3.49511, Ea=(183.557,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [doublebond;H_OH] for rate rule [Cdd_Cd_2H;H_OH] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: 1,3_Insertion_ROR""")
H298 (kcal/mol) = -4.57
S298 (cal/mol*K) = -28.92
G298 (kcal/mol) = 4.05
! Template reaction: 1,3_Insertion_ROR ! Flux pairs: H2O(35), S(432); C2H2O(282), S(432); ! Estimated using template [doublebond;H_OH] for rate rule [Cdd_Cd_2H;H_OH] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: 1,3_Insertion_ROR H2O(35)+C2H2O(282)=S(432) 2.757477e+00 3.495 43.871
1064. OH(D)(9) + C2H3O(403) ⇔ H2O(35) + C2H2O(282) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+7.0+7.1+7.2
Arrhenius(A=(7605.26,'m^3/(mol*s)'), n=1, Ea=(-2.48948,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O_pri_rad;O_Rrad] for rate rule [O_pri_rad;O_Cdrad] Euclidian distance = 1.0 family: Disproportionation""")
H298 (kcal/mol) = -98.55
S298 (cal/mol*K) = -8.38
G298 (kcal/mol) = -96.05
! Template reaction: Disproportionation ! Flux pairs: OH(D)(9), H2O(35); C2H3O(403), C2H2O(282); ! Estimated using template [O_pri_rad;O_Rrad] for rate rule [O_pri_rad;O_Cdrad] ! Euclidian distance = 1.0 ! family: Disproportionation OH(D)(9)+C2H3O(403)=H2O(35)+C2H2O(282) 7.605261e+09 1.000 -0.595
1066. OH(D)(9) + C2H3O(288) ⇔ H2O(35) + C2H2O(282) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.2+5.5+5.9+6.1
Arrhenius(A=(6.03e+12,'cm^3/(mol*s)','*|/',3), n=0, Ea=(25.104,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [O_pri_rad;Cdpri_Rrad] for rate rule [O_pri_rad;Cdpri_Orad] Euclidian distance = 1.0 family: Disproportionation""")
H298 (kcal/mol) = -74.82
S298 (cal/mol*K) = -2.79
G298 (kcal/mol) = -73.99
! Template reaction: Disproportionation ! Estimated using template [O_pri_rad;Cdpri_Rrad] for rate rule [O_pri_rad;Cdpri_Orad] ! Euclidian distance = 1.0 ! family: Disproportionation OH(D)(9)+C2H3O(288)=H2O(35)+C2H2O(282) 6.030000e+12 0.000 6.000
1067. C2H3O(403) + C2H5(58) ⇔ C2H2O(282) + CC(14) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.4+6.4+6.4
Arrhenius(A=(2.41e+12,'cm^3/(mol*s)','*|/',5), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [C_rad/H2/Cs;O_Rrad] for rate rule [C_rad/H2/Cs;O_Cdrad] Euclidian distance = 1.0 family: Disproportionation""")
H298 (kcal/mol) = -80.89
S298 (cal/mol*K) = -14.30
G298 (kcal/mol) = -76.63
! Template reaction: Disproportionation ! Flux pairs: C2H5(58), CC(14); C2H3O(403), C2H2O(282); ! Estimated using template [C_rad/H2/Cs;O_Rrad] for rate rule [C_rad/H2/Cs;O_Cdrad] ! Euclidian distance = 1.0 ! family: Disproportionation C2H3O(403)+C2H5(58)=C2H2O(282)+CC(14) 2.410000e+12 0.000 0.000
1069. C2H3O(288) + C2H5(58) ⇔ C2H2O(282) + CC(14) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.4+4.7+5.1+5.3
Arrhenius(A=(9.64e+11,'cm^3/(mol*s)','*|/',2), n=0, Ea=(25.104,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [C_rad/H2/Cs;Cdpri_Rrad] for rate rule [C_rad/H2/Cs;Cdpri_Orad] Euclidian distance = 1.0 family: Disproportionation""")
H298 (kcal/mol) = -57.15
S298 (cal/mol*K) = -8.71
G298 (kcal/mol) = -54.56
! Template reaction: Disproportionation ! Estimated using template [C_rad/H2/Cs;Cdpri_Rrad] for rate rule [C_rad/H2/Cs;Cdpri_Orad] ! Euclidian distance = 1.0 ! family: Disproportionation C2H3O(288)+C2H5(58)=C2H2O(282)+CC(14) 9.640000e+11 0.000 6.000
1070. OH(D)(9) + C2HO(283) ⇔ O(T)(10) + C2H2O(282) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -4.8+0.8+3.0+4.2
Arrhenius(A=(2.05168e-08,'m^3/(mol*s)'), n=4.2608, Ea=(82.6916,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [X_H_or_Xrad_H_Xbirad_H_Xtrirad_H;Cd_Cdd_rad/H] for rate rule [OH_rad_H;Cd_Cdd_rad/H] Euclidian distance = 2.0 family: H_Abstraction""")
H298 (kcal/mol) = -8.39
S298 (cal/mol*K) = -8.24
G298 (kcal/mol) = -5.94
! Template reaction: H_Abstraction ! Flux pairs: OH(D)(9), O(T)(10); C2HO(283), C2H2O(282); ! Estimated using template [X_H_or_Xrad_H_Xbirad_H_Xtrirad_H;Cd_Cdd_rad/H] for rate rule [OH_rad_H;Cd_Cdd_rad/H] ! Euclidian distance = 2.0 ! family: H_Abstraction OH(D)(9)+C2HO(283)=O(T)(10)+C2H2O(282) 2.051684e-02 4.261 19.764
1071. O(T)(10) + C2H2O(282) ⇔ S(433) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -12.0-4.0-1.5-0.3
Arrhenius(A=(7.30563e+10,'m^3/(mol*s)'), n=-2.06375, Ea=(165.964,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R_R;O_atom_triplet] for rate rule [Od_Cdd;O_atom_triplet] Euclidian distance = 2.0 family: R_Addition_MultipleBond Ea raised from 162.0 to 166.0 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 38.72
S298 (cal/mol*K) = -16.22
G298 (kcal/mol) = 43.55
! Template reaction: R_Addition_MultipleBond ! Flux pairs: O(T)(10), S(433); C2H2O(282), S(433); ! Estimated using template [R_R;O_atom_triplet] for rate rule [Od_Cdd;O_atom_triplet] ! Euclidian distance = 2.0 ! family: R_Addition_MultipleBond ! Ea raised from 162.0 to 166.0 kJ/mol to match endothermicity of reaction. O(T)(10)+C2H2O(282)=S(433) 7.305632e+16 -2.064 39.666
1074. HO2(7) + C2H3O(403) ⇔ OO(11) + C2H2O(282) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+7.0+7.2+7.3
Arrhenius(A=(596.439,'m^3/(mol*s)'), n=1.345, Ea=(-3.3472,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O_rad/NonDeO;O_Rrad] for rate rule [O_rad/NonDeO;O_Cdrad] Euclidian distance = 1.0 family: Disproportionation""")
H298 (kcal/mol) = -64.92
S298 (cal/mol*K) = -8.59
G298 (kcal/mol) = -62.36
! Template reaction: Disproportionation ! Flux pairs: HO2(7), OO(11); C2H3O(403), C2H2O(282); ! Estimated using template [O_rad/NonDeO;O_Rrad] for rate rule [O_rad/NonDeO;O_Cdrad] ! Euclidian distance = 1.0 ! family: Disproportionation HO2(7)+C2H3O(403)=OO(11)+C2H2O(282) 5.964394e+08 1.345 -0.800
1076. HO2(7) + C2H3O(288) ⇔ OO(11) + C2H2O(282) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.6+6.9+7.2+7.4
Arrhenius(A=(4.15894,'m^3/(mol*s)'), n=2.0175, Ea=(-5.0208,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O_rad/NonDeO;XH_s_Rrad] for rate rule [O_rad/NonDeO;Cdpri_Orad] Euclidian distance = 2.0 family: Disproportionation""")
H298 (kcal/mol) = -41.18
S298 (cal/mol*K) = -2.99
G298 (kcal/mol) = -40.29
! Template reaction: Disproportionation ! Estimated using template [O_rad/NonDeO;XH_s_Rrad] for rate rule [O_rad/NonDeO;Cdpri_Orad] ! Euclidian distance = 2.0 ! family: Disproportionation HO2(7)+C2H3O(288)=OO(11)+C2H2O(282) 4.158935e+06 2.018 -1.200
1077. CO(61) + C2H3O(403) ⇔ CHO(34) + C2H2O(282) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+6.9+7.0+7.1
Arrhenius(A=(163881,'m^3/(mol*s)'), n=0.5625, Ea=(-0.56484,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_1centerbirad;O_Rrad] for rate rule [CO_birad_triplet;O_Cdrad] Euclidian distance = 1.4142135623730951 family: Disproportionation""")
H298 (kcal/mol) = -128.97
S298 (cal/mol*K) = -11.31
G298 (kcal/mol) = -125.60
! Template reaction: Disproportionation ! Flux pairs: CO(61), C2H2O(282); C2H3O(403), CHO(34); ! Estimated using template [Y_1centerbirad;O_Rrad] for rate rule [CO_birad_triplet;O_Cdrad] ! Euclidian distance = 1.4142135623730951 ! family: Disproportionation CO(61)+C2H3O(403)=CHO(34)+C2H2O(282) 1.638813e+11 0.562 -0.135
1078. CO(61) + C2H3O(404) ⇔ CHO(34) + C2H2O(282) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.8+7.9+8.0+8.1
Arrhenius(A=(368035,'m^3/(mol*s)'), n=0.75, Ea=(-1.86188,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_1centerbirad;Cmethyl_Rrad] for rate rule [CO_birad_triplet;Cmethyl_COrad] Euclidian distance = 1.4142135623730951 Multiplied by reaction path degeneracy 3.0 family: Disproportionation""")
H298 (kcal/mol) = -105.57
S298 (cal/mol*K) = -9.79
G298 (kcal/mol) = -102.65
! Template reaction: Disproportionation ! Estimated using template [Y_1centerbirad;Cmethyl_Rrad] for rate rule [CO_birad_triplet;Cmethyl_COrad] ! Euclidian distance = 1.4142135623730951 ! Multiplied by reaction path degeneracy 3.0 ! family: Disproportionation CO(61)+C2H3O(404)=CHO(34)+C2H2O(282) 3.680353e+11 0.750 -0.445
1079. CO(61) + C2H3O(288) ⇔ CHO(34) + C2H2O(282) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.5+5.3+5.6+5.7
Arrhenius(A=(94143.1,'m^3/(mol*s)'), n=0.338542, Ea=(13.1436,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Y_rad_birad_trirad_quadrad;Cdpri_Rrad] + [Y_1centerbirad;XH_s_Rrad] for rate rule [CO_birad_triplet;Cdpri_Orad] Euclidian distance = 2.23606797749979 family: Disproportionation""")
H298 (kcal/mol) = -105.24
S298 (cal/mol*K) = -5.71
G298 (kcal/mol) = -103.53
! Template reaction: Disproportionation ! Estimated using average of templates [Y_rad_birad_trirad_quadrad;Cdpri_Rrad] + [Y_1centerbirad;XH_s_Rrad] for rate rule [CO_birad_triplet;Cdpri_Orad] ! Euclidian distance = 2.23606797749979 ! family: Disproportionation CO(61)+C2H3O(288)=CHO(34)+C2H2O(282) 9.414314e+10 0.339 3.141
1080. CH2O(62) + C2HO(283) ⇔ CHO(34) + C2H2O(282) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.2+6.5+6.6+6.7
Arrhenius(A=(6265.24,'m^3/(mol*s)'), n=0.894053, Ea=(0.125479,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Y_rad;XH_s_Rbirad] + [Cd_pri_rad;XH_Rrad_birad] for rate rule [Cd_pri_rad;XH_s_Rbirad] Euclidian distance = 2.0 family: Disproportionation""")
H298 (kcal/mol) = -100.53
S298 (cal/mol*K) = -7.42
G298 (kcal/mol) = -98.32
! Template reaction: Disproportionation ! Estimated using average of templates [Y_rad;XH_s_Rbirad] + [Cd_pri_rad;XH_Rrad_birad] for rate rule [Cd_pri_rad;XH_s_Rbirad] ! Euclidian distance = 2.0 ! family: Disproportionation CH2O(62)+C2HO(283)=CHO(34)+C2H2O(282) 6.265235e+09 0.894 0.030
1081. CH2O(25) + C2HO(283) ⇔ CHO(34) + C2H2O(282) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.9+3.0+4.5+5.4
Arrhenius(A=(1.49132e-05,'m^3/(mol*s)'), n=3.5354, Ea=(53.6049,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [X_H;Cd_Cdd_rad/H] + [CO_pri;Cd_rad] for rate rule [CO_pri;Cd_Cdd_rad/H] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: H_Abstraction""")
H298 (kcal/mol) = -22.75
S298 (cal/mol*K) = -1.40
G298 (kcal/mol) = -22.33
! Template reaction: H_Abstraction ! Flux pairs: CH2O(25), CHO(34); C2HO(283), C2H2O(282); ! Estimated using average of templates [X_H;Cd_Cdd_rad/H] + [CO_pri;Cd_rad] for rate rule [CO_pri;Cd_Cdd_rad/H] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: H_Abstraction CH2O(25)+C2HO(283)=CHO(34)+C2H2O(282) 1.491317e+01 3.535 12.812
1082. CHO(34) + C2H2O(282) ⇔ S(436) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -4.1+0.8+2.4+3.3
Arrhenius(A=(5.2e+11,'cm^3/(mol*s)'), n=0, Ea=(93.9308,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [R_R;CO_pri_rad] for rate rule [Od_Cdd;CO_pri_rad] Euclidian distance = 2.0 family: R_Addition_MultipleBond""")
H298 (kcal/mol) = -8.21
S298 (cal/mol*K) = -30.74
G298 (kcal/mol) = 0.95
! Template reaction: R_Addition_MultipleBond ! Flux pairs: CHO(34), S(436); C2H2O(282), S(436); ! Estimated using template [R_R;CO_pri_rad] for rate rule [Od_Cdd;CO_pri_rad] ! Euclidian distance = 2.0 ! family: R_Addition_MultipleBond CHO(34)+C2H2O(282)=S(436) 5.200000e+11 0.000 22.450
1083. CHO(34) + C2H2O(282) ⇔ S(437) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.7+3.8+5.0+5.7
Arrhenius(A=(0.0561524,'m^3/(mol*s)'), n=2.47384, Ea=(45.2178,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [Cds-HH_Ck;CJ] for rate rule [Cds-HH_Ck;CO_pri_rad] Euclidian distance = 2.0 family: R_Addition_MultipleBond""")
H298 (kcal/mol) = -21.86
S298 (cal/mol*K) = -30.46
G298 (kcal/mol) = -12.78
! Template reaction: R_Addition_MultipleBond ! Flux pairs: CHO(34), S(437); C2H2O(282), S(437); ! Estimated using template [Cds-HH_Ck;CJ] for rate rule [Cds-HH_Ck;CO_pri_rad] ! Euclidian distance = 2.0 ! family: R_Addition_MultipleBond CHO(34)+C2H2O(282)=S(437) 5.615237e+04 2.474 10.807
1084. CHO(34) + C2H2O(282) ⇔ S(438) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -4.1+0.8+2.4+3.3
Arrhenius(A=(5.2e+11,'cm^3/(mol*s)'), n=0, Ea=(93.9308,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [Cd_R;CO_pri_rad] for rate rule [Ck_O;CO_pri_rad] Euclidian distance = 2.0 family: R_Addition_MultipleBond""")
H298 (kcal/mol) = -12.85
S298 (cal/mol*K) = -30.53
G298 (kcal/mol) = -3.75
! Template reaction: R_Addition_MultipleBond ! Flux pairs: CHO(34), S(438); C2H2O(282), S(438); ! Estimated using template [Cd_R;CO_pri_rad] for rate rule [Ck_O;CO_pri_rad] ! Euclidian distance = 2.0 ! family: R_Addition_MultipleBond CHO(34)+C2H2O(282)=S(438) 5.200000e+11 0.000 22.450
1085. S(439) ⇔ CHO3(63) + C2H2O(282) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -64.95
S298 (cal/mol*K) = 23.68
G298 (kcal/mol) = -72.01
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(439), C2H2O(282); S(439), CHO3(63); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(439)=CHO3(63)+C2H2O(282) 5.000000e+12 0.000 0.000
1086. S(440) ⇔ CHO3(63) + C2H2O(282) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -98.94
S298 (cal/mol*K) = 22.15
G298 (kcal/mol) = -105.54
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(440), C2H2O(282); S(440), CHO3(63); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(440)=CHO3(63)+C2H2O(282) 5.000000e+12 0.000 0.000
1087. S(441) ⇔ CHO3(63) + C2H2O(282) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -71.53
S298 (cal/mol*K) = 19.75
G298 (kcal/mol) = -77.42
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(441), C2H2O(282); S(441), CHO3(63); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(441)=CHO3(63)+C2H2O(282) 5.000000e+12 0.000 0.000
1088. S(442) ⇔ CHO3(63) + C2H2O(282) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -61.96
S298 (cal/mol*K) = 25.26
G298 (kcal/mol) = -69.48
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(442), C2H2O(282); S(442), CHO3(63); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(442)=CHO3(63)+C2H2O(282) 5.000000e+12 0.000 0.000
1089. S(443) ⇔ CHO3(63) + C2H2O(282) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -160.77
S298 (cal/mol*K) = 19.57
G298 (kcal/mol) = -166.61
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(443), C2H2O(282); S(443), CHO3(63); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(443)=CHO3(63)+C2H2O(282) 5.000000e+12 0.000 0.000
1090. S(444) ⇔ CHO3(63) + C2H2O(282) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -78.13
S298 (cal/mol*K) = 25.77
G298 (kcal/mol) = -85.81
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(444), C2H2O(282); S(444), CHO3(63); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(444)=CHO3(63)+C2H2O(282) 5.000000e+12 0.000 0.000
1091. CHO3(63) + C2H2O(282) ⇔ S(445) 2+2_cycloaddition_CO
T/[K] 500100015002000
log10(k/[mole,m,s]) -31.1-13.2-7.0-3.8
Arrhenius(A=(2.319e-07,'m^3/(mol*s)'), n=3.416, Ea=(322.616,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [CO;doublebond] for rate rule [CO_HNd;mb_CCO_2H] Euclidian distance = 2.23606797749979 family: 2+2_cycloaddition_CO""")
H298 (kcal/mol) = -5.99
S298 (cal/mol*K) = -37.02
G298 (kcal/mol) = 5.04
! Template reaction: 2+2_cycloaddition_CO ! Flux pairs: C2H2O(282), S(445); CHO3(63), S(445); ! Estimated using template [CO;doublebond] for rate rule [CO_HNd;mb_CCO_2H] ! Euclidian distance = 2.23606797749979 ! family: 2+2_cycloaddition_CO CHO3(63)+C2H2O(282)=S(445) 2.319000e-01 3.416 77.107
1092. CHO3(63) + C2H2O(282) ⇔ S(446) 2+2_cycloaddition_CO
T/[K] 500100015002000
log10(k/[mole,m,s]) -31.1-13.2-7.0-3.8
Arrhenius(A=(2.319e-07,'m^3/(mol*s)'), n=3.416, Ea=(322.616,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [CO;doublebond] for rate rule [CO_HNd;mb_COC_2H] Euclidian distance = 2.23606797749979 family: 2+2_cycloaddition_CO""")
H298 (kcal/mol) = 19.96
S298 (cal/mol*K) = -37.05
G298 (kcal/mol) = 31.00
! Template reaction: 2+2_cycloaddition_CO ! Flux pairs: C2H2O(282), S(446); CHO3(63), S(446); ! Estimated using template [CO;doublebond] for rate rule [CO_HNd;mb_COC_2H] ! Euclidian distance = 2.23606797749979 ! family: 2+2_cycloaddition_CO CHO3(63)+C2H2O(282)=S(446) 2.319000e-01 3.416 77.107
1093. CO3t2(74) + C2H3O(403) ⇔ CHO3(63) + C2H2O(282) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.3+8.3+8.3+8.3
Arrhenius(A=(1.81e+08,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [CO_rad;O_Rrad] for rate rule [CO_rad/NonDe;O_Cdrad] Euclidian distance = 2.23606797749979 family: Disproportionation""")
H298 (kcal/mol) = -104.51
S298 (cal/mol*K) = -9.76
G298 (kcal/mol) = -101.60
! Template reaction: Disproportionation ! Flux pairs: CO3t2(74), C2H2O(282); C2H3O(403), CHO3(63); ! Estimated using template [CO_rad;O_Rrad] for rate rule [CO_rad/NonDe;O_Cdrad] ! Euclidian distance = 2.23606797749979 ! family: Disproportionation CO3t2(74)+C2H3O(403)=CHO3(63)+C2H2O(282) 1.810000e+14 0.000 0.000
1094. CO3t2(74) + C2H3O(404) ⇔ CHO3(63) + C2H2O(282) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.7+8.7+8.7+8.7
Arrhenius(A=(5.43e+08,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [CO_rad;XH_s_Rrad] for rate rule [CO_rad/NonDe;Cmethyl_COrad] Euclidian distance = 2.8284271247461903 Multiplied by reaction path degeneracy 3.0 family: Disproportionation""")
H298 (kcal/mol) = -81.10
S298 (cal/mol*K) = -8.25
G298 (kcal/mol) = -78.65
! Template reaction: Disproportionation ! Estimated using template [CO_rad;XH_s_Rrad] for rate rule [CO_rad/NonDe;Cmethyl_COrad] ! Euclidian distance = 2.8284271247461903 ! Multiplied by reaction path degeneracy 3.0 ! family: Disproportionation CO3t2(74)+C2H3O(404)=CHO3(63)+C2H2O(282) 5.430000e+14 0.000 0.000
1095. CO3t2(74) + C2H3O(288) ⇔ CHO3(63) + C2H2O(282) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.3+8.3+8.3+8.3
Arrhenius(A=(1.81e+08,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [CO_rad;XH_s_Rrad] for rate rule [CO_rad/NonDe;Cdpri_Orad] Euclidian distance = 2.8284271247461903 family: Disproportionation""")
H298 (kcal/mol) = -80.77
S298 (cal/mol*K) = -4.17
G298 (kcal/mol) = -79.53
! Template reaction: Disproportionation ! Estimated using template [CO_rad;XH_s_Rrad] for rate rule [CO_rad/NonDe;Cdpri_Orad] ! Euclidian distance = 2.8284271247461903 ! family: Disproportionation CO3t2(74)+C2H3O(288)=CHO3(63)+C2H2O(282) 1.810000e+14 0.000 0.000
1096. CH2O3(76) + C2HO(283) ⇔ CHO3(63) + C2H2O(282) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.5+7.5+7.5+7.5
Arrhenius(A=(3.01e+13,'cm^3/(mol*s)','*|/',2.5), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 63 used for Cd_pri_rad;O_Csrad Exact match found for rate rule [Cd_pri_rad;O_Csrad] Euclidian distance = 0 family: Disproportionation""")
H298 (kcal/mol) = -107.30
S298 (cal/mol*K) = -10.39
G298 (kcal/mol) = -104.20
! Template reaction: Disproportionation ! From training reaction 63 used for Cd_pri_rad;O_Csrad ! Exact match found for rate rule [Cd_pri_rad;O_Csrad] ! Euclidian distance = 0 ! family: Disproportionation CH2O3(76)+C2HO(283)=CHO3(63)+C2H2O(282) 3.010000e+13 0.000 0.000
1097. CH2O3(39) + C2HO(283) ⇔ CHO3(63) + C2H2O(282) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.4+6.4+6.4
Arrhenius(A=(2.42e+12,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [Cd_pri_rad;C/H2/Nd_Rrad] for rate rule [Cd_pri_rad;C/H2/Nd_Orad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -115.90
S298 (cal/mol*K) = -6.97
G298 (kcal/mol) = -113.83
! Template reaction: Disproportionation ! Estimated using template [Cd_pri_rad;C/H2/Nd_Rrad] for rate rule [Cd_pri_rad;C/H2/Nd_Orad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation CH2O3(39)+C2HO(283)=CHO3(63)+C2H2O(282) 2.420000e+12 0.000 0.000
1098. CH2O3(65) + C2HO(283) ⇔ CHO3(63) + C2H2O(282) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.9+5.7+5.9+6.2
Arrhenius(A=(6.61438e-07,'m^3/(mol*s)'), n=3.555, Ea=(-24.0789,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O/H/NonDeO;Cd_rad] for rate rule [O/H/NonDeO;Cd_Cdd_rad/H] Euclidian distance = 2.0 family: H_Abstraction""")
H298 (kcal/mol) = -12.87
S298 (cal/mol*K) = -2.55
G298 (kcal/mol) = -12.11
! Template reaction: H_Abstraction ! Flux pairs: CH2O3(65), CHO3(63); C2HO(283), C2H2O(282); ! Estimated using template [O/H/NonDeO;Cd_rad] for rate rule [O/H/NonDeO;Cd_Cdd_rad/H] ! Euclidian distance = 2.0 ! family: H_Abstraction CH2O3(65)+C2HO(283)=CHO3(63)+C2H2O(282) 6.614378e-01 3.555 -5.755
1099. CHO3(63) + C2H2O(282) ⇔ S(447) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -22.1-8.3-3.5-1.0
Arrhenius(A=(3.59907e-05,'m^3/(mol*s)'), n=2.99445, Ea=(246.025,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R_R;OJ-O2s] for rate rule [Od_Cdd;OJ-O2s] Euclidian distance = 2.0 family: R_Addition_MultipleBond Ea raised from 240.2 to 246.0 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 57.41
S298 (cal/mol*K) = -24.43
G298 (kcal/mol) = 64.69
! Template reaction: R_Addition_MultipleBond ! Flux pairs: CHO3(63), S(447); C2H2O(282), S(447); ! Estimated using template [R_R;OJ-O2s] for rate rule [Od_Cdd;OJ-O2s] ! Euclidian distance = 2.0 ! family: R_Addition_MultipleBond ! Ea raised from 240.2 to 246.0 kJ/mol to match endothermicity of reaction. CHO3(63)+C2H2O(282)=S(447) 3.599070e+01 2.994 58.801
1100. CHO3(63) + C2H2O(282) ⇔ S(448) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.3+3.4+4.3+4.8
Arrhenius(A=(3.59907e-05,'m^3/(mol*s)'), n=2.99445, Ea=(22.7248,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cd_R;OJ-O2s] for rate rule [Cds-HH_Ck;OJ-O2s] Euclidian distance = 3.0 family: R_Addition_MultipleBond""")
H298 (kcal/mol) = -21.32
S298 (cal/mol*K) = -32.18
G298 (kcal/mol) = -11.73
! Template reaction: R_Addition_MultipleBond ! Flux pairs: CHO3(63), S(448); C2H2O(282), S(448); ! Estimated using template [Cd_R;OJ-O2s] for rate rule [Cds-HH_Ck;OJ-O2s] ! Euclidian distance = 3.0 ! family: R_Addition_MultipleBond CHO3(63)+C2H2O(282)=S(448) 3.599070e+01 2.994 5.431
1101. CHO3(63) + C2H2O(282) ⇔ S(449) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.3+3.4+4.3+4.8
Arrhenius(A=(3.59907e-05,'m^3/(mol*s)'), n=2.99445, Ea=(22.7248,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cd_R;OJ-O2s] for rate rule [Ck_O;OJ-O2s] Euclidian distance = 2.0 family: R_Addition_MultipleBond""")
H298 (kcal/mol) = -54.45
S298 (cal/mol*K) = -32.79
G298 (kcal/mol) = -44.68
! Template reaction: R_Addition_MultipleBond ! Flux pairs: CHO3(63), S(449); C2H2O(282), S(449); ! Estimated using template [Cd_R;OJ-O2s] for rate rule [Ck_O;OJ-O2s] ! Euclidian distance = 2.0 ! family: R_Addition_MultipleBond CHO3(63)+C2H2O(282)=S(449) 3.599070e+01 2.994 5.431
1102. S(450) ⇔ CHO3(63) + C2H2O(282) Retroene
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.1+11.1+11.3+11.3
Arrhenius(A=(6.59828e+17,'s^-1'), n=-1.73308, Ea=(28.8146,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.16692063000437535, var=8.814681701569807, Tref=1000.0, N=65, correlation='Root',), comment="""BM rule fitted to 2 training reactions at node Root Total Standard Deviation in ln(k): 6.371362717619001 Exact match found for rate rule [Root] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Retroene""")
H298 (kcal/mol) = -113.45
S298 (cal/mol*K) = 33.08
G298 (kcal/mol) = -123.31
! Template reaction: Retroene ! Flux pairs: S(450), CHO3(63); S(450), C2H2O(282); ! BM rule fitted to 2 training reactions at node Root ! Total Standard Deviation in ln(k): 6.371362717619001 ! Exact match found for rate rule [Root] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Retroene S(450)=CHO3(63)+C2H2O(282) 6.598280e+17 -1.733 6.887
1103. S(451) ⇔ CHO3(63) + C2H2O(282) Retroene
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.0+6.4+8.1+8.8
Arrhenius(A=(3.29914e+17,'s^-1'), n=-1.73308, Ea=(113.735,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.16692063000437535, var=8.814681701569807, Tref=1000.0, N=65, correlation='Root',), comment="""BM rule fitted to 2 training reactions at node Root Total Standard Deviation in ln(k): 6.371362717619001 Exact match found for rate rule [Root] Euclidian distance = 0 family: Retroene""")
H298 (kcal/mol) = -37.65
S298 (cal/mol*K) = 32.92
G298 (kcal/mol) = -47.46
! Template reaction: Retroene ! Flux pairs: S(451), CHO3(63); S(451), C2H2O(282); ! BM rule fitted to 2 training reactions at node Root ! Total Standard Deviation in ln(k): 6.371362717619001 ! Exact match found for rate rule [Root] ! Euclidian distance = 0 ! family: Retroene S(451)=CHO3(63)+C2H2O(282) 3.299140e+17 -1.733 27.183
1104. CO2(114) + C2H2O(282) ⇔ S(452) 1,3_Insertion_CO2
T/[K] 500100015002000
log10(k/[mole,m,s]) -36.7-14.8-7.3-3.4
Arrhenius(A=(0.0773336,'m^3/(mol*s)'), n=2.49917, Ea=(405.325,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [CO2;R_H] + [CO2_Od;RR'] for rate rule [CO2_Od;R_H] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 4.0 family: 1,3_Insertion_CO2""")
H298 (kcal/mol) = 32.83
S298 (cal/mol*K) = -30.17
G298 (kcal/mol) = 41.83
! Template reaction: 1,3_Insertion_CO2 ! Flux pairs: C2H2O(282), S(452); CO2(114), S(452); ! Estimated using average of templates [CO2;R_H] + [CO2_Od;RR'] for rate rule [CO2_Od;R_H] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 4.0 ! family: 1,3_Insertion_CO2 CO2(114)+C2H2O(282)=S(452) 7.733360e+04 2.499 96.875
1105. CO2(114) + C2H2O(282) ⇔ S(453) 1,3_Insertion_CO2
T/[K] 500100015002000
log10(k/[mole,m,s]) -26.8-9.6-3.8-0.8
Arrhenius(A=(20.4811,'m^3/(mol*s)'), n=1.86833, Ea=(316.938,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [CO2_Cdd;R_H] Euclidian distance = 0 Multiplied by reaction path degeneracy 4.0 family: 1,3_Insertion_CO2""")
H298 (kcal/mol) = 29.60
S298 (cal/mol*K) = -22.02
G298 (kcal/mol) = 36.16
! Template reaction: 1,3_Insertion_CO2 ! Flux pairs: C2H2O(282), S(453); CO2(114), S(453); ! Estimated using an average for rate rule [CO2_Cdd;R_H] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 4.0 ! family: 1,3_Insertion_CO2 CO2(114)+C2H2O(282)=S(453) 2.048111e+07 1.868 75.750
1106. S(454) ⇔ CO2(114) + C2H2O(282) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -92.77
S298 (cal/mol*K) = 19.71
G298 (kcal/mol) = -98.65
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(454), C2H2O(282); S(454), CO2(114); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(454)=CO2(114)+C2H2O(282) 5.000000e+12 0.000 0.000
1107. S(455) ⇔ CO2(114) + C2H2O(282) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -98.17
S298 (cal/mol*K) = 22.37
G298 (kcal/mol) = -104.84
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(455), C2H2O(282); S(455), CO2(114); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(455)=CO2(114)+C2H2O(282) 5.000000e+12 0.000 0.000
1108. S(456) ⇔ CO2(114) + C2H2O(282) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -73.29
S298 (cal/mol*K) = 22.75
G298 (kcal/mol) = -80.07
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(456), C2H2O(282); S(456), CO2(114); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(456)=CO2(114)+C2H2O(282) 5.000000e+12 0.000 0.000
1109. S(457) ⇔ CO2(114) + C2H2O(282) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -78.17
S298 (cal/mol*K) = 17.00
G298 (kcal/mol) = -83.23
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(457), C2H2O(282); S(457), CO2(114); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(457)=CO2(114)+C2H2O(282) 5.000000e+12 0.000 0.000
1110. S(458) ⇔ CO2(114) + C2H2O(282) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -145.83
S298 (cal/mol*K) = 19.14
G298 (kcal/mol) = -151.53
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(458), C2H2O(282); S(458), CO2(114); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(458)=CO2(114)+C2H2O(282) 5.000000e+12 0.000 0.000
1111. S(459) ⇔ CO2(114) + C2H2O(282) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -80.40
S298 (cal/mol*K) = 22.63
G298 (kcal/mol) = -87.14
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(459), C2H2O(282); S(459), CO2(114); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(459)=CO2(114)+C2H2O(282) 5.000000e+12 0.000 0.000
1112. CHO2(133) + C2HO(283) ⇔ CO2(114) + C2H2O(282) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.5+7.5+7.5+7.5
Arrhenius(A=(3.01e+13,'cm^3/(mol*s)','*|/',2.5), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [Cd_pri_rad;O_Rrad] for rate rule [Cd_pri_rad;O_COrad] Euclidian distance = 1.0 family: Disproportionation""")
H298 (kcal/mol) = -111.69
S298 (cal/mol*K) = -12.06
G298 (kcal/mol) = -108.09
! Template reaction: Disproportionation ! Flux pairs: C2HO(283), C2H2O(282); CHO2(133), CO2(114); ! Estimated using template [Cd_pri_rad;O_Rrad] for rate rule [Cd_pri_rad;O_COrad] ! Euclidian distance = 1.0 ! family: Disproportionation CHO2(133)+C2HO(283)=CO2(114)+C2H2O(282) 3.010000e+13 0.000 0.000
1113. CHO2(70) + C2HO(283) ⇔ CO2(114) + C2H2O(282) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.9+6.1+6.2+6.2
Arrhenius(A=(6.45964e+06,'m^3/(mol*s)'), n=-0.14, Ea=(5.0208,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cd_pri_rad;XH_s_Rrad] for rate rule [Cd_pri_rad;COpri_Orad] Euclidian distance = 2.0 family: Disproportionation""")
H298 (kcal/mol) = -114.94
S298 (cal/mol*K) = -10.70
G298 (kcal/mol) = -111.75
! Template reaction: Disproportionation ! Estimated using template [Cd_pri_rad;XH_s_Rrad] for rate rule [Cd_pri_rad;COpri_Orad] ! Euclidian distance = 2.0 ! family: Disproportionation CHO2(70)+C2HO(283)=CO2(114)+C2H2O(282) 6.459636e+12 -0.140 1.200
1114. S(460) ⇔ CO2(114) + C2H2O(282) Retroene
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.5+10.1+10.6+10.7
Arrhenius(A=(3.29914e+17,'s^-1'), n=-1.73308, Ea=(41.7181,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.16692063000437535, var=8.814681701569807, Tref=1000.0, N=65, correlation='Root',), comment="""BM rule fitted to 2 training reactions at node Root Total Standard Deviation in ln(k): 6.371362717619001 Exact match found for rate rule [Root] Euclidian distance = 0 family: Retroene""")
H298 (kcal/mol) = -96.88
S298 (cal/mol*K) = 28.01
G298 (kcal/mol) = -105.23
! Template reaction: Retroene ! Flux pairs: S(460), CO2(114); S(460), C2H2O(282); ! BM rule fitted to 2 training reactions at node Root ! Total Standard Deviation in ln(k): 6.371362717619001 ! Exact match found for rate rule [Root] ! Euclidian distance = 0 ! family: Retroene S(460)=CO2(114)+C2H2O(282) 3.299140e+17 -1.733 9.971
1115. S(461) ⇔ CO2(114) + C2H2O(282) Retroene
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.9+6.4+8.0+8.8
Arrhenius(A=(3.29914e+17,'s^-1'), n=-1.73308, Ea=(114.188,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.16692063000437535, var=8.814681701569807, Tref=1000.0, N=65, correlation='Root',), comment="""BM rule fitted to 2 training reactions at node Root Total Standard Deviation in ln(k): 6.371362717619001 Exact match found for rate rule [Root] Euclidian distance = 0 family: Retroene""")
H298 (kcal/mol) = -37.37
S298 (cal/mol*K) = 32.20
G298 (kcal/mol) = -46.96
! Template reaction: Retroene ! Flux pairs: S(461), CO2(114); S(461), C2H2O(282); ! BM rule fitted to 2 training reactions at node Root ! Total Standard Deviation in ln(k): 6.371362717619001 ! Exact match found for rate rule [Root] ! Euclidian distance = 0 ! family: Retroene S(461)=CO2(114)+C2H2O(282) 3.299140e+17 -1.733 27.291
1116. C2H3O(403) + C2H4(165) ⇔ C2H2O(282) + C2H5(58) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+6.9+7.0+7.1
Arrhenius(A=(163881,'m^3/(mol*s)'), n=0.5625, Ea=(-0.56484,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_1centerbirad;O_Rrad] for rate rule [Y_1centerbirad;O_Cdrad] Euclidian distance = 1.0 family: Disproportionation""")
H298 (kcal/mol) = -89.99
S298 (cal/mol*K) = -8.27
G298 (kcal/mol) = -87.52
! Template reaction: Disproportionation ! Flux pairs: C2H4(165), C2H5(58); C2H3O(403), C2H2O(282); ! Estimated using template [Y_1centerbirad;O_Rrad] for rate rule [Y_1centerbirad;O_Cdrad] ! Euclidian distance = 1.0 ! family: Disproportionation C2H3O(403)+C2H4(165)=C2H2O(282)+C2H5(58) 1.638813e+11 0.562 -0.135
1117. C2H3O(404) + C2H4(165) ⇔ C2H2O(282) + C2H5(58) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.8+7.9+8.0+8.1
Arrhenius(A=(368035,'m^3/(mol*s)'), n=0.75, Ea=(-1.86188,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_1centerbirad;Cmethyl_Rrad] for rate rule [Y_1centerbirad;Cmethyl_COrad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 3.0 family: Disproportionation""")
H298 (kcal/mol) = -66.59
S298 (cal/mol*K) = -6.76
G298 (kcal/mol) = -64.57
! Template reaction: Disproportionation ! Estimated using template [Y_1centerbirad;Cmethyl_Rrad] for rate rule [Y_1centerbirad;Cmethyl_COrad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 3.0 ! family: Disproportionation C2H3O(404)+C2H4(165)=C2H2O(282)+C2H5(58) 3.680353e+11 0.750 -0.445
1118. C2H3O(288) + C2H4(165) ⇔ C2H2O(282) + C2H5(58) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.3+3.7+4.2+4.4
Arrhenius(A=(127973,'m^3/(mol*s)'), n=0, Ea=(27.2657,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad_birad_trirad_quadrad;Cdpri_Rrad] for rate rule [Y_1centerbirad;Cdpri_Orad] Euclidian distance = 1.4142135623730951 family: Disproportionation""")
H298 (kcal/mol) = -66.25
S298 (cal/mol*K) = -2.68
G298 (kcal/mol) = -65.46
! Template reaction: Disproportionation ! Estimated using template [Y_rad_birad_trirad_quadrad;Cdpri_Rrad] for rate rule [Y_1centerbirad;Cdpri_Orad] ! Euclidian distance = 1.4142135623730951 ! family: Disproportionation C2H3O(288)+C2H4(165)=C2H2O(282)+C2H5(58) 1.279734e+11 0.000 6.517
1119. C2H3O(403) + C2H4(167) ⇔ C2H2O(282) + C2H5(58) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+7.3+7.4+7.5
Arrhenius(A=(43158.4,'m^3/(mol*s)'), n=0.872005, Ea=(-0.430616,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;O_Rrad] for rate rule [Y_rad;O_Cdrad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -80.89
S298 (cal/mol*K) = -11.54
G298 (kcal/mol) = -77.45
! Template reaction: Disproportionation ! Estimated using template [Y_rad;O_Rrad] for rate rule [Y_rad;O_Cdrad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation C2H3O(403)+C2H4(167)=C2H2O(282)+C2H5(58) 4.315842e+10 0.872 -0.103
1120. C2H3O(404) + C2H4(167) ⇔ C2H2O(282) + C2H5(58) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.2+7.2+7.2+7.3
Arrhenius(A=(5.50745e+06,'m^3/(mol*s)'), n=0.148097, Ea=(-0.843163,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;Cmethyl_Rrad] for rate rule [Y_rad;Cmethyl_COrad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 6.0 family: Disproportionation""")
H298 (kcal/mol) = -57.49
S298 (cal/mol*K) = -10.03
G298 (kcal/mol) = -54.50
! Template reaction: Disproportionation ! Estimated using template [Y_rad;Cmethyl_Rrad] for rate rule [Y_rad;Cmethyl_COrad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 6.0 ! family: Disproportionation C2H3O(404)+C2H4(167)=C2H2O(282)+C2H5(58) 5.507446e+12 0.148 -0.202
1121. C2H3O(288) + C2H4(167) ⇔ C2H2O(282) + C2H5(58) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.2+5.5+6.0+6.2
Arrhenius(A=(6.96062e+06,'m^3/(mol*s)'), n=0, Ea=(25.104,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;Cdpri_Rrad] for rate rule [Y_rad;Cdpri_Orad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -57.15
S298 (cal/mol*K) = -5.95
G298 (kcal/mol) = -55.38
! Template reaction: Disproportionation ! Estimated using template [Y_rad;Cdpri_Rrad] for rate rule [Y_rad;Cdpri_Orad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation C2H3O(288)+C2H4(167)=C2H2O(282)+C2H5(58) 6.960624e+12 0.000 6.000
1122. C2HO(283) + CC(14) ⇔ C2H2O(282) + C2H5(58) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.7+2.3+4.3+5.5
Arrhenius(A=(0.099,'cm^3/(mol*s)'), n=4.34, Ea=(71.128,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""From training reaction 888 used for C/H3/Cs\H3;Cd_Cdd_rad/H Exact match found for rate rule [C/H3/Cs\H3;Cd_Cdd_rad/H] Euclidian distance = 0 Multiplied by reaction path degeneracy 6.0 family: H_Abstraction""")
H298 (kcal/mol) = -10.10
S298 (cal/mol*K) = 2.03
G298 (kcal/mol) = -10.70
! Template reaction: H_Abstraction ! Flux pairs: CC(14), C2H5(58); C2HO(283), C2H2O(282); ! From training reaction 888 used for C/H3/Cs\H3;Cd_Cdd_rad/H ! Exact match found for rate rule [C/H3/Cs\H3;Cd_Cdd_rad/H] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 6.0 ! family: H_Abstraction C2HO(283)+CC(14)=C2H2O(282)+C2H5(58) 9.900000e-02 4.340 17.000
1123. C2H2O(282) + C2H5(58) ⇔ C4H7O(462) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.9+3.9+4.7+5.2
Arrhenius(A=(0.00243013,'m^3/(mol*s)'), n=2.5384, Ea=(21.9388,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R_R;CsJ-CsHH] for rate rule [Od_Cdd;CsJ-CsHH] Euclidian distance = 2.0 family: R_Addition_MultipleBond""")
H298 (kcal/mol) = 0.24
S298 (cal/mol*K) = -34.03
G298 (kcal/mol) = 10.38
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C2H5(58), C4H7O(462); C2H2O(282), C4H7O(462); ! Estimated using template [R_R;CsJ-CsHH] for rate rule [Od_Cdd;CsJ-CsHH] ! Euclidian distance = 2.0 ! family: R_Addition_MultipleBond C2H2O(282)+C2H5(58)=C4H7O(462) 2.430128e+03 2.538 5.244
1124. C2H2O(282) + C2H5(58) ⇔ C4H7O(463) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.7+3.8+5.0+5.7
Arrhenius(A=(0.0561524,'m^3/(mol*s)'), n=2.47384, Ea=(45.2178,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [Cds-HH_Ck;CsJ] for rate rule [Cds-HH_Ck;CsJ-CsHH] Euclidian distance = 1.0 family: R_Addition_MultipleBond""")
H298 (kcal/mol) = -28.78
S298 (cal/mol*K) = -31.93
G298 (kcal/mol) = -19.26
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C2H5(58), C4H7O(463); C2H2O(282), C4H7O(463); ! Estimated using template [Cds-HH_Ck;CsJ] for rate rule [Cds-HH_Ck;CsJ-CsHH] ! Euclidian distance = 1.0 ! family: R_Addition_MultipleBond C2H2O(282)+C2H5(58)=C4H7O(463) 5.615237e+04 2.474 10.807
1125. C2H2O(282) + C2H5(58) ⇔ C4H7O(464) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.2+3.1+4.4+5.0
Arrhenius(A=(8.04,'m^3/(mol*s)'), n=1.68, Ea=(54.1828,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cdd_Od;CsJ] for rate rule [Ck_O;CsJ-CsHH] Euclidian distance = 1.4142135623730951 family: R_Addition_MultipleBond""")
H298 (kcal/mol) = -35.19
S298 (cal/mol*K) = -35.47
G298 (kcal/mol) = -24.62
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C2H5(58), C4H7O(464); C2H2O(282), C4H7O(464); ! Estimated using template [Cdd_Od;CsJ] for rate rule [Ck_O;CsJ-CsHH] ! Euclidian distance = 1.4142135623730951 ! family: R_Addition_MultipleBond C2H2O(282)+C2H5(58)=C4H7O(464) 8.040000e+06 1.680 12.950
1126. C4H6O(465) ⇔ C2H2O(282) + C2H4(166) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -29.89
S298 (cal/mol*K) = 24.65
G298 (kcal/mol) = -37.23
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C4H6O(465), C2H2O(282); C4H6O(465), C2H4(166); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission C4H6O(465)=C2H2O(282)+C2H4(166) 5.000000e+12 0.000 0.000
1127. C4H6O(466) ⇔ C2H2O(282) + C2H4(166) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -66.99
S298 (cal/mol*K) = 24.36
G298 (kcal/mol) = -74.25
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C4H6O(466), C2H2O(282); C4H6O(466), C2H4(166); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission C4H6O(466)=C2H2O(282)+C2H4(166) 5.000000e+12 0.000 0.000
1128. C4H6O(467) ⇔ C2H2O(282) + C2H4(166) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -36.30
S298 (cal/mol*K) = 21.11
G298 (kcal/mol) = -42.59
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C4H6O(467), C2H2O(282); C4H6O(467), C2H4(166); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission C4H6O(467)=C2H2O(282)+C2H4(166) 5.000000e+12 0.000 0.000
1129. C2H2O(282) + C2H4(166) ⇔ C4H6O(468) 2+2_cycloaddition_Cd
T/[K] 500100015002000
log10(k/[mole,m,s]) -19.0-6.3-1.9+0.4
Arrhenius(A=(2.1121e+06,'cm^3/(mol*s)'), n=1.86, Ea=(232.9,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [db;doublebond] for rate rule [db_2H_2H;mb_CCO_2H] Euclidian distance = 2.8284271247461903 Multiplied by reaction path degeneracy 2.0 family: 2+2_cycloaddition_Cd""")
H298 (kcal/mol) = -25.45
S298 (cal/mol*K) = -36.64
G298 (kcal/mol) = -14.53
! Template reaction: 2+2_cycloaddition_Cd ! Flux pairs: C2H2O(282), C4H6O(468); C2H4(166), C4H6O(468); ! Estimated using template [db;doublebond] for rate rule [db_2H_2H;mb_CCO_2H] ! Euclidian distance = 2.8284271247461903 ! Multiplied by reaction path degeneracy 2.0 ! family: 2+2_cycloaddition_Cd C2H2O(282)+C2H4(166)=C4H6O(468) 2.112100e+06 1.860 55.664 DUPLICATE
1130. C2H2O(282) + C2H4(166) ⇔ C4H6O(468) 2+2_cycloaddition_Cd
T/[K] 500100015002000
log10(k/[mole,m,s]) -19.3-6.6-2.2+0.1
Arrhenius(A=(1.05605e+06,'cm^3/(mol*s)'), n=1.86, Ea=(232.9,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [db;doublebond] for rate rule [db_2H_2H;mb_COC_2H] Euclidian distance = 2.8284271247461903 family: 2+2_cycloaddition_Cd""")
H298 (kcal/mol) = -25.45
S298 (cal/mol*K) = -36.64
G298 (kcal/mol) = -14.53
! Template reaction: 2+2_cycloaddition_Cd ! Flux pairs: C2H2O(282), C4H6O(468); C2H4(166), C4H6O(468); ! Estimated using template [db;doublebond] for rate rule [db_2H_2H;mb_COC_2H] ! Euclidian distance = 2.8284271247461903 ! family: 2+2_cycloaddition_Cd C2H2O(282)+C2H4(166)=C4H6O(468) 1.056050e+06 1.860 55.664 DUPLICATE
1131. C2H3(183) + C2H3O(403) ⇔ C2H2O(282) + C2H4(166) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.5+7.5+7.5+7.5
Arrhenius(A=(3.01e+13,'cm^3/(mol*s)','*|/',2.5), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [Cd_pri_rad;O_Rrad] for rate rule [Cd_pri_rad;O_Cdrad] Euclidian distance = 1.0 family: Disproportionation""")
H298 (kcal/mol) = -90.99
S298 (cal/mol*K) = -13.65
G298 (kcal/mol) = -86.92
! Template reaction: Disproportionation ! Flux pairs: C2H3(183), C2H2O(282); C2H3O(403), C2H4(166); ! Estimated using template [Cd_pri_rad;O_Rrad] for rate rule [Cd_pri_rad;O_Cdrad] ! Euclidian distance = 1.0 ! family: Disproportionation C2H3(183)+C2H3O(403)=C2H2O(282)+C2H4(166) 3.010000e+13 0.000 0.000
1133. C2H3(183) + C2H3O(288) ⇔ C2H2O(282) + C2H4(166) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.8+5.1+5.5+5.7
Arrhenius(A=(2.41e+12,'cm^3/(mol*s)','*|/',3), n=0, Ea=(25.104,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [Cd_pri_rad;Cdpri_Rrad] for rate rule [Cd_pri_rad;Cdpri_Orad] Euclidian distance = 1.0 family: Disproportionation""")
H298 (kcal/mol) = -67.25
S298 (cal/mol*K) = -8.06
G298 (kcal/mol) = -64.85
! Template reaction: Disproportionation ! Estimated using template [Cd_pri_rad;Cdpri_Rrad] for rate rule [Cd_pri_rad;Cdpri_Orad] ! Euclidian distance = 1.0 ! family: Disproportionation C2H3(183)+C2H3O(288)=C2H2O(282)+C2H4(166) 2.410000e+12 0.000 6.000
1134. C2HO(283) + C2H5(58) ⇔ C2H2O(282) + C2H4(166) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+6.6+6.4+6.3
Arrhenius(A=(4.56e+14,'cm^3/(mol*s)','*|/',1.5), n=-0.7, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 11 used for Cd_pri_rad;Cmethyl_Csrad Exact match found for rate rule [Cd_pri_rad;Cmethyl_Csrad] Euclidian distance = 0 Multiplied by reaction path degeneracy 3.0 family: Disproportionation""")
H298 (kcal/mol) = -75.17
S298 (cal/mol*K) = -10.17
G298 (kcal/mol) = -72.14
! Template reaction: Disproportionation ! From training reaction 11 used for Cd_pri_rad;Cmethyl_Csrad ! Exact match found for rate rule [Cd_pri_rad;Cmethyl_Csrad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 3.0 ! family: Disproportionation C2HO(283)+C2H5(58)=C2H2O(282)+C2H4(166) 4.560000e+14 -0.700 0.000
1135. C4H6O(469) ⇔ C2H2O(282) + C2H4(166) Retroene
T/[K] 500100015002000
log10(k/[mole,m,s]) -3.5+3.9+6.5+7.9
Arrhenius(A=(556593,'s^-1'), n=1.69565, Ea=(131.996,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, correlation='Root_N-1R!H->C_N-3R!H-inRing_N-5R!H->O',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R!H->C_N-3R!H-inRing_N-5R!H->O Total Standard Deviation in ln(k): 11.540182761524994 Exact match found for rate rule [Root_N-1R!H->C_N-3R!H-inRing_N-5R!H->O] Euclidian distance = 0 Multiplied by reaction path degeneracy 3.0 family: Retroene""")
H298 (kcal/mol) = -9.14
S298 (cal/mol*K) = 37.20
G298 (kcal/mol) = -20.23
! Template reaction: Retroene ! Flux pairs: C4H6O(469), C2H4(166); C4H6O(469), C2H2O(282); ! BM rule fitted to 2 training reactions at node Root_N-1R!H->C_N-3R!H-inRing_N-5R!H->O ! Total Standard Deviation in ln(k): 11.540182761524994 ! Exact match found for rate rule [Root_N-1R!H->C_N-3R!H-inRing_N-5R!H->O] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 3.0 ! family: Retroene C4H6O(469)=C2H2O(282)+C2H4(166) 5.565930e+05 1.696 31.548
1136. C2H2(233) + C2H3O(403) ⇔ C2H2O(282) + C2H3(183) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+6.9+7.0+7.1
Arrhenius(A=(163881,'m^3/(mol*s)'), n=0.5625, Ea=(-0.56484,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_1centerbirad;O_Rrad] for rate rule [Y_1centerbirad;O_Cdrad] Euclidian distance = 1.0 family: Disproportionation""")
H298 (kcal/mol) = -106.22
S298 (cal/mol*K) = -8.53
G298 (kcal/mol) = -103.68
! Template reaction: Disproportionation ! Flux pairs: C2H2(233), C2H2O(282); C2H3O(403), C2H3(183); ! Estimated using template [Y_1centerbirad;O_Rrad] for rate rule [Y_1centerbirad;O_Cdrad] ! Euclidian distance = 1.0 ! family: Disproportionation C2H2(233)+C2H3O(403)=C2H2O(282)+C2H3(183) 1.638813e+11 0.562 -0.135
1137. C2H2(233) + C2H3O(404) ⇔ C2H2O(282) + C2H3(183) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.8+7.9+8.0+8.1
Arrhenius(A=(368035,'m^3/(mol*s)'), n=0.75, Ea=(-1.86188,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_1centerbirad;Cmethyl_Rrad] for rate rule [Y_1centerbirad;Cmethyl_COrad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 3.0 family: Disproportionation""")
H298 (kcal/mol) = -82.82
S298 (cal/mol*K) = -7.02
G298 (kcal/mol) = -80.73
! Template reaction: Disproportionation ! Estimated using template [Y_1centerbirad;Cmethyl_Rrad] for rate rule [Y_1centerbirad;Cmethyl_COrad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 3.0 ! family: Disproportionation C2H2(233)+C2H3O(404)=C2H2O(282)+C2H3(183) 3.680353e+11 0.750 -0.445
1138. C2H2(233) + C2H3O(288) ⇔ C2H2O(282) + C2H3(183) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.3+3.7+4.2+4.4
Arrhenius(A=(127973,'m^3/(mol*s)'), n=0, Ea=(27.2657,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad_birad_trirad_quadrad;Cdpri_Rrad] for rate rule [Y_1centerbirad;Cdpri_Orad] Euclidian distance = 1.4142135623730951 family: Disproportionation""")
H298 (kcal/mol) = -82.49
S298 (cal/mol*K) = -2.94
G298 (kcal/mol) = -81.61
! Template reaction: Disproportionation ! Estimated using template [Y_rad_birad_trirad_quadrad;Cdpri_Rrad] for rate rule [Y_1centerbirad;Cdpri_Orad] ! Euclidian distance = 1.4142135623730951 ! family: Disproportionation C2H2(233)+C2H3O(288)=C2H2O(282)+C2H3(183) 1.279734e+11 0.000 6.517
1139. C2H2(235) + C2H3O(403) ⇔ C2H2O(282) + C2H3(183) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+7.3+7.4+7.5
Arrhenius(A=(43158.4,'m^3/(mol*s)'), n=0.872005, Ea=(-0.430616,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;O_Rrad] for rate rule [Y_rad;O_Cdrad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -90.99
S298 (cal/mol*K) = -9.52
G298 (kcal/mol) = -88.15
! Template reaction: Disproportionation ! Estimated using template [Y_rad;O_Rrad] for rate rule [Y_rad;O_Cdrad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation C2H2(235)+C2H3O(403)=C2H2O(282)+C2H3(183) 4.315842e+10 0.872 -0.103
1140. C2H2(235) + C2H3O(404) ⇔ C2H2O(282) + C2H3(183) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.2+7.2+7.2+7.3
Arrhenius(A=(5.50745e+06,'m^3/(mol*s)'), n=0.148097, Ea=(-0.843163,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;Cmethyl_Rrad] for rate rule [Y_rad;Cmethyl_COrad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 6.0 family: Disproportionation""")
H298 (kcal/mol) = -67.59
S298 (cal/mol*K) = -8.01
G298 (kcal/mol) = -65.20
! Template reaction: Disproportionation ! Estimated using template [Y_rad;Cmethyl_Rrad] for rate rule [Y_rad;Cmethyl_COrad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 6.0 ! family: Disproportionation C2H2(235)+C2H3O(404)=C2H2O(282)+C2H3(183) 5.507446e+12 0.148 -0.202
1141. C2H2(235) + C2H3O(288) ⇔ C2H2O(282) + C2H3(183) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.2+5.5+6.0+6.2
Arrhenius(A=(6.96062e+06,'m^3/(mol*s)'), n=0, Ea=(25.104,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;Cdpri_Rrad] for rate rule [Y_rad;Cdpri_Orad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -67.25
S298 (cal/mol*K) = -3.93
G298 (kcal/mol) = -66.09
! Template reaction: Disproportionation ! Estimated using template [Y_rad;Cdpri_Rrad] for rate rule [Y_rad;Cdpri_Orad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation C2H2(235)+C2H3O(288)=C2H2O(282)+C2H3(183) 6.960624e+12 0.000 6.000
1142. C2HO(283) + C2H4(165) ⇔ C2H2O(282) + C2H3(183) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+7.3+7.6+7.8
Arrhenius(A=(18.2301,'m^3/(mol*s)'), n=1.92811, Ea=(-4.76984,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;XH_s_Rbirad] for rate rule [Cd_pri_rad;CH_s_Rbirad] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 3.0 family: Disproportionation""")
H298 (kcal/mol) = -74.17
S298 (cal/mol*K) = -4.79
G298 (kcal/mol) = -72.75
! Template reaction: Disproportionation ! Estimated using template [Y_rad;XH_s_Rbirad] for rate rule [Cd_pri_rad;CH_s_Rbirad] ! Euclidian distance = 2.23606797749979 ! Multiplied by reaction path degeneracy 3.0 ! family: Disproportionation C2HO(283)+C2H4(165)=C2H2O(282)+C2H3(183) 1.823005e+07 1.928 -1.140
1143. C2HO(283) + C2H4(166) ⇔ C2H2O(282) + C2H3(183) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -5.0+1.2+3.6+4.9
Arrhenius(A=(0.1052,'cm^3/(mol*s)'), n=4.34, Ea=(92.8848,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""From training reaction 1585 used for Cd/H2/NonDeC;Cd_Cdd_rad/H Exact match found for rate rule [Cd/H2/NonDeC;Cd_Cdd_rad/H] Euclidian distance = 0 Multiplied by reaction path degeneracy 4.0 family: H_Abstraction""")
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 1.38
G298 (kcal/mol) = -0.41
! Template reaction: H_Abstraction ! Flux pairs: C2H4(166), C2H3(183); C2HO(283), C2H2O(282); ! From training reaction 1585 used for Cd/H2/NonDeC;Cd_Cdd_rad/H ! Exact match found for rate rule [Cd/H2/NonDeC;Cd_Cdd_rad/H] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 4.0 ! family: H_Abstraction C2HO(283)+C2H4(166)=C2H2O(282)+C2H3(183) 1.052000e-01 4.340 22.200
1144. C2H2O(282) + C2H3(183) ⇔ C4H5O(470) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.8+5.1+5.7+6.0
Arrhenius(A=(0.889156,'m^3/(mol*s)'), n=1.94798, Ea=(13.5635,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R_R;CdsJ-H] for rate rule [Od_Cdd;CdsJ-H] Euclidian distance = 2.0 family: R_Addition_MultipleBond""")
H298 (kcal/mol) = -6.09
S298 (cal/mol*K) = -28.70
G298 (kcal/mol) = 2.46
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C2H3(183), C4H5O(470); C2H2O(282), C4H5O(470); ! Estimated using template [R_R;CdsJ-H] for rate rule [Od_Cdd;CdsJ-H] ! Euclidian distance = 2.0 ! family: R_Addition_MultipleBond C2H2O(282)+C2H3(183)=C4H5O(470) 8.891562e+05 1.948 3.242
1145. C2H2O(282) + C2H3(183) ⇔ C4H5O(471) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.6+4.0+5.0+5.5
Arrhenius(A=(0.0201654,'m^3/(mol*s)'), n=2.44192, Ea=(31.4476,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Cds_Cdd;CdsJ-H] + [Cds-HH_Ck;CJ] for rate rule [Cds-HH_Ck;CdsJ-H] Euclidian distance = 2.0 family: R_Addition_MultipleBond""")
H298 (kcal/mol) = -40.48
S298 (cal/mol*K) = -34.06
G298 (kcal/mol) = -30.33
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C2H3(183), C4H5O(471); C2H2O(282), C4H5O(471); ! Estimated using average of templates [Cds_Cdd;CdsJ-H] + [Cds-HH_Ck;CJ] for rate rule [Cds-HH_Ck;CdsJ-H] ! Euclidian distance = 2.0 ! family: R_Addition_MultipleBond C2H2O(282)+C2H3(183)=C4H5O(471) 2.016542e+04 2.442 7.516
1146. C2H2O(282) + C2H3(183) ⇔ C4H5O(472) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.3+4.7+5.3+5.7
Arrhenius(A=(0.0131003,'m^3/(mol*s)'), n=2.40999, Ea=(12.7705,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cd_R;CdsJ-H] for rate rule [Ck_O;CdsJ-H] Euclidian distance = 2.0 family: R_Addition_MultipleBond""")
H298 (kcal/mol) = -51.74
S298 (cal/mol*K) = -38.33
G298 (kcal/mol) = -40.32
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C2H3(183), C4H5O(472); C2H2O(282), C4H5O(472); ! Estimated using template [Cd_R;CdsJ-H] for rate rule [Ck_O;CdsJ-H] ! Euclidian distance = 2.0 ! family: R_Addition_MultipleBond C2H2O(282)+C2H3(183)=C4H5O(472) 1.310028e+04 2.410 3.052
1147. C4H4O(473) ⇔ C#C(234) + C2H2O(282) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -25.12
S298 (cal/mol*K) = 28.35
G298 (kcal/mol) = -33.56
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C4H4O(473), C2H2O(282); C4H4O(473), C#C(234); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission C4H4O(473)=C#C(234)+C2H2O(282) 5.000000e+12 0.000 0.000
1148. C4H4O(474) ⇔ C#C(234) + C2H2O(282) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -70.77
S298 (cal/mol*K) = 18.72
G298 (kcal/mol) = -76.34
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C4H4O(474), C2H2O(282); C4H4O(474), C#C(234); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission C4H4O(474)=C#C(234)+C2H2O(282) 5.000000e+12 0.000 0.000
1149. C4H4O(475) ⇔ C#C(234) + C2H2O(282) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -36.37
S298 (cal/mol*K) = 24.09
G298 (kcal/mol) = -43.55
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C4H4O(475), C2H2O(282); C4H4O(475), C#C(234); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission C4H4O(475)=C#C(234)+C2H2O(282) 5.000000e+12 0.000 0.000
1150. C2H(246) + C2H3O(403) ⇔ C#C(234) + C2H2O(282) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+7.1+7.1+7.1
Arrhenius(A=(1.20333e+13,'cm^3/(mol*s)','*|/',5), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [Ct_rad/Ct;O_Rrad] for rate rule [Ct_rad/Ct;O_Cdrad] Euclidian distance = 1.0 family: Disproportionation""")
H298 (kcal/mol) = -112.49
S298 (cal/mol*K) = -12.99
G298 (kcal/mol) = -108.62
! Template reaction: Disproportionation ! Flux pairs: C2H(246), C2H2O(282); C2H3O(403), C#C(234); ! Estimated using template [Ct_rad/Ct;O_Rrad] for rate rule [Ct_rad/Ct;O_Cdrad] ! Euclidian distance = 1.0 ! family: Disproportionation C2H(246)+C2H3O(403)=C#C(234)+C2H2O(282) 1.203333e+13 0.000 0.000
1151. C2H(246) + C2H3O(404) ⇔ C#C(234) + C2H2O(282) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+7.0+7.0+7.0
Arrhenius(A=(1.083e+13,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [Ct_rad/Ct;Cmethyl_Rrad] for rate rule [Ct_rad/Ct;Cmethyl_COrad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 3.0 family: Disproportionation""")
H298 (kcal/mol) = -89.09
S298 (cal/mol*K) = -11.48
G298 (kcal/mol) = -85.67
! Template reaction: Disproportionation ! Estimated using template [Ct_rad/Ct;Cmethyl_Rrad] for rate rule [Ct_rad/Ct;Cmethyl_COrad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 3.0 ! family: Disproportionation C2H(246)+C2H3O(404)=C#C(234)+C2H2O(282) 1.083000e+13 0.000 0.000
1152. C2H(246) + C2H3O(288) ⇔ C#C(234) + C2H2O(282) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+6.8+6.8+6.8
Arrhenius(A=(6.30423e+06,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Ct_rad/Ct;XH_s_Rrad] for rate rule [Ct_rad/Ct;Cdpri_Orad] Euclidian distance = 2.0 family: Disproportionation""")
H298 (kcal/mol) = -88.75
S298 (cal/mol*K) = -7.40
G298 (kcal/mol) = -86.55
! Template reaction: Disproportionation ! Estimated using template [Ct_rad/Ct;XH_s_Rrad] for rate rule [Ct_rad/Ct;Cdpri_Orad] ! Euclidian distance = 2.0 ! family: Disproportionation C2H(246)+C2H3O(288)=C#C(234)+C2H2O(282) 6.304228e+12 0.000 0.000
1153. C2HO(283) + C2H3(183) ⇔ C#C(234) + C2H2O(282) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.5+6.8+7.0+7.2
Arrhenius(A=(8.20464,'m^3/(mol*s)'), n=1.87713, Ea=(-4.66621,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;Cds/H2_d_Rrad] for rate rule [Cd_pri_rad;Cds/H2_d_Crad] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -76.85
S298 (cal/mol*K) = -11.35
G298 (kcal/mol) = -73.47
! Template reaction: Disproportionation ! Estimated using template [Y_rad;Cds/H2_d_Rrad] for rate rule [Cd_pri_rad;Cds/H2_d_Crad] ! Euclidian distance = 2.23606797749979 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation C2HO(283)+C2H3(183)=C#C(234)+C2H2O(282) 8.204641e+06 1.877 -1.115
1154. C4H4O(476) ⇔ C#C(234) + C2H2O(282) Retroene
T/[K] 500100015002000
log10(k/[mole,m,s]) -4.6+3.3+6.0+7.5
Arrhenius(A=(371062,'s^-1'), n=1.69565, Ea=(141.207,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, correlation='Root_N-1R!H->C_N-3R!H-inRing_N-5R!H->O',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R!H->C_N-3R!H-inRing_N-5R!H->O Total Standard Deviation in ln(k): 11.540182761524994 Exact match found for rate rule [Root_N-1R!H->C_N-3R!H-inRing_N-5R!H->O] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Retroene""")
H298 (kcal/mol) = -4.49
S298 (cal/mol*K) = 30.70
G298 (kcal/mol) = -13.64
! Template reaction: Retroene ! Flux pairs: C4H4O(476), C#C(234); C4H4O(476), C2H2O(282); ! BM rule fitted to 2 training reactions at node Root_N-1R!H->C_N-3R!H-inRing_N-5R!H->O ! Total Standard Deviation in ln(k): 11.540182761524994 ! Exact match found for rate rule [Root_N-1R!H->C_N-3R!H-inRing_N-5R!H->O] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Retroene C4H4O(476)=C#C(234)+C2H2O(282) 3.710620e+05 1.696 33.749
1155. S(477) ⇔ C2H2O(282) + C2H2O(282) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -13.68
S298 (cal/mol*K) = 32.79
G298 (kcal/mol) = -23.45
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(477), C2H2O(282); S(477), C2H2O(282); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(477)=C2H2O(282)+C2H2O(282) 5.000000e+12 0.000 0.000
1156. S(478) ⇔ C2H2O(282) + C2H2O(282) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -51.50
S298 (cal/mol*K) = 20.57
G298 (kcal/mol) = -57.63
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(478), C2H2O(282); S(478), C2H2O(282); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(478)=C2H2O(282)+C2H2O(282) 5.000000e+12 0.000 0.000
1157. S(479) ⇔ C2H2O(282) + C2H2O(282) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -24.66
S298 (cal/mol*K) = 26.66
G298 (kcal/mol) = -32.60
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(479), C2H2O(282); S(479), C2H2O(282); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(479)=C2H2O(282)+C2H2O(282) 5.000000e+12 0.000 0.000
1158. S(480) ⇔ C2H2O(282) + C2H2O(282) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -156.98
S298 (cal/mol*K) = 11.56
G298 (kcal/mol) = -160.42
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(480), C2H2O(282); S(480), C2H2O(282); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(480)=C2H2O(282)+C2H2O(282) 5.000000e+12 0.000 0.000
1159. S(481) ⇔ C2H2O(282) + C2H2O(282) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -61.25
S298 (cal/mol*K) = 24.05
G298 (kcal/mol) = -68.41
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(481), C2H2O(282); S(481), C2H2O(282); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(481)=C2H2O(282)+C2H2O(282) 5.000000e+12 0.000 0.000
1160. S(482) ⇔ C2H2O(282) + C2H2O(282) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -29.90
S298 (cal/mol*K) = 20.79
G298 (kcal/mol) = -36.09
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(482), C2H2O(282); S(482), C2H2O(282); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(482)=C2H2O(282)+C2H2O(282) 5.000000e+12 0.000 0.000
1161. C2H2O(282) + C2H2O(282) ⇔ S(483) 2+2_cycloaddition_CCO
T/[K] 500100015002000
log10(k/[mole,m,s]) -14.6-5.0-1.8-0.2
Arrhenius(A=(3.46e+10,'cm^3/(mol*s)'), n=0, Ea=(182.924,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [CCO;doublebond] for rate rule [CCO_2H;mb_CCO_2H] Euclidian distance = 2.23606797749979 family: 2+2_cycloaddition_CCO""")
H298 (kcal/mol) = -19.71
S298 (cal/mol*K) = -36.86
G298 (kcal/mol) = -8.73
! Template reaction: 2+2_cycloaddition_CCO ! Flux pairs: C2H2O(282), S(483); C2H2O(282), S(483); ! Estimated using template [CCO;doublebond] for rate rule [CCO_2H;mb_CCO_2H] ! Euclidian distance = 2.23606797749979 ! family: 2+2_cycloaddition_CCO C2H2O(282)+C2H2O(282)=S(483) 3.460000e+10 0.000 43.720
1162. C2H2O(282) + C2H2O(282) ⇔ S(484) 2+2_cycloaddition_CCO
T/[K] 500100015002000
log10(k/[mole,m,s]) -14.6-5.0-1.8-0.2
Arrhenius(A=(3.46e+10,'cm^3/(mol*s)'), n=0, Ea=(182.924,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [CCO;doublebond] for rate rule [CCO_2H;mb_COC_2H] Euclidian distance = 2.23606797749979 family: 2+2_cycloaddition_CCO""")
H298 (kcal/mol) = -19.09
S298 (cal/mol*K) = -36.44
G298 (kcal/mol) = -8.23
! Template reaction: 2+2_cycloaddition_CCO ! Flux pairs: C2H2O(282), S(484); C2H2O(282), S(484); ! Estimated using template [CCO;doublebond] for rate rule [CCO_2H;mb_COC_2H] ! Euclidian distance = 2.23606797749979 ! family: 2+2_cycloaddition_CCO C2H2O(282)+C2H2O(282)=S(484) 3.460000e+10 0.000 43.720
1163. C2HO(283) + C2H3O(403) ⇔ C2H2O(282) + C2H2O(282) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.5+7.5+7.5+7.5
Arrhenius(A=(3.01e+13,'cm^3/(mol*s)','*|/',2.5), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [Cd_pri_rad;O_Rrad] for rate rule [Cd_pri_rad;O_Cdrad] Euclidian distance = 1.0 family: Disproportionation""")
H298 (kcal/mol) = -90.99
S298 (cal/mol*K) = -12.27
G298 (kcal/mol) = -87.33
! Template reaction: Disproportionation ! Flux pairs: C2HO(283), C2H2O(282); C2H3O(403), C2H2O(282); ! Estimated using template [Cd_pri_rad;O_Rrad] for rate rule [Cd_pri_rad;O_Cdrad] ! Euclidian distance = 1.0 ! family: Disproportionation C2HO(283)+C2H3O(403)=C2H2O(282)+C2H2O(282) 3.010000e+13 0.000 0.000
1164. C2HO(283) + C2H3O(404) ⇔ C2H2O(282) + C2H2O(282) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+6.6+6.4+6.3
Arrhenius(A=(4.56e+14,'cm^3/(mol*s)','*|/',1.5), n=-0.7, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [Cd_pri_rad;Cmethyl_Rrad] for rate rule [Cd_pri_rad;Cmethyl_COrad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 3.0 family: Disproportionation""")
H298 (kcal/mol) = -67.59
S298 (cal/mol*K) = -10.76
G298 (kcal/mol) = -64.38
! Template reaction: Disproportionation ! Estimated using template [Cd_pri_rad;Cmethyl_Rrad] for rate rule [Cd_pri_rad;Cmethyl_COrad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 3.0 ! family: Disproportionation C2HO(283)+C2H3O(404)=C2H2O(282)+C2H2O(282) 4.560000e+14 -0.700 0.000
1165. C2HO(283) + C2H3O(288) ⇔ C2H2O(282) + C2H2O(282) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.8+5.1+5.5+5.7
Arrhenius(A=(2.41e+12,'cm^3/(mol*s)','*|/',3), n=0, Ea=(25.104,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [Cd_pri_rad;Cdpri_Rrad] for rate rule [Cd_pri_rad;Cdpri_Orad] Euclidian distance = 1.0 family: Disproportionation""")
H298 (kcal/mol) = -67.25
S298 (cal/mol*K) = -6.68
G298 (kcal/mol) = -65.26
! Template reaction: Disproportionation ! Estimated using template [Cd_pri_rad;Cdpri_Rrad] for rate rule [Cd_pri_rad;Cdpri_Orad] ! Euclidian distance = 1.0 ! family: Disproportionation C2HO(283)+C2H3O(288)=C2H2O(282)+C2H2O(282) 2.410000e+12 0.000 6.000
1166. S(485) ⇔ C2H2O(282) + C2H2O(282) Retroene
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.6+10.2+10.6+10.7
Arrhenius(A=(3.29914e+17,'s^-1'), n=-1.73308, Ea=(40.8041,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.16692063000437535, var=8.814681701569807, Tref=1000.0, N=65, correlation='Root',), comment="""BM rule fitted to 2 training reactions at node Root Total Standard Deviation in ln(k): 6.371362717619001 Exact match found for rate rule [Root] Euclidian distance = 0 family: Retroene""")
H298 (kcal/mol) = -97.94
S298 (cal/mol*K) = 27.85
G298 (kcal/mol) = -106.24
! Template reaction: Retroene ! Flux pairs: S(485), C2H2O(282); S(485), C2H2O(282); ! BM rule fitted to 2 training reactions at node Root ! Total Standard Deviation in ln(k): 6.371362717619001 ! Exact match found for rate rule [Root] ! Euclidian distance = 0 ! family: Retroene S(485)=C2H2O(282)+C2H2O(282) 3.299140e+17 -1.733 9.752
1167. S(486) ⇔ C2H2O(282) + C2H2O(282) Retroene
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.4+4.2+6.6+7.8
Arrhenius(A=(185531,'s^-1'), n=1.69565, Ea=(116.908,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, correlation='Root_N-1R!H->C_N-3R!H-inRing_N-5R!H->O',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R!H->C_N-3R!H-inRing_N-5R!H->O Total Standard Deviation in ln(k): 11.540182761524994 Exact match found for rate rule [Root_N-1R!H->C_N-3R!H-inRing_N-5R!H->O] Euclidian distance = 0 family: Retroene""")
H298 (kcal/mol) = -17.17
S298 (cal/mol*K) = 35.75
G298 (kcal/mol) = -27.83
! Template reaction: Retroene ! Flux pairs: S(486), C2H2O(282); S(486), C2H2O(282); ! BM rule fitted to 2 training reactions at node Root_N-1R!H->C_N-3R!H-inRing_N-5R!H->O ! Total Standard Deviation in ln(k): 11.540182761524994 ! Exact match found for rate rule [Root_N-1R!H->C_N-3R!H-inRing_N-5R!H->O] ! Euclidian distance = 0 ! family: Retroene S(486)=C2H2O(282)+C2H2O(282) 1.855310e+05 1.696 27.942
1168. S(487) ⇔ C2H2O(282) + C2H2O(282) Retroene
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.2+6.0+7.8+8.6
Arrhenius(A=(3.29914e+17,'s^-1'), n=-1.73308, Ea=(121.194,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.16692063000437535, var=8.814681701569807, Tref=1000.0, N=65, correlation='Root',), comment="""BM rule fitted to 2 training reactions at node Root Total Standard Deviation in ln(k): 6.371362717619001 Exact match found for rate rule [Root] Euclidian distance = 0 family: Retroene""")
H298 (kcal/mol) = -33.04
S298 (cal/mol*K) = 32.26
G298 (kcal/mol) = -42.66
! Template reaction: Retroene ! Flux pairs: S(487), C2H2O(282); S(487), C2H2O(282); ! BM rule fitted to 2 training reactions at node Root ! Total Standard Deviation in ln(k): 6.371362717619001 ! Exact match found for rate rule [Root] ! Euclidian distance = 0 ! family: Retroene S(487)=C2H2O(282)+C2H2O(282) 3.299140e+17 -1.733 28.966
1169. S(488) ⇔ C2H2O(282) + C2H2O(282) Retroene
T/[K] 500100015002000
log10(k/[mole,m,s]) -5.8+2.8+5.8+7.3
Arrhenius(A=(556593,'s^-1'), n=1.69565, Ea=(154.467,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, correlation='Root_N-1R!H->C_N-3R!H-inRing_N-5R!H->O',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R!H->C_N-3R!H-inRing_N-5R!H->O Total Standard Deviation in ln(k): 11.540182761524994 Exact match found for rate rule [Root_N-1R!H->C_N-3R!H-inRing_N-5R!H->O] Euclidian distance = 0 Multiplied by reaction path degeneracy 3.0 family: Retroene""")
H298 (kcal/mol) = 1.91
S298 (cal/mol*K) = 33.97
G298 (kcal/mol) = -8.21
! Template reaction: Retroene ! Flux pairs: S(488), C2H2O(282); S(488), C2H2O(282); ! BM rule fitted to 2 training reactions at node Root_N-1R!H->C_N-3R!H-inRing_N-5R!H->O ! Total Standard Deviation in ln(k): 11.540182761524994 ! Exact match found for rate rule [Root_N-1R!H->C_N-3R!H-inRing_N-5R!H->O] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 3.0 ! family: Retroene S(488)=C2H2O(282)+C2H2O(282) 5.565930e+05 1.696 36.918
1170. S(407) ⇔ O2(S)(489) + C2H2O(282) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.8+9.2+10.4+11.0
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(66.0626,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission Ea raised from 0.0 to 66.1 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 17.14
S298 (cal/mol*K) = 25.71
G298 (kcal/mol) = 9.47
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(407), O2(S)(489); S(407), C2H2O(282); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission ! Ea raised from 0.0 to 66.1 kJ/mol to match endothermicity of reaction. S(407)=O2(S)(489)+C2H2O(282) 5.000000e+12 0.000 15.789
1172. CO3t2(74) + CH2(T)(8) ⇔ S(407) Birad_R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.0+2.8+3.6+4.1
Arrhenius(A=(3.22604e+07,'m^3/(mol*s)'), n=-0.594572, Ea=(56.8079,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;Birad] for rate rule [CO_rad/NonDe;Birad] Euclidian distance = 3.0 family: Birad_R_Recombination""")
H298 (kcal/mol) = -128.20
S298 (cal/mol*K) = -34.29
G298 (kcal/mol) = -117.98
! Template reaction: Birad_R_Recombination ! Flux pairs: CO3t2(74), S(407); CH2(T)(8), S(407); ! Estimated using template [Y_rad;Birad] for rate rule [CO_rad/NonDe;Birad] ! Euclidian distance = 3.0 ! family: Birad_R_Recombination CO3t2(74)+CH2(T)(8)=S(407) 3.226042e+13 -0.595 13.577
1173. H(6) + C2HO3(490) ⇔ S(407) Birad_R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+7.0+7.0+7.0
Arrhenius(A=(1e+07,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [H_rad;Birad] Euclidian distance = 0 family: Birad_R_Recombination""")
H298 (kcal/mol) = -108.53
S298 (cal/mol*K) = -25.96
G298 (kcal/mol) = -100.79
! Template reaction: Birad_R_Recombination ! Flux pairs: H(6), S(407); C2HO3(490), S(407); ! Estimated using an average for rate rule [H_rad;Birad] ! Euclidian distance = 0 ! family: Birad_R_Recombination H(6)+C2HO3(490)=S(407) 1.000000e+13 0.000 0.000
1176. S(407) ⇔ S(493) Intra_R_Add_Endocyclic
T/[K] 500100015002000
log10(k/[mole,m,s]) -8.9+1.8+5.4+7.2
Arrhenius(A=(1.06515e+11,'s^-1'), n=0.446259, Ea=(202.448,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R3_linear;multiplebond_intra;radadd_intra_cs2H] for rate rule [R3_CO;carbonyl_intra_Nd;radadd_intra_cs2H] Euclidian distance = 2.23606797749979 family: Intra_R_Add_Endocyclic""")
H298 (kcal/mol) = 48.39
S298 (cal/mol*K) = -2.87
G298 (kcal/mol) = 49.24
! Template reaction: Intra_R_Add_Endocyclic ! Flux pairs: S(407), S(493); ! Estimated using template [R3_linear;multiplebond_intra;radadd_intra_cs2H] for rate rule [R3_CO;carbonyl_intra_Nd;radadd_intra_cs2H] ! Euclidian distance = 2.23606797749979 ! family: Intra_R_Add_Endocyclic S(407)=S(493) 1.065155e+11 0.446 48.386
1177. S(407) ⇔ S(494) Intra_R_Add_Endocyclic
T/[K] 500100015002000
log10(k/[mole,m,s]) -33.9-11.0-3.4+0.5
Arrhenius(A=(1.503e+11,'s^-1'), n=0.221, Ea=(437.606,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [R4_S_CO;carbonyl_intra;radadd_intra_O] Euclidian distance = 0 family: Intra_R_Add_Endocyclic Ea raised from 435.7 to 437.6 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 104.14
S298 (cal/mol*K) = -1.39
G298 (kcal/mol) = 104.55
! Template reaction: Intra_R_Add_Endocyclic ! Flux pairs: S(407), S(494); ! Estimated using an average for rate rule [R4_S_CO;carbonyl_intra;radadd_intra_O] ! Euclidian distance = 0 ! family: Intra_R_Add_Endocyclic ! Ea raised from 435.7 to 437.6 kJ/mol to match endothermicity of reaction. S(407)=S(494) 1.503000e+11 0.221 104.590
1178. S(407) ⇔ S(495) Intra_R_Add_Exocyclic
T/[K] 500100015002000
log10(k/[mole,m,s]) -11.9+0.6+4.7+6.8
Arrhenius(A=(7.785e+11,'s^-1'), n=0.342, Ea=(236.646,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R4_S;multiplebond_intra;radadd_intra_O] for rate rule [R4_S_CO;carbonylbond_intra;radadd_intra_O] Euclidian distance = 1.4142135623730951 family: Intra_R_Add_Exocyclic""")
H298 (kcal/mol) = 56.56
S298 (cal/mol*K) = -0.06
G298 (kcal/mol) = 56.58
! Template reaction: Intra_R_Add_Exocyclic ! Flux pairs: S(407), S(495); ! Estimated using template [R4_S;multiplebond_intra;radadd_intra_O] for rate rule [R4_S_CO;carbonylbond_intra;radadd_intra_O] ! Euclidian distance = 1.4142135623730951 ! family: Intra_R_Add_Exocyclic S(407)=S(495) 7.785000e+11 0.342 56.560
1179. oxygen(2) + C2H2O(286) ⇔ S(407) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.3+6.4+6.4+6.5
Arrhenius(A=(203262,'m^3/(mol*s)'), n=0.35323, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.0148472730165, var=2.75207767881, Tref=1000.0, N=9, correlation='Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-4R!H-R',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-4R!H-R Total Standard Deviation in ln(k): 3.36303735057 Exact match found for rate rule [Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-4R!H-R] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: R_Recombination""")
H298 (kcal/mol) = -47.16
S298 (cal/mol*K) = -34.03
G298 (kcal/mol) = -37.02
! Template reaction: R_Recombination ! Flux pairs: C2H2O(286), S(407); oxygen(2), S(407); ! BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-4R!H-R ! Total Standard Deviation in ln(k): 3.36303735057 ! Exact match found for rate rule [Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-4R!H-R] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: R_Recombination oxygen(2)+C2H2O(286)=S(407) 2.032620e+11 0.353 0.000
1180. O(T)(10) + S(433) ⇔ S(407) Birad_R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) -28.9-15.9-11.9-10.1
Arrhenius(A=(4.6077e+12,'m^3/(mol*s)'), n=-4.71803, Ea=(276.308,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [Y_rad;O_birad] for rate rule [Cd_rad/NonDe;O_birad] Euclidian distance = 3.0 family: Birad_R_Recombination""")
H298 (kcal/mol) = -152.45
S298 (cal/mol*K) = -37.45
G298 (kcal/mol) = -141.29
! Template reaction: Birad_R_Recombination ! Flux pairs: S(433), S(407); O(T)(10), S(407); ! Estimated using template [Y_rad;O_birad] for rate rule [Cd_rad/NonDe;O_birad] ! Euclidian distance = 3.0 ! family: Birad_R_Recombination O(T)(10)+S(433)=S(407) 4.607704e+18 -4.718 66.039
1181. S(407) ⇔ S(496) Birad_recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) -15.5-2.2+2.3+4.5
Arrhenius(A=(1.62e+12,'s^-1'), n=-0.305, Ea=(257.399,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R4_SSS;Y_rad_out;Ypri_rad_out] for rate rule [R4_SSS;O_rad;Opri_rad] Euclidian distance = 1.4142135623730951 family: Birad_recombination Ea raised from 254.7 to 257.4 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 60.87
S298 (cal/mol*K) = -7.81
G298 (kcal/mol) = 63.19
! Template reaction: Birad_recombination ! Flux pairs: S(407), S(496); ! Estimated using template [R4_SSS;Y_rad_out;Ypri_rad_out] for rate rule [R4_SSS;O_rad;Opri_rad] ! Euclidian distance = 1.4142135623730951 ! family: Birad_recombination ! Ea raised from 254.7 to 257.4 kJ/mol to match endothermicity of reaction. S(407)=S(496) 1.620000e+12 -0.305 61.520
1182. S(407) ⇔ O(T)(10) + S(497) Cyclic_Ether_Formation
T/[K] 500100015002000
log10(k/[mole,m,s]) -37.1-12.1-3.7+0.6
Arrhenius(A=(2.30161e+09,'s^-1'), n=1.08, Ea=(472.429,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [R2OO_S;Y_rad_intra;OOJ] Euclidian distance = 0 family: Cyclic_Ether_Formation""")
H298 (kcal/mol) = 112.91
S298 (cal/mol*K) = 23.49
G298 (kcal/mol) = 105.91
! Template reaction: Cyclic_Ether_Formation ! Flux pairs: S(407), S(497); S(407), O(T)(10); ! Estimated using an average for rate rule [R2OO_S;Y_rad_intra;OOJ] ! Euclidian distance = 0 ! family: Cyclic_Ether_Formation S(407)=O(T)(10)+S(497) 2.301608e+09 1.080 112.913
1183. S(407) ⇔ S(498) Intra_R_Add_Endocyclic
T/[K] 500100015002000
log10(k/[mole,m,s]) -15.8-2.1+2.5+4.9
Arrhenius(A=(1.03419e+08,'s^-1'), n=1.06803, Ea=(255.35,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R4_S_D;doublebond_intra;radadd_intra] for rate rule [R4_S_D;doublebond_intra;radadd_intra_O] Euclidian distance = 1.0 family: Intra_R_Add_Endocyclic""")
H298 (kcal/mol) = 61.03
S298 (cal/mol*K) = -4.06
G298 (kcal/mol) = 62.24
! Template reaction: Intra_R_Add_Endocyclic ! Flux pairs: S(407), S(498); ! Estimated using template [R4_S_D;doublebond_intra;radadd_intra] for rate rule [R4_S_D;doublebond_intra;radadd_intra_O] ! Euclidian distance = 1.0 ! family: Intra_R_Add_Endocyclic S(407)=S(498) 1.034190e+08 1.068 61.030
1184. S(499) ⇔ S(407) intra_H_migration
T/[K] 500100015002000
log10(k/[mole,m,s]) -9.3+1.5+5.3+7.3
Arrhenius(A=(6718.85,'s^-1'), n=2.58467, Ea=(192.129,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R3H_DS;Cd_rad_out_singleH;XH_out] for rate rule [R3H_DS;Cd_rad_out_singleH;O_H_out] Euclidian distance = 1.0 family: intra_H_migration""")
H298 (kcal/mol) = -58.11
S298 (cal/mol*K) = -0.47
G298 (kcal/mol) = -57.97
! Template reaction: intra_H_migration ! Flux pairs: S(499), S(407); ! Estimated using template [R3H_DS;Cd_rad_out_singleH;XH_out] for rate rule [R3H_DS;Cd_rad_out_singleH;O_H_out] ! Euclidian distance = 1.0 ! family: intra_H_migration S(499)=S(407) 6.718852e+03 2.585 45.920
1185. S(500) ⇔ S(407) intra_H_migration
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.0+8.9+10.1+10.8
Arrhenius(A=(37100,'s^-1'), n=2.23, Ea=(44.3086,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R4H_DSS;Cd_rad_out_singleH;XH_out] for rate rule [R4H_DSS;Cd_rad_out_singleH;O_H_out] Euclidian distance = 1.0 family: intra_H_migration""")
H298 (kcal/mol) = -10.20
S298 (cal/mol*K) = 1.68
G298 (kcal/mol) = -10.70
! Template reaction: intra_H_migration ! Flux pairs: S(500), S(407); ! Estimated using template [R4H_DSS;Cd_rad_out_singleH;XH_out] for rate rule [R4H_DSS;Cd_rad_out_singleH;O_H_out] ! Euclidian distance = 1.0 ! family: intra_H_migration S(500)=S(407) 3.710000e+04 2.230 10.590
1186. HO2(7) + C2HO3(490) ⇔ oxygen(2) + S(407) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.4+5.1+4.9+4.9
Arrhenius(A=(49497.5,'m^3/(mol*s)'), n=0, Ea=(-6.8513,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Orad_O_H;Y_rad_birad_trirad_quadrad] for rate rule [Orad_O_H;Y_1centerbirad] Euclidian distance = 1.0 family: H_Abstraction""")
H298 (kcal/mol) = -56.85
S298 (cal/mol*K) = -4.26
G298 (kcal/mol) = -55.58
! Template reaction: H_Abstraction ! Flux pairs: HO2(7), oxygen(2); C2HO3(490), S(407); ! Estimated using template [Orad_O_H;Y_rad_birad_trirad_quadrad] for rate rule [Orad_O_H;Y_1centerbirad] ! Euclidian distance = 1.0 ! family: H_Abstraction HO2(7)+C2HO3(490)=oxygen(2)+S(407) 4.949747e+10 0.000 -1.637
1187. oxygen(2) + S(407) ⇔ S(501) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -47.3-20.6-11.5-6.8
Arrhenius(A=(0.000167406,'m^3/(mol*s)'), n=2.98833, Ea=(493.806,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R_R;O2b] for rate rule [Od_R;O2b] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond Ea raised from 491.8 to 493.8 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 117.54
S298 (cal/mol*K) = -22.73
G298 (kcal/mol) = 124.31
! Template reaction: R_Addition_MultipleBond ! Flux pairs: oxygen(2), S(501); S(407), S(501); ! Estimated using template [R_R;O2b] for rate rule [Od_R;O2b] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: R_Addition_MultipleBond ! Ea raised from 491.8 to 493.8 kJ/mol to match endothermicity of reaction. oxygen(2)+S(407)=S(501) 1.674057e+02 2.988 118.022
1188. oxygen(2) + S(407) ⇔ S(502) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -27.5-11.1-5.4-2.4
Arrhenius(A=(6.6826e-05,'m^3/(mol*s)'), n=2.88857, Ea=(297.91,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Cd_R;O2b] + [CO_O;OJ] for rate rule [CO_O;O2b] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond Ea raised from 296.9 to 297.9 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 70.96
S298 (cal/mol*K) = -25.37
G298 (kcal/mol) = 78.52
! Template reaction: R_Addition_MultipleBond ! Flux pairs: oxygen(2), S(502); S(407), S(502); ! Estimated using average of templates [Cd_R;O2b] + [CO_O;OJ] for rate rule [CO_O;O2b] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: R_Addition_MultipleBond ! Ea raised from 296.9 to 297.9 kJ/mol to match endothermicity of reaction. oxygen(2)+S(407)=S(502) 6.682602e+01 2.889 71.202
1189. oxygen(2) + S(407) ⇔ S(503) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.3+4.4+5.1+5.5
Arrhenius(A=(203262,'m^3/(mol*s)'), n=0.35323, Ea=(38.1969,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.0148472730165, var=2.75207767881, Tref=1000.0, N=9, correlation='Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-4R!H-R',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-4R!H-R Total Standard Deviation in ln(k): 3.36303735057 Exact match found for rate rule [Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-4R!H-R] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: R_Recombination Ea raised from 34.5 to 38.2 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 7.57
S298 (cal/mol*K) = -30.22
G298 (kcal/mol) = 16.58
! Template reaction: R_Recombination ! Flux pairs: S(407), S(503); oxygen(2), S(503); ! BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-4R!H-R ! Total Standard Deviation in ln(k): 3.36303735057 ! Exact match found for rate rule [Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-4R!H-R] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: R_Recombination ! Ea raised from 34.5 to 38.2 kJ/mol to match endothermicity of reaction. oxygen(2)+S(407)=S(503) 2.032620e+11 0.353 9.129
1190. oxygen(2) + S(407) ⇔ S(504) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.3+6.4+6.4+6.5
Arrhenius(A=(203262,'m^3/(mol*s)'), n=0.35323, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.0148472730165, var=2.75207767881, Tref=1000.0, N=9, correlation='Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-4R!H-R',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-4R!H-R Total Standard Deviation in ln(k): 3.36303735057 Exact match found for rate rule [Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-4R!H-R] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: R_Recombination""")
H298 (kcal/mol) = -30.75
S298 (cal/mol*K) = -36.74
G298 (kcal/mol) = -19.80
! Template reaction: R_Recombination ! Flux pairs: S(407), S(504); oxygen(2), S(504); ! BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-4R!H-R ! Total Standard Deviation in ln(k): 3.36303735057 ! Exact match found for rate rule [Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-4R!H-R] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: R_Recombination oxygen(2)+S(407)=S(504) 2.032620e+11 0.353 0.000
1191. oxygen(2) + S(407) ⇔ S(505) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -28.1-11.0-5.1-2.0
Arrhenius(A=(0.000167406,'m^3/(mol*s)'), n=2.98833, Ea=(309.744,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Cd_R;O2b] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond Ea raised from 308.8 to 309.7 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 73.80
S298 (cal/mol*K) = -24.85
G298 (kcal/mol) = 81.20
! Template reaction: R_Addition_MultipleBond ! Flux pairs: oxygen(2), S(505); S(407), S(505); ! Estimated using an average for rate rule [Cd_R;O2b] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: R_Addition_MultipleBond ! Ea raised from 308.8 to 309.7 kJ/mol to match endothermicity of reaction. oxygen(2)+S(407)=S(505) 1.674057e+02 2.988 74.031
1192. oxygen(2) + S(407) ⇔ S(506) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) -26.2-9.8-4.4-1.6
Arrhenius(A=(3.62e+06,'m^3/(mol*s)'), n=-5.80997e-08, Ea=(313.599,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.1368631905, Tref=1000.0, N=1, correlation='Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Sp-4R!H-2R_N-2R->C',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Sp-4R!H-2R_N-2R->C Total Standard Deviation in ln(k): 11.5401827615 Exact match found for rate rule [Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Sp-4R!H-2R_N-2R->C] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: R_Recombination Ea raised from 310.7 to 313.6 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 74.26
S298 (cal/mol*K) = -27.78
G298 (kcal/mol) = 82.54
! Template reaction: R_Recombination ! Flux pairs: S(407), S(506); oxygen(2), S(506); ! BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Sp-4R!H-2R_N-2R->C ! Total Standard Deviation in ln(k): 11.5401827615 ! Exact match found for rate rule [Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Sp-4R!H-2R_N-2R->C] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: R_Recombination ! Ea raised from 310.7 to 313.6 kJ/mol to match endothermicity of reaction. oxygen(2)+S(407)=S(506) 3.620000e+12 -0.000 74.952
1193. OH(D)(9) + S(507) ⇔ H2O(35) + S(407) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.4+7.4+7.4+7.4
Arrhenius(A=(2.41e+13,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 65 used for O_pri_rad;O_Csrad Exact match found for rate rule [O_pri_rad;O_Csrad] Euclidian distance = 0 family: Disproportionation""")
H298 (kcal/mol) = -121.46
S298 (cal/mol*K) = -9.13
G298 (kcal/mol) = -118.74
! Template reaction: Disproportionation ! Flux pairs: OH(D)(9), H2O(35); S(507), S(407); ! From training reaction 65 used for O_pri_rad;O_Csrad ! Exact match found for rate rule [O_pri_rad;O_Csrad] ! Euclidian distance = 0 ! family: Disproportionation OH(D)(9)+S(507)=H2O(35)+S(407) 2.410000e+13 0.000 0.000
1194. OH(D)(9) + S(508) ⇔ H2O(35) + S(407) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.8+6.9+7.0
Arrhenius(A=(78682.3,'m^3/(mol*s)'), n=0.666667, Ea=(2.52435,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [O_pri_rad;XH_s_Rrad] Euclidian distance = 0 family: Disproportionation""")
H298 (kcal/mol) = -126.22
S298 (cal/mol*K) = -8.80
G298 (kcal/mol) = -123.60
! Template reaction: Disproportionation ! Estimated using an average for rate rule [O_pri_rad;XH_s_Rrad] ! Euclidian distance = 0 ! family: Disproportionation OH(D)(9)+S(508)=H2O(35)+S(407) 7.868228e+10 0.667 0.603
1197. OH(D)(9) + S(509) ⇔ H2O(35) + S(407) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.9+7.9+7.9+7.9
Arrhenius(A=(7.23e+13,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 13 used for O_pri_rad;Cmethyl_Csrad Exact match found for rate rule [O_pri_rad;Cmethyl_Csrad] Euclidian distance = 0 Multiplied by reaction path degeneracy 3.0 family: Disproportionation""")
H298 (kcal/mol) = -124.06
S298 (cal/mol*K) = -5.69
G298 (kcal/mol) = -122.36
! Template reaction: Disproportionation ! From training reaction 13 used for O_pri_rad;Cmethyl_Csrad ! Exact match found for rate rule [O_pri_rad;Cmethyl_Csrad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 3.0 ! family: Disproportionation OH(D)(9)+S(509)=H2O(35)+S(407) 7.230000e+13 0.000 0.000
1198. OH(D)(9) + S(412) ⇔ H2O(35) + S(407) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.6+6.1+6.5+6.7
Arrhenius(A=(1.2e+06,'cm^3/(mol*s)'), n=2, Ea=(-1.046,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""From training reaction 692 used for O/H/OneDeC;O_pri_rad Exact match found for rate rule [O/H/OneDeC;O_pri_rad] Euclidian distance = 0 family: H_Abstraction""")
H298 (kcal/mol) = -65.68
S298 (cal/mol*K) = 2.04
G298 (kcal/mol) = -66.28
! Template reaction: H_Abstraction ! Flux pairs: S(412), S(407); OH(D)(9), H2O(35); ! From training reaction 692 used for O/H/OneDeC;O_pri_rad ! Exact match found for rate rule [O/H/OneDeC;O_pri_rad] ! Euclidian distance = 0 ! family: H_Abstraction OH(D)(9)+S(412)=H2O(35)+S(407) 1.200000e+06 2.000 -0.250
1200. H(6) + S(500) ⇔ S(416) Birad_R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+7.0+7.0+7.0
Arrhenius(A=(1e+07,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [H_rad;Birad] Euclidian distance = 0 family: Birad_R_Recombination""")
H298 (kcal/mol) = -108.53
S298 (cal/mol*K) = -25.96
G298 (kcal/mol) = -100.79
! Template reaction: Birad_R_Recombination ! Flux pairs: H(6), S(416); S(500), S(416); ! Estimated using an average for rate rule [H_rad;Birad] ! Euclidian distance = 0 ! family: Birad_R_Recombination H(6)+S(500)=S(416) 1.000000e+13 0.000 0.000
1202. S(508) ⇔ S(416) Intra_Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.1+8.7+10.0+10.7
Arrhenius(A=(7.437e+08,'s^-1'), n=1.045, Ea=(63.4002,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [R3radExo;Y_rad;XH_Rrad] Euclidian distance = 0 family: Intra_Disproportionation""")
H298 (kcal/mol) = -105.79
S298 (cal/mol*K) = -10.15
G298 (kcal/mol) = -102.76
! Template reaction: Intra_Disproportionation ! Flux pairs: S(508), S(416); ! Estimated using an average for rate rule [R3radExo;Y_rad;XH_Rrad] ! Euclidian distance = 0 ! family: Intra_Disproportionation S(508)=S(416) 7.437000e+08 1.045 15.153
1203. S(507) ⇔ S(416) Intra_Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.9+8.3+8.8+9.1
Arrhenius(A=(5.14222e+08,'s^-1'), n=0.311, Ea=(24.9733,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R4;Y_rad;XH_Rrad] for rate rule [R4radEndo;Y_rad;XH_Rrad] Euclidian distance = 1.0 family: Intra_Disproportionation""")
H298 (kcal/mol) = -101.03
S298 (cal/mol*K) = -10.47
G298 (kcal/mol) = -97.91
! Template reaction: Intra_Disproportionation ! Flux pairs: S(507), S(416); ! Estimated using template [R4;Y_rad;XH_Rrad] for rate rule [R4radEndo;Y_rad;XH_Rrad] ! Euclidian distance = 1.0 ! family: Intra_Disproportionation S(507)=S(416) 5.142224e+08 0.311 5.969
1204. S(416) ⇔ S(510) Intra_R_Add_Endocyclic
T/[K] 500100015002000
log10(k/[mole,m,s]) -13.3-0.4+3.9+6.1
Arrhenius(A=(1.06515e+11,'s^-1'), n=0.446259, Ea=(244.832,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R3_linear;multiplebond_intra;radadd_intra_cs2H] for rate rule [R3_CO;carbonyl_intra_Nd;radadd_intra_cs2H] Euclidian distance = 2.23606797749979 family: Intra_R_Add_Endocyclic""")
H298 (kcal/mol) = 58.52
S298 (cal/mol*K) = -2.87
G298 (kcal/mol) = 59.37
! Template reaction: Intra_R_Add_Endocyclic ! Flux pairs: S(416), S(510); ! Estimated using template [R3_linear;multiplebond_intra;radadd_intra_cs2H] for rate rule [R3_CO;carbonyl_intra_Nd;radadd_intra_cs2H] ! Euclidian distance = 2.23606797749979 ! family: Intra_R_Add_Endocyclic S(416)=S(510) 1.065155e+11 0.446 58.516
1206. HO2(7) + C2H2O(286) ⇔ S(416) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.0+6.1+6.1+6.2
Arrhenius(A=(101631,'m^3/(mol*s)'), n=0.35323, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.0148472730165, var=2.75207767881, Tref=1000.0, N=9, correlation='Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-4R!H-R',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-4R!H-R Total Standard Deviation in ln(k): 3.36303735057 Exact match found for rate rule [Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-4R!H-R] Euclidian distance = 0 family: R_Recombination""")
H298 (kcal/mol) = -93.81
S298 (cal/mol*K) = -39.96
G298 (kcal/mol) = -81.90
! Template reaction: R_Recombination ! Flux pairs: HO2(7), S(416); C2H2O(286), S(416); ! BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-4R!H-R ! Total Standard Deviation in ln(k): 3.36303735057 ! Exact match found for rate rule [Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-4R!H-R] ! Euclidian distance = 0 ! family: R_Recombination HO2(7)+C2H2O(286)=S(416) 1.016310e+11 0.353 0.000
1209. O(T)(10) + S(279) ⇔ S(416) Birad_R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) -28.9-15.9-11.9-10.1
Arrhenius(A=(4.6077e+12,'m^3/(mol*s)'), n=-4.71803, Ea=(276.308,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [Y_rad;O_birad] for rate rule [Cd_rad/NonDe;O_birad] Euclidian distance = 3.0 family: Birad_R_Recombination""")
H298 (kcal/mol) = -162.58
S298 (cal/mol*K) = -37.45
G298 (kcal/mol) = -151.42
! Template reaction: Birad_R_Recombination ! Flux pairs: S(279), S(416); O(T)(10), S(416); ! Estimated using template [Y_rad;O_birad] for rate rule [Cd_rad/NonDe;O_birad] ! Euclidian distance = 3.0 ! family: Birad_R_Recombination O(T)(10)+S(279)=S(416) 4.607704e+18 -4.718 66.039
1210. S(416) ⇔ OH(D)(9) + S(497) Cyclic_Ether_Formation
T/[K] 500100015002000
log10(k/[mole,m,s]) -33.8-10.3-2.5+1.3
Arrhenius(A=(2.8375e+15,'s^-1'), n=-0.6875, Ea=(453.697,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [R2OO_S;Y_rad_intra;OOH] Euclidian distance = 0 family: Cyclic_Ether_Formation""")
H298 (kcal/mol) = 108.44
S298 (cal/mol*K) = 29.18
G298 (kcal/mol) = 99.74
! Template reaction: Cyclic_Ether_Formation ! Flux pairs: S(416), S(497); S(416), OH(D)(9); ! Estimated using an average for rate rule [R2OO_S;Y_rad_intra;OOH] ! Euclidian distance = 0 ! family: Cyclic_Ether_Formation S(416)=OH(D)(9)+S(497) 2.837501e+15 -0.688 108.436
1211. S(509) ⇔ S(416) Intra_Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.4+8.8+9.3+9.6
Arrhenius(A=(1.54267e+09,'s^-1'), n=0.311, Ea=(24.9733,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R4;Y_rad;XH_Rrad] for rate rule [R4radEndo;Y_rad;XH_Rrad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 3.0 family: Intra_Disproportionation""")
H298 (kcal/mol) = -103.63
S298 (cal/mol*K) = -7.04
G298 (kcal/mol) = -101.53
! Template reaction: Intra_Disproportionation ! Flux pairs: S(509), S(416); ! Estimated using template [R4;Y_rad;XH_Rrad] for rate rule [R4radEndo;Y_rad;XH_Rrad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 3.0 ! family: Intra_Disproportionation S(509)=S(416) 1.542667e+09 0.311 5.969
1212. S(511) ⇔ S(416) intra_H_migration
T/[K] 500100015002000
log10(k/[mole,m,s]) -9.3+1.5+5.3+7.3
Arrhenius(A=(6718.85,'s^-1'), n=2.58467, Ea=(192.129,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R3H_DS;Cd_rad_out_singleH;XH_out] for rate rule [R3H_DS;Cd_rad_out_singleH;O_H_out] Euclidian distance = 1.0 family: intra_H_migration""")
H298 (kcal/mol) = -68.24
S298 (cal/mol*K) = -0.47
G298 (kcal/mol) = -68.10
! Template reaction: intra_H_migration ! Flux pairs: S(511), S(416); ! Estimated using template [R3H_DS;Cd_rad_out_singleH;XH_out] for rate rule [R3H_DS;Cd_rad_out_singleH;O_H_out] ! Euclidian distance = 1.0 ! family: intra_H_migration S(511)=S(416) 6.718852e+03 2.585 45.920
1213. S(412) ⇔ S(416) intra_H_migration
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.8+5.2+7.5+8.7
Arrhenius(A=(1070.11,'s^-1'), n=2.50856, Ea=(101.808,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [R4H_SSS;Y_rad_out;O_H_out] + [R4H_SSS;O_rad_out;XH_out] + [R4H_SS(Cd)S;Y_rad_out;XH_out] for rate rule [R4H_SS(Cd)S;O_rad_out;O_H_out] Euclidian distance = 1.4142135623730951 family: intra_H_migration""")
H298 (kcal/mol) = -45.24
S298 (cal/mol*K) = 0.70
G298 (kcal/mol) = -45.45
! Template reaction: intra_H_migration ! Flux pairs: S(412), S(416); ! Estimated using average of templates [R4H_SSS;Y_rad_out;O_H_out] + [R4H_SSS;O_rad_out;XH_out] + [R4H_SS(Cd)S;Y_rad_out;XH_out] for rate rule ! [R4H_SS(Cd)S;O_rad_out;O_H_out] ! Euclidian distance = 1.4142135623730951 ! family: intra_H_migration S(412)=S(416) 1.070107e+03 2.509 24.333
1214. S(416) ⇔ S(512) ketoenol
T/[K] 500100015002000
log10(k/[mole,m,s]) -21.8-4.6+1.4+4.4
Arrhenius(A=(7040,'s^-1'), n=2.66, Ea=(313.8,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [R_ROR;R1_doublebond_CH2;R2_doublebond;R_O_R] Euclidian distance = 0 family: ketoenol""")
H298 (kcal/mol) = -30.84
S298 (cal/mol*K) = -1.81
G298 (kcal/mol) = -30.30
! Template reaction: ketoenol ! Flux pairs: S(416), S(512); ! Estimated using an average for rate rule [R_ROR;R1_doublebond_CH2;R2_doublebond;R_O_R] ! Euclidian distance = 0 ! family: ketoenol S(416)=S(512) 7.040000e+03 2.660 75.000
1215. CH3(5) + S(513) ⇔ methane(1) + S(416) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.6+6.5+6.4+6.4
Arrhenius(A=(1.69258e+07,'m^3/(mol*s)'), n=-0.25, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cs_rad;O_Csrad] for rate rule [C_methyl;O_Csrad] Euclidian distance = 1.0 family: Disproportionation""")
H298 (kcal/mol) = -117.64
S298 (cal/mol*K) = -12.15
G298 (kcal/mol) = -114.02
! Template reaction: Disproportionation ! Flux pairs: CH3(5), methane(1); S(513), S(416); ! Estimated using template [Cs_rad;O_Csrad] for rate rule [C_methyl;O_Csrad] ! Euclidian distance = 1.0 ! family: Disproportionation CH3(5)+S(513)=methane(1)+S(416) 1.692576e+13 -0.250 0.000
1216. CH3(5) + S(514) ⇔ methane(1) + S(416) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.6+5.8+5.9+5.9
Arrhenius(A=(3.39715e+06,'m^3/(mol*s)'), n=-0.157081, Ea=(4.79603,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cs_rad;XH_s_Rrad] for rate rule [C_methyl;XH_s_Rrad] Euclidian distance = 1.0 family: Disproportionation""")
H298 (kcal/mol) = -122.40
S298 (cal/mol*K) = -11.83
G298 (kcal/mol) = -118.87
! Template reaction: Disproportionation ! Estimated using template [Cs_rad;XH_s_Rrad] for rate rule [C_methyl;XH_s_Rrad] ! Euclidian distance = 1.0 ! family: Disproportionation CH3(5)+S(514)=methane(1)+S(416) 3.397145e+12 -0.157 1.146
1217. CH3(5) + S(119) ⇔ methane(1) + S(416) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.2+4.5+5.6+6.3
Arrhenius(A=(1.92584e-06,'m^3/(mol*s)'), n=3.80024, Ea=(22.0382,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C/H3/OneDe;C_methyl] for rate rule [C/H3/CO;C_methyl] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 3.0 family: H_Abstraction""")
H298 (kcal/mol) = -2.04
S298 (cal/mol*K) = 1.74
G298 (kcal/mol) = -2.56
! Template reaction: H_Abstraction ! Flux pairs: S(119), S(416); CH3(5), methane(1); ! Estimated using template [C/H3/OneDe;C_methyl] for rate rule [C/H3/CO;C_methyl] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 3.0 ! family: H_Abstraction CH3(5)+S(119)=methane(1)+S(416) 1.925841e+00 3.800 5.267
1218. CH3(5) + S(515) ⇔ methane(1) + S(416) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.2+6.1+6.0+6.0
Arrhenius(A=(1.81139e+07,'m^3/(mol*s)'), n=-0.391667, Ea=(-0.0453267,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cs_rad;Cmethyl_Csrad] for rate rule [C_methyl;Cmethyl_Csrad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 3.0 family: Disproportionation""")
H298 (kcal/mol) = -120.24
S298 (cal/mol*K) = -8.71
G298 (kcal/mol) = -117.64
! Template reaction: Disproportionation ! Estimated using template [Cs_rad;Cmethyl_Csrad] for rate rule [C_methyl;Cmethyl_Csrad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 3.0 ! family: Disproportionation CH3(5)+S(515)=methane(1)+S(416) 1.811391e+13 -0.392 -0.011
1219. CH3(5) + S(516) ⇔ methane(1) + S(416) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.1+4.1+4.9+5.4
Arrhenius(A=(820000,'cm^3/(mol*s)'), n=1.87, Ea=(27.6981,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""From training reaction 693 used for O/H/OneDeC;C_methyl Exact match found for rate rule [O/H/OneDeC;C_methyl] Euclidian distance = 0 family: H_Abstraction""")
H298 (kcal/mol) = -61.85
S298 (cal/mol*K) = -0.98
G298 (kcal/mol) = -61.56
! Template reaction: H_Abstraction ! Flux pairs: S(516), S(416); CH3(5), methane(1); ! From training reaction 693 used for O/H/OneDeC;C_methyl ! Exact match found for rate rule [O/H/OneDeC;C_methyl] ! Euclidian distance = 0 ! family: H_Abstraction CH3(5)+S(516)=methane(1)+S(416) 8.200000e+05 1.870 6.620
1220. HO2(7) + S(500) ⇔ oxygen(2) + S(416) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.4+5.1+4.9+4.9
Arrhenius(A=(49497.5,'m^3/(mol*s)'), n=0, Ea=(-6.8513,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Orad_O_H;Y_rad_birad_trirad_quadrad] for rate rule [Orad_O_H;Y_1centerbirad] Euclidian distance = 1.0 family: H_Abstraction""")
H298 (kcal/mol) = -56.85
S298 (cal/mol*K) = -4.26
G298 (kcal/mol) = -55.58
! Template reaction: H_Abstraction ! Flux pairs: HO2(7), oxygen(2); S(500), S(416); ! Estimated using template [Orad_O_H;Y_rad_birad_trirad_quadrad] for rate rule [Orad_O_H;Y_1centerbirad] ! Euclidian distance = 1.0 ! family: H_Abstraction HO2(7)+S(500)=oxygen(2)+S(416) 4.949747e+10 0.000 -1.637
1222. oxygen(2) + S(416) ⇔ S(517) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -51.7-22.8-13.0-7.9
Arrhenius(A=(0.000167406,'m^3/(mol*s)'), n=2.98833, Ea=(536.19,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R_R;O2b] for rate rule [Od_R;O2b] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond Ea raised from 534.2 to 536.2 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 127.67
S298 (cal/mol*K) = -22.73
G298 (kcal/mol) = 134.44
! Template reaction: R_Addition_MultipleBond ! Flux pairs: oxygen(2), S(517); S(416), S(517); ! Estimated using template [R_R;O2b] for rate rule [Od_R;O2b] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: R_Addition_MultipleBond ! Ea raised from 534.2 to 536.2 kJ/mol to match endothermicity of reaction. oxygen(2)+S(416)=S(517) 1.674057e+02 2.988 128.152
1223. oxygen(2) + S(416) ⇔ S(518) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -31.9-13.3-6.9-3.5
Arrhenius(A=(6.6826e-05,'m^3/(mol*s)'), n=2.88857, Ea=(340.294,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Cd_R;O2b] + [CO_O;OJ] for rate rule [CO_O;O2b] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond Ea raised from 339.3 to 340.3 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 81.09
S298 (cal/mol*K) = -24.00
G298 (kcal/mol) = 88.24
! Template reaction: R_Addition_MultipleBond ! Flux pairs: oxygen(2), S(518); S(416), S(518); ! Estimated using average of templates [Cd_R;O2b] + [CO_O;OJ] for rate rule [CO_O;O2b] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: R_Addition_MultipleBond ! Ea raised from 339.3 to 340.3 kJ/mol to match endothermicity of reaction. oxygen(2)+S(416)=S(518) 6.682602e+01 2.889 81.332
1224. oxygen(2) + S(416) ⇔ S(519) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.3+6.4+6.4+6.5
Arrhenius(A=(203262,'m^3/(mol*s)'), n=0.35323, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.0148472730165, var=2.75207767881, Tref=1000.0, N=9, correlation='Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-4R!H-R',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-4R!H-R Total Standard Deviation in ln(k): 3.36303735057 Exact match found for rate rule [Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-4R!H-R] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: R_Recombination""")
H298 (kcal/mol) = -30.75
S298 (cal/mol*K) = -36.74
G298 (kcal/mol) = -19.80
! Template reaction: R_Recombination ! Flux pairs: S(416), S(519); oxygen(2), S(519); ! BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-4R!H-R ! Total Standard Deviation in ln(k): 3.36303735057 ! Exact match found for rate rule [Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-4R!H-R] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: R_Recombination oxygen(2)+S(416)=S(519) 2.032620e+11 0.353 0.000
1225. oxygen(2) + S(416) ⇔ S(520) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -32.5-13.2-6.5-3.1
Arrhenius(A=(0.000167406,'m^3/(mol*s)'), n=2.98833, Ea=(352.128,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Cd_R;O2b] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond Ea raised from 351.2 to 352.1 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 83.93
S298 (cal/mol*K) = -24.85
G298 (kcal/mol) = 91.33
! Template reaction: R_Addition_MultipleBond ! Flux pairs: oxygen(2), S(520); S(416), S(520); ! Estimated using an average for rate rule [Cd_R;O2b] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: R_Addition_MultipleBond ! Ea raised from 351.2 to 352.1 kJ/mol to match endothermicity of reaction. oxygen(2)+S(416)=S(520) 1.674057e+02 2.988 84.161
1226. oxygen(2) + S(416) ⇔ S(521) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) -30.6-12.0-5.8-2.7
Arrhenius(A=(3.62e+06,'m^3/(mol*s)'), n=-5.80997e-08, Ea=(355.983,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.1368631905, Tref=1000.0, N=1, correlation='Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Sp-4R!H-2R_N-2R->C',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Sp-4R!H-2R_N-2R->C Total Standard Deviation in ln(k): 11.5401827615 Exact match found for rate rule [Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Sp-4R!H-2R_N-2R->C] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: R_Recombination Ea raised from 353.1 to 356.0 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 84.39
S298 (cal/mol*K) = -27.78
G298 (kcal/mol) = 92.67
! Template reaction: R_Recombination ! Flux pairs: S(416), S(521); oxygen(2), S(521); ! BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Sp-4R!H-2R_N-2R->C ! Total Standard Deviation in ln(k): 11.5401827615 ! Exact match found for rate rule [Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Sp-4R!H-2R_N-2R->C] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: R_Recombination ! Ea raised from 353.1 to 356.0 kJ/mol to match endothermicity of reaction. oxygen(2)+S(416)=S(521) 3.620000e+12 -0.000 85.082
1227. CH2(T)(8) + S(513) ⇔ CH3(5) + S(416) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.1+6.1+6.1+6.1
Arrhenius(A=(1.21e+12,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 55 used for CH2_triplet;O_Csrad Exact match found for rate rule [CH2_triplet;O_Csrad] Euclidian distance = 0 family: Disproportionation""")
H298 (kcal/mol) = -123.60
S298 (cal/mol*K) = -10.52
G298 (kcal/mol) = -120.46
! Template reaction: Disproportionation ! Flux pairs: CH2(T)(8), CH3(5); S(513), S(416); ! From training reaction 55 used for CH2_triplet;O_Csrad ! Exact match found for rate rule [CH2_triplet;O_Csrad] ! Euclidian distance = 0 ! family: Disproportionation CH2(T)(8)+S(513)=CH3(5)+S(416) 1.210000e+12 0.000 0.000
1228. CH2(T)(8) + S(514) ⇔ CH3(5) + S(416) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.6+6.6+6.6+6.6
Arrhenius(A=(4.03965e+06,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [CH2_triplet;XH_s_Rrad] Euclidian distance = 0 family: Disproportionation""")
H298 (kcal/mol) = -128.36
S298 (cal/mol*K) = -10.19
G298 (kcal/mol) = -125.32
! Template reaction: Disproportionation ! Estimated using an average for rate rule [CH2_triplet;XH_s_Rrad] ! Euclidian distance = 0 ! family: Disproportionation CH2(T)(8)+S(514)=CH3(5)+S(416) 4.039648e+12 0.000 0.000
1229. CH2(T)(8) + S(119) ⇔ CH3(5) + S(416) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.4+2.3+3.9+4.8
Arrhenius(A=(7.88e-09,'m^3/(mol*s)'), n=4.29278, Ea=(47.0729,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C/H3/OneDe;Y_1centerbirad] for rate rule [C/H3/CO;CH2_triplet] Euclidian distance = 1.4142135623730951 Multiplied by reaction path degeneracy 3.0 family: H_Abstraction""")
H298 (kcal/mol) = -8.00
S298 (cal/mol*K) = 3.38
G298 (kcal/mol) = -9.00
! Template reaction: H_Abstraction ! Flux pairs: S(119), S(416); CH2(T)(8), CH3(5); ! Estimated using template [C/H3/OneDe;Y_1centerbirad] for rate rule [C/H3/CO;CH2_triplet] ! Euclidian distance = 1.4142135623730951 ! Multiplied by reaction path degeneracy 3.0 ! family: H_Abstraction CH2(T)(8)+S(119)=CH3(5)+S(416) 7.880000e-03 4.293 11.251
1230. methane(1) + S(500) ⇔ CH3(5) + S(416) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.8+4.4+5.7+6.4
Arrhenius(A=(200651,'m^3/(mol*s)'), n=0.833333, Ea=(64.9405,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C_methane;Y_1centerbirad] Euclidian distance = 0 Multiplied by reaction path degeneracy 4.0 family: H_Abstraction""")
H298 (kcal/mol) = -3.72
S298 (cal/mol*K) = 3.36
G298 (kcal/mol) = -4.72
! Template reaction: H_Abstraction ! Flux pairs: methane(1), CH3(5); S(500), S(416); ! Estimated using an average for rate rule [C_methane;Y_1centerbirad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 4.0 ! family: H_Abstraction methane(1)+S(500)=CH3(5)+S(416) 2.006512e+11 0.833 15.521
1232. CH3(5) + S(416) ⇔ S(522) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -11.1-2.3+0.8+2.4
Arrhenius(A=(0.0105592,'m^3/(mol*s)'), n=2.55208, Ea=(153.441,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R_R;CsJ-HHH] for rate rule [Od_R;CsJ-HHH] Euclidian distance = 1.0 family: R_Addition_MultipleBond Ea raised from 149.4 to 153.4 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 35.70
S298 (cal/mol*K) = -28.64
G298 (kcal/mol) = 44.24
! Template reaction: R_Addition_MultipleBond ! Flux pairs: CH3(5), S(522); S(416), S(522); ! Estimated using template [R_R;CsJ-HHH] for rate rule [Od_R;CsJ-HHH] ! Euclidian distance = 1.0 ! family: R_Addition_MultipleBond ! Ea raised from 149.4 to 153.4 kJ/mol to match endothermicity of reaction. CH3(5)+S(416)=S(522) 1.055923e+04 2.552 36.673
1233. CH3(5) + S(416) ⇔ S(523) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -7.2-0.9+1.3+2.4
Arrhenius(A=(2.61258,'m^3/(mol*s)'), n=1.485, Ea=(111.08,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [CO_O;CsJ-HHH] Euclidian distance = 0 family: R_Addition_MultipleBond Ea raised from 106.8 to 111.1 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 25.51
S298 (cal/mol*K) = -34.28
G298 (kcal/mol) = 35.73
! Template reaction: R_Addition_MultipleBond ! Flux pairs: CH3(5), S(523); S(416), S(523); ! Estimated using an average for rate rule [CO_O;CsJ-HHH] ! Euclidian distance = 0 ! family: R_Addition_MultipleBond ! Ea raised from 106.8 to 111.1 kJ/mol to match endothermicity of reaction. CH3(5)+S(416)=S(523) 2.612585e+06 1.485 26.549
1234. CH3(5) + S(416) ⇔ S(524) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.3+7.1+7.0+6.9
Arrhenius(A=(9.3042e+08,'m^3/(mol*s)'), n=-0.614675, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0056097018252, var=3.01068616167, Tref=1000.0, N=5, correlation='Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Sp-3R!H-2R_3R!H->C_2R->C',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Sp-3R!H-2R_3R!H->C_2R->C Total Standard Deviation in ln(k): 3.4925765058 Exact match found for rate rule [Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Sp-3R!H-2R_3R!H->C_2R->C] Euclidian distance = 0 family: R_Recombination""")
H298 (kcal/mol) = -90.65
S298 (cal/mol*K) = -40.35
G298 (kcal/mol) = -78.62
! Template reaction: R_Recombination ! Flux pairs: S(416), S(524); CH3(5), S(524); ! BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Sp-3R!H-2R_3R!H->C_2R->C ! Total Standard Deviation in ln(k): 3.4925765058 ! Exact match found for rate rule [Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Sp-3R!H-2R_3R!H->C_2R->C] ! Euclidian distance = 0 ! family: R_Recombination CH3(5)+S(416)=S(524) 9.304200e+14 -0.615 0.000
1235. CH2(T)(8) + S(515) ⇔ CH3(5) + S(416) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.0+8.0+8.0+8.0
Arrhenius(A=(9.03e+13,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 3 used for CH2_triplet;Cmethyl_Csrad Exact match found for rate rule [CH2_triplet;Cmethyl_Csrad] Euclidian distance = 0 Multiplied by reaction path degeneracy 3.0 family: Disproportionation""")
H298 (kcal/mol) = -126.20
S298 (cal/mol*K) = -7.08
G298 (kcal/mol) = -124.08
! Template reaction: Disproportionation ! From training reaction 3 used for CH2_triplet;Cmethyl_Csrad ! Exact match found for rate rule [CH2_triplet;Cmethyl_Csrad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 3.0 ! family: Disproportionation CH2(T)(8)+S(515)=CH3(5)+S(416) 9.030000e+13 0.000 0.000
1236. CH2(T)(8) + S(516) ⇔ CH3(5) + S(416) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.5+5.8+6.4+6.7
Arrhenius(A=(1.7e+08,'cm^3/(mol*s)'), n=1.5, Ea=(17.2799,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O/H/OneDeC;Y_1centerbirad] for rate rule [O/H/OneDeC;CH2_triplet] Euclidian distance = 1.0 family: H_Abstraction""")
H298 (kcal/mol) = -67.81
S298 (cal/mol*K) = 0.65
G298 (kcal/mol) = -68.01
! Template reaction: H_Abstraction ! Flux pairs: S(516), S(416); CH2(T)(8), CH3(5); ! Estimated using template [O/H/OneDeC;Y_1centerbirad] for rate rule [O/H/OneDeC;CH2_triplet] ! Euclidian distance = 1.0 ! family: H_Abstraction CH2(T)(8)+S(516)=CH3(5)+S(416) 1.700000e+08 1.500 4.130
1237. CH3(5) + S(416) ⇔ S(525) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -7.8-0.8+1.7+3.0
Arrhenius(A=(0.0933585,'m^3/(mol*s)'), n=2.16733, Ea=(120.657,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Cd_R;CsJ-HHH] Euclidian distance = 0 family: R_Addition_MultipleBond Ea raised from 115.9 to 120.7 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 27.71
S298 (cal/mol*K) = -30.14
G298 (kcal/mol) = 36.69
! Template reaction: R_Addition_MultipleBond ! Flux pairs: CH3(5), S(525); S(416), S(525); ! Estimated using an average for rate rule [Cd_R;CsJ-HHH] ! Euclidian distance = 0 ! family: R_Addition_MultipleBond ! Ea raised from 115.9 to 120.7 kJ/mol to match endothermicity of reaction. CH3(5)+S(416)=S(525) 9.335848e+04 2.167 28.838
1238. CH3(5) + S(416) ⇔ S(526) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+7.1+7.1+7.1
Arrhenius(A=(1.21e+07,'m^3/(mol*s)'), n=-1.37127e-07, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.1368631905, Tref=1000.0, N=1, correlation='Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_2R->C_N-3R!H->O',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_2R->C_N-3R!H->O Total Standard Deviation in ln(k): 11.5401827615 Exact match found for rate rule [Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_2R->C_N-3R!H->O] Euclidian distance = 0 family: R_Recombination""")
H298 (kcal/mol) = -20.66
S298 (cal/mol*K) = -39.97
G298 (kcal/mol) = -8.74
! Template reaction: R_Recombination ! Flux pairs: S(416), S(526); CH3(5), S(526); ! BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_2R->C_N-3R!H->O ! Total Standard Deviation in ln(k): 11.5401827615 ! Exact match found for rate rule [Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_2R->C_N-3R!H->O] ! Euclidian distance = 0 ! family: R_Recombination CH3(5)+S(416)=S(526) 1.210000e+13 -0.000 0.000
1239. oxygen(2) + S(513) ⇔ HO2(7) + S(416) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+7.1+7.1+7.1
Arrhenius(A=(1.14418e+13,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), comment="""From training reaction 53 used for O2b;O_Csrad Exact match found for rate rule [O2b;O_Csrad] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -64.51
S298 (cal/mol*K) = -4.54
G298 (kcal/mol) = -63.15
! Template reaction: Disproportionation ! Flux pairs: oxygen(2), HO2(7); S(513), S(416); ! From training reaction 53 used for O2b;O_Csrad ! Exact match found for rate rule [O2b;O_Csrad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation oxygen(2)+S(513)=HO2(7)+S(416) 1.144180e+13 0.000 0.000
1240. oxygen(2) + S(514) ⇔ HO2(7) + S(416) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.8+4.4+5.0+5.2
Arrhenius(A=(1.12666e+06,'m^3/(mol*s)'), n=0, Ea=(30.9323,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [O2b;XH_s_Rrad] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -69.26
S298 (cal/mol*K) = -4.21
G298 (kcal/mol) = -68.01
! Template reaction: Disproportionation ! Estimated using an average for rate rule [O2b;XH_s_Rrad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation oxygen(2)+S(514)=HO2(7)+S(416) 1.126662e+12 0.000 7.393
1241. S(527) ⇔ HO2(7) + S(416) HO2_Elimination_from_PeroxyRadical
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.1+6.4+8.5+9.6
Arrhenius(A=(6.38e+12,'s^-1','*|/',5), n=0, Ea=(123.219,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(600,'K'), comment="""From training reaction 14 used for R2OO_O Exact match found for rate rule [R2OO_O] Euclidian distance = 0 family: HO2_Elimination_from_PeroxyRadical""")
H298 (kcal/mol) = -26.91
S298 (cal/mol*K) = 30.62
G298 (kcal/mol) = -36.03
! Template reaction: HO2_Elimination_from_PeroxyRadical ! Flux pairs: S(527), HO2(7); S(527), S(416); ! From training reaction 14 used for R2OO_O ! Exact match found for rate rule [R2OO_O] ! Euclidian distance = 0 ! family: HO2_Elimination_from_PeroxyRadical S(527)=HO2(7)+S(416) 6.380000e+12 0.000 29.450
1242. HO2(7) + S(416) ⇔ oxygen(2) + S(119) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.2+3.6+4.6+5.3
Arrhenius(A=(1.73e-16,'m^3/(mol*s)'), n=6.3, Ea=(-8.95376,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [X_H;C_rad/H2/CO] for rate rule [Orad_O_H;C_rad/H2/CO] Euclidian distance = 2.0 family: H_Abstraction""")
H298 (kcal/mol) = -51.10
S298 (cal/mol*K) = -9.36
G298 (kcal/mol) = -48.31
! Template reaction: H_Abstraction ! Flux pairs: S(416), S(119); HO2(7), oxygen(2); ! Estimated using template [X_H;C_rad/H2/CO] for rate rule [Orad_O_H;C_rad/H2/CO] ! Euclidian distance = 2.0 ! family: H_Abstraction HO2(7)+S(416)=oxygen(2)+S(119) 1.730000e-10 6.300 -2.140
1243. OO(11) + S(500) ⇔ HO2(7) + S(416) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.1+4.4+5.2+5.7
Arrhenius(A=(14.197,'m^3/(mol*s)'), n=1.66084, Ea=(34.0664,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [O/H/NonDeO;Y_1centerbirad] + [H2O2;Y_rad_birad_trirad_quadrad] for rate rule [H2O2;Y_1centerbirad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: H_Abstraction""")
H298 (kcal/mol) = -23.40
S298 (cal/mol*K) = 0.54
G298 (kcal/mol) = -23.56
! Template reaction: H_Abstraction ! Flux pairs: OO(11), HO2(7); S(500), S(416); ! Estimated using average of templates [O/H/NonDeO;Y_1centerbirad] + [H2O2;Y_rad_birad_trirad_quadrad] for rate rule [H2O2;Y_1centerbirad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: H_Abstraction OO(11)+S(500)=HO2(7)+S(416) 1.419702e+07 1.661 8.142
1245. HO2(7) + S(416) ⇔ S(528) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -36.5-15.5-8.3-4.6
Arrhenius(A=(3.59907e-05,'m^3/(mol*s)'), n=2.99445, Ea=(383.754,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R_R;OJ-O2s] for rate rule [Od_R;OJ-O2s] Euclidian distance = 1.0 family: R_Addition_MultipleBond Ea raised from 381.3 to 383.8 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 91.14
S298 (cal/mol*K) = -28.67
G298 (kcal/mol) = 99.68
! Template reaction: R_Addition_MultipleBond ! Flux pairs: HO2(7), S(528); S(416), S(528); ! Estimated using template [R_R;OJ-O2s] for rate rule [Od_R;OJ-O2s] ! Euclidian distance = 1.0 ! family: R_Addition_MultipleBond ! Ea raised from 381.3 to 383.8 kJ/mol to match endothermicity of reaction. HO2(7)+S(416)=S(528) 3.599070e+01 2.994 91.720
1246. HO2(7) + S(416) ⇔ S(529) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -17.6-6.7-2.8-0.8
Arrhenius(A=(4.245e-08,'m^3/(mol*s)'), n=3.486, Ea=(187.858,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [CO_O;OJ-O2s] Euclidian distance = 0 family: R_Addition_MultipleBond Ea raised from 186.4 to 187.9 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 44.56
S298 (cal/mol*K) = -31.31
G298 (kcal/mol) = 53.89
! Template reaction: R_Addition_MultipleBond ! Flux pairs: HO2(7), S(529); S(416), S(529); ! Estimated using an average for rate rule [CO_O;OJ-O2s] ! Euclidian distance = 0 ! family: R_Addition_MultipleBond ! Ea raised from 186.4 to 187.9 kJ/mol to match endothermicity of reaction. HO2(7)+S(416)=S(529) 4.245000e-02 3.486 44.899
1247. HO2(7) + S(416) ⇔ S(530) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.0+6.1+6.1+6.2
Arrhenius(A=(101631,'m^3/(mol*s)'), n=0.35323, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.0148472730165, var=2.75207767881, Tref=1000.0, N=9, correlation='Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-4R!H-R',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-4R!H-R Total Standard Deviation in ln(k): 3.36303735057 Exact match found for rate rule [Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-4R!H-R] Euclidian distance = 0 family: R_Recombination""")
H298 (kcal/mol) = -67.28
S298 (cal/mol*K) = -42.67
G298 (kcal/mol) = -54.56
! Template reaction: R_Recombination ! Flux pairs: S(416), S(530); HO2(7), S(530); ! BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-4R!H-R ! Total Standard Deviation in ln(k): 3.36303735057 ! Exact match found for rate rule [Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-4R!H-R] ! Euclidian distance = 0 ! family: R_Recombination HO2(7)+S(416)=S(530) 1.016310e+11 0.353 0.000
1248. oxygen(2) + S(515) ⇔ HO2(7) + S(416) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.6+4.1+5.3+5.9
Arrhenius(A=(4.338e+13,'cm^3/(mol*s)','*|/',3), n=0, Ea=(66.9022,'kJ/mol'), T0=(1,'K'), Tmin=(700,'K'), Tmax=(2500,'K'), comment="""From training reaction 2 used for O2b;Cmethyl_Csrad Exact match found for rate rule [O2b;Cmethyl_Csrad] Euclidian distance = 0 Multiplied by reaction path degeneracy 6.0 family: Disproportionation""")
H298 (kcal/mol) = -67.10
S298 (cal/mol*K) = -1.10
G298 (kcal/mol) = -66.77
! Template reaction: Disproportionation ! From training reaction 2 used for O2b;Cmethyl_Csrad ! Exact match found for rate rule [O2b;Cmethyl_Csrad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 6.0 ! family: Disproportionation oxygen(2)+S(515)=HO2(7)+S(416) 4.338000e+13 0.000 15.990
1249. S(531) ⇔ HO2(7) + S(416) HO2_Elimination_from_PeroxyRadical
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.3+5.6+8.3+9.7
Arrhenius(A=(2.6e+09,'s^-1','*|/',2.51189), n=1.2, Ea=(142.674,'kJ/mol'), T0=(1,'K'), comment="""From training reaction 0 used for R2OO_2H Exact match found for rate rule [R2OO_2H] Euclidian distance = 0 Multiplied by reaction path degeneracy 3.0 family: HO2_Elimination_from_PeroxyRadical""")
H298 (kcal/mol) = -29.50
S298 (cal/mol*K) = 34.06
G298 (kcal/mol) = -39.65
! Template reaction: HO2_Elimination_from_PeroxyRadical ! Flux pairs: S(531), HO2(7); S(531), S(416); ! From training reaction 0 used for R2OO_2H ! Exact match found for rate rule [R2OO_2H] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 3.0 ! family: HO2_Elimination_from_PeroxyRadical S(531)=HO2(7)+S(416) 2.600000e+09 1.200 34.100
1250. S(532) ⇔ HO2(7) + S(416) HO2_Elimination_from_PeroxyRadical
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.0+5.4+7.9+9.2
Arrhenius(A=(9.58174e+10,'s^-1'), n=0.573333, Ea=(139.369,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [R2OO] Euclidian distance = 0 family: HO2_Elimination_from_PeroxyRadical""")
H298 (kcal/mol) = -34.50
S298 (cal/mol*K) = 31.80
G298 (kcal/mol) = -43.98
! Template reaction: HO2_Elimination_from_PeroxyRadical ! Flux pairs: S(532), HO2(7); S(532), S(416); ! Estimated using an average for rate rule [R2OO] ! Euclidian distance = 0 ! family: HO2_Elimination_from_PeroxyRadical S(532)=HO2(7)+S(416) 9.581740e+10 0.573 33.310
1251. oxygen(2) + S(516) ⇔ HO2(7) + S(416) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.1+5.0+5.9+6.4
Arrhenius(A=(0.0108714,'m^3/(mol*s)'), n=2.7045, Ea=(21.8656,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O/H/OneDeC;Y_rad] for rate rule [O/H/OneDeC;O2b] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: H_Abstraction""")
H298 (kcal/mol) = -8.72
S298 (cal/mol*K) = 6.63
G298 (kcal/mol) = -10.69
! Template reaction: H_Abstraction ! Flux pairs: S(516), S(416); oxygen(2), HO2(7); ! Estimated using template [O/H/OneDeC;Y_rad] for rate rule [O/H/OneDeC;O2b] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: H_Abstraction oxygen(2)+S(516)=HO2(7)+S(416) 1.087136e+04 2.704 5.226
1252. HO2(7) + S(416) ⇔ S(533) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -17.2-5.9-1.9+0.2
Arrhenius(A=(3.59907e-05,'m^3/(mol*s)'), n=2.99445, Ea=(199.693,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Cd_R;OJ-O2s] Euclidian distance = 0 family: R_Addition_MultipleBond Ea raised from 198.3 to 199.7 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 47.40
S298 (cal/mol*K) = -30.78
G298 (kcal/mol) = 56.58
! Template reaction: R_Addition_MultipleBond ! Flux pairs: HO2(7), S(533); S(416), S(533); ! Estimated using an average for rate rule [Cd_R;OJ-O2s] ! Euclidian distance = 0 ! family: R_Addition_MultipleBond ! Ea raised from 198.3 to 199.7 kJ/mol to match endothermicity of reaction. HO2(7)+S(416)=S(533) 3.599070e+01 2.994 47.728
1253. HO2(7) + S(416) ⇔ S(534) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) -15.0-4.4-0.8+0.9
Arrhenius(A=(1.81e+06,'m^3/(mol*s)'), n=-5.80997e-08, Ea=(203.547,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.1368631905, Tref=1000.0, N=1, correlation='Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Sp-4R!H-2R_N-2R->C',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Sp-4R!H-2R_N-2R->C Total Standard Deviation in ln(k): 11.5401827615 Exact match found for rate rule [Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Sp-4R!H-2R_N-2R->C] Euclidian distance = 0 family: R_Recombination Ea raised from 200.3 to 203.5 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 47.87
S298 (cal/mol*K) = -33.71
G298 (kcal/mol) = 57.91
! Template reaction: R_Recombination ! Flux pairs: S(416), S(534); HO2(7), S(534); ! BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Sp-4R!H-2R_N-2R->C ! Total Standard Deviation in ln(k): 11.5401827615 ! Exact match found for rate rule [Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Sp-4R!H-2R_N-2R->C] ! Euclidian distance = 0 ! family: R_Recombination ! Ea raised from 200.3 to 203.5 kJ/mol to match endothermicity of reaction. HO2(7)+S(416)=S(534) 1.810000e+12 -0.000 48.649
1254. S(535) ⇔ CH2O(25) + S(416) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -102.63
S298 (cal/mol*K) = 28.58
G298 (kcal/mol) = -111.15
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(535), S(416); S(535), CH2O(25); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(535)=CH2O(25)+S(416) 5.000000e+12 0.000 0.000
1255. S(536) ⇔ CH2O(25) + S(416) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -105.30
S298 (cal/mol*K) = 28.35
G298 (kcal/mol) = -113.75
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(536), S(416); S(536), CH2O(25); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(536)=CH2O(25)+S(416) 5.000000e+12 0.000 0.000
1256. S(537) ⇔ CH2O(25) + S(416) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -103.72
S298 (cal/mol*K) = 24.85
G298 (kcal/mol) = -111.12
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(537), S(416); S(537), CH2O(25); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(537)=CH2O(25)+S(416) 5.000000e+12 0.000 0.000
1257. S(538) ⇔ CH2O(25) + S(416) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -155.55
S298 (cal/mol*K) = 27.54
G298 (kcal/mol) = -163.76
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(538), S(416); S(538), CH2O(25); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(538)=CH2O(25)+S(416) 5.000000e+12 0.000 0.000
1258. CH2O(25) + S(416) ⇔ S(539) 2+2_cycloaddition_CO
T/[K] 500100015002000
log10(k/[mole,m,s]) -36.5-15.9-8.8-5.1
Arrhenius(A=(2.319e-07,'m^3/(mol*s)'), n=3.416, Ea=(373.94,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [CO;mb_CO] for rate rule [CO_2H;mb_CO] Euclidian distance = 1.0 family: 2+2_cycloaddition_CO Ea raised from 370.9 to 373.9 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 88.66
S298 (cal/mol*K) = -47.75
G298 (kcal/mol) = 102.89
! Template reaction: 2+2_cycloaddition_CO ! Flux pairs: S(416), S(539); CH2O(25), S(539); ! Estimated using template [CO;mb_CO] for rate rule [CO_2H;mb_CO] ! Euclidian distance = 1.0 ! family: 2+2_cycloaddition_CO ! Ea raised from 370.9 to 373.9 kJ/mol to match endothermicity of reaction. CH2O(25)+S(416)=S(539) 2.319000e-01 3.416 89.374
1259. CH2O(25) + S(416) ⇔ S(540) 2+2_cycloaddition_CO
T/[K] 500100015002000
log10(k/[mole,m,s]) -31.1-13.2-7.0-3.8
Arrhenius(A=(2.319e-07,'m^3/(mol*s)'), n=3.416, Ea=(322.616,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [CO;doublebond] for rate rule [CO_2H;mb_OC] Euclidian distance = 1.4142135623730951 family: 2+2_cycloaddition_CO""")
H298 (kcal/mol) = 41.31
S298 (cal/mol*K) = -43.57
G298 (kcal/mol) = 54.29
! Template reaction: 2+2_cycloaddition_CO ! Flux pairs: S(416), S(540); CH2O(25), S(540); ! Estimated using template [CO;doublebond] for rate rule [CO_2H;mb_OC] ! Euclidian distance = 1.4142135623730951 ! family: 2+2_cycloaddition_CO CH2O(25)+S(416)=S(540) 2.319000e-01 3.416 77.107
1260. CHO(34) + S(513) ⇔ CH2O(25) + S(416) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.3+8.3+8.3+8.3
Arrhenius(A=(1.81e+14,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 64 used for CO_pri_rad;O_Csrad Exact match found for rate rule [CO_pri_rad;O_Csrad] Euclidian distance = 0 family: Disproportionation""")
H298 (kcal/mol) = -101.28
S298 (cal/mol*K) = -11.62
G298 (kcal/mol) = -97.82
! Template reaction: Disproportionation ! Flux pairs: CHO(34), S(416); S(513), CH2O(25); ! From training reaction 64 used for CO_pri_rad;O_Csrad ! Exact match found for rate rule [CO_pri_rad;O_Csrad] ! Euclidian distance = 0 ! family: Disproportionation CHO(34)+S(513)=CH2O(25)+S(416) 1.810000e+14 0.000 0.000
1261. CHO(34) + S(514) ⇔ CH2O(25) + S(416) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.3+8.3+8.3+8.3
Arrhenius(A=(1.81e+14,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using an average for rate rule [CO_pri_rad;XH_s_Rrad] Euclidian distance = 0 family: Disproportionation""")
H298 (kcal/mol) = -106.04
S298 (cal/mol*K) = -11.30
G298 (kcal/mol) = -102.67
! Template reaction: Disproportionation ! Estimated using an average for rate rule [CO_pri_rad;XH_s_Rrad] ! Euclidian distance = 0 ! family: Disproportionation CHO(34)+S(514)=CH2O(25)+S(416) 1.810000e+14 0.000 0.000
1262. CH3O(36) + S(500) ⇔ CH2O(25) + S(416) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+7.0+7.0+7.0
Arrhenius(A=(1.04587e+07,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Y_1centerbirad;O_Csrad] Euclidian distance = 0 family: Disproportionation""")
H298 (kcal/mol) = -77.04
S298 (cal/mol*K) = -5.29
G298 (kcal/mol) = -75.47
! Template reaction: Disproportionation ! Estimated using an average for rate rule [Y_1centerbirad;O_Csrad] ! Euclidian distance = 0 ! family: Disproportionation CH3O(36)+S(500)=CH2O(25)+S(416) 1.045868e+13 0.000 0.000
1263. CH3O(36) + S(407) ⇔ CH2O(25) + S(416) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+7.1+7.1+7.1
Arrhenius(A=(1.21e+13,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 67 used for O_rad/NonDeO;O_Csrad Exact match found for rate rule [O_rad/NonDeO;O_Csrad] Euclidian distance = 0 family: Disproportionation""")
H298 (kcal/mol) = -66.85
S298 (cal/mol*K) = -6.96
G298 (kcal/mol) = -64.77
! Template reaction: Disproportionation ! From training reaction 67 used for O_rad/NonDeO;O_Csrad ! Exact match found for rate rule [O_rad/NonDeO;O_Csrad] ! Euclidian distance = 0 ! family: Disproportionation CH3O(36)+S(407)=CH2O(25)+S(416) 1.210000e+13 0.000 0.000
1264. CH3O(17) + S(500) ⇔ CH2O(25) + S(416) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.8+7.8+7.9+7.9
Arrhenius(A=(4.47038e+06,'m^3/(mol*s)'), n=0.375, Ea=(-0.93094,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Y_rad_birad_trirad_quadrad;Cmethyl_Orad] + [Y_1centerbirad;Cmethyl_Rrad] for rate rule [Y_1centerbirad;Cmethyl_Orad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 3.0 family: Disproportionation""")
H298 (kcal/mol) = -84.80
S298 (cal/mol*K) = -4.90
G298 (kcal/mol) = -83.34
! Template reaction: Disproportionation ! Estimated using average of templates [Y_rad_birad_trirad_quadrad;Cmethyl_Orad] + [Y_1centerbirad;Cmethyl_Rrad] for rate rule ! [Y_1centerbirad;Cmethyl_Orad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 3.0 ! family: Disproportionation CH3O(17)+S(500)=CH2O(25)+S(416) 4.470382e+12 0.375 -0.222
1266. CH2O(25) + S(416) ⇔ CHO(34) + S(119) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.3+3.3+4.5+5.3
Arrhenius(A=(1.29836e-05,'m^3/(mol*s)'), n=3.38, Ea=(37.8233,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [CO_pri;C_pri_rad] for rate rule [CO_pri;C_rad/H2/CO] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: H_Abstraction""")
H298 (kcal/mol) = -14.32
S298 (cal/mol*K) = -2.27
G298 (kcal/mol) = -13.64
! Template reaction: H_Abstraction ! Flux pairs: S(416), S(119); CH2O(25), CHO(34); ! Estimated using template [CO_pri;C_pri_rad] for rate rule [CO_pri;C_rad/H2/CO] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: H_Abstraction CH2O(25)+S(416)=CHO(34)+S(119) 1.298364e+01 3.380 9.040
1267. CH2O(25) + S(416) ⇔ S(541) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.0+3.3+4.3+4.9
Arrhenius(A=(54.3214,'cm^3/(mol*s)','*|/',1.1507), n=3.00879, Ea=(27.5684,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R_R;CsJ-COHH] for rate rule [Od_CO-HH;CsJ-COHH] Euclidian distance = 3.0 family: R_Addition_MultipleBond""")
H298 (kcal/mol) = -8.29
S298 (cal/mol*K) = -36.96
G298 (kcal/mol) = 2.72
! Template reaction: R_Addition_MultipleBond ! Flux pairs: S(416), S(541); CH2O(25), S(541); ! Estimated using template [R_R;CsJ-COHH] for rate rule [Od_CO-HH;CsJ-COHH] ! Euclidian distance = 3.0 ! family: R_Addition_MultipleBond CH2O(25)+S(416)=S(541) 5.432140e+01 3.009 6.589
1268. CH2O(25) + S(416) ⇔ S(542) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.0+3.3+4.3+4.9
Arrhenius(A=(54.3214,'cm^3/(mol*s)','*|/',1.1507), n=3.00879, Ea=(27.5684,'kJ/mol'), T0=(1,'K'), comment="""From training reaction 2 used for CO-HH_O;CsJ-COHH Exact match found for rate rule [CO-HH_O;CsJ-COHH] Euclidian distance = 0 family: R_Addition_MultipleBond""")
H298 (kcal/mol) = -13.53
S298 (cal/mol*K) = -34.65
G298 (kcal/mol) = -3.21
! Template reaction: R_Addition_MultipleBond ! Flux pairs: S(416), S(542); CH2O(25), S(542); ! From training reaction 2 used for CO-HH_O;CsJ-COHH ! Exact match found for rate rule [CO-HH_O;CsJ-COHH] ! Euclidian distance = 0 ! family: R_Addition_MultipleBond CH2O(25)+S(416)=S(542) 5.432140e+01 3.009 6.589
1269. S(543) ⇔ CH2O(25) + S(416) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -104.82
S298 (cal/mol*K) = 24.44
G298 (kcal/mol) = -112.10
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(543), S(416); S(543), CH2O(25); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(543)=CH2O(25)+S(416) 5.000000e+12 0.000 0.000
1270. S(544) ⇔ CH2O(25) + S(416) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -106.39
S298 (cal/mol*K) = 25.07
G298 (kcal/mol) = -113.86
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(544), S(416); S(544), CH2O(25); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(544)=CH2O(25)+S(416) 5.000000e+12 0.000 0.000
1271. CH2O(25) + S(416) ⇔ S(545) 2+2_cycloaddition_Cd
T/[K] 500100015002000
log10(k/[mole,m,s]) -19.3-6.6-2.2+0.1
Arrhenius(A=(1.05605e+06,'cm^3/(mol*s)'), n=1.86, Ea=(232.9,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [db;doublebond] for rate rule [db_2H;mb_CO_2H] Euclidian distance = 2.23606797749979 family: 2+2_cycloaddition_Cd""")
H298 (kcal/mol) = 40.07
S298 (cal/mol*K) = -41.62
G298 (kcal/mol) = 52.47
! Template reaction: 2+2_cycloaddition_Cd ! Flux pairs: CH2O(25), S(545); S(416), S(545); ! Estimated using template [db;doublebond] for rate rule [db_2H;mb_CO_2H] ! Euclidian distance = 2.23606797749979 ! family: 2+2_cycloaddition_Cd CH2O(25)+S(416)=S(545) 1.056050e+06 1.860 55.664
1272. CH2O(25) + S(416) ⇔ S(546) 2+2_cycloaddition_Cd
T/[K] 500100015002000
log10(k/[mole,m,s]) -19.3-6.6-2.2+0.1
Arrhenius(A=(1.05605e+06,'cm^3/(mol*s)'), n=1.86, Ea=(232.9,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [db;doublebond] for rate rule [db_2H;mb_OC_2H] Euclidian distance = 2.23606797749979 family: 2+2_cycloaddition_Cd""")
H298 (kcal/mol) = 40.72
S298 (cal/mol*K) = -48.00
G298 (kcal/mol) = 55.02
! Template reaction: 2+2_cycloaddition_Cd ! Flux pairs: CH2O(25), S(546); S(416), S(546); ! Estimated using template [db;doublebond] for rate rule [db_2H;mb_OC_2H] ! Euclidian distance = 2.23606797749979 ! family: 2+2_cycloaddition_Cd CH2O(25)+S(416)=S(546) 1.056050e+06 1.860 55.664
1273. CHO(34) + S(515) ⇔ CH2O(25) + S(416) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.9+7.8+7.7+7.7
Arrhenius(A=(5.97286e+08,'m^3/(mol*s)'), n=-0.34, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Y_rad;Cmethyl_Csrad] + [CO_pri_rad;XH_s_Rrad] for rate rule [CO_pri_rad;Cmethyl_Csrad] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 3.0 family: Disproportionation""")
H298 (kcal/mol) = -103.88
S298 (cal/mol*K) = -8.18
G298 (kcal/mol) = -101.44
! Template reaction: Disproportionation ! Estimated using average of templates [Y_rad;Cmethyl_Csrad] + [CO_pri_rad;XH_s_Rrad] for rate rule [CO_pri_rad;Cmethyl_Csrad] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 3.0 ! family: Disproportionation CHO(34)+S(515)=CH2O(25)+S(416) 5.972864e+14 -0.340 0.000
1274. CHO(34) + S(516) ⇔ CH2O(25) + S(416) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.8+4.7+5.6+6.1
Arrhenius(A=(0.00543568,'m^3/(mol*s)'), n=2.7045, Ea=(21.8656,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O/H/OneDeC;Y_rad] for rate rule [O/H/OneDeC;CO_pri_rad] Euclidian distance = 2.0 family: H_Abstraction""")
H298 (kcal/mol) = -45.49
S298 (cal/mol*K) = -0.45
G298 (kcal/mol) = -45.36
! Template reaction: H_Abstraction ! Flux pairs: S(516), S(416); CHO(34), CH2O(25); ! Estimated using template [O/H/OneDeC;Y_rad] for rate rule [O/H/OneDeC;CO_pri_rad] ! Euclidian distance = 2.0 ! family: H_Abstraction CHO(34)+S(516)=CH2O(25)+S(416) 5.435682e+03 2.704 5.226
1275. CH2O(25) + S(416) ⇔ S(547) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -44.1-19.5-11.3-7.2
Arrhenius(A=(1.3e+11,'cm^3/(mol*s)'), n=0, Ea=(471.504,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [R_R;O_rad/OneDe] for rate rule [Od_CO-HH;O_rad/OneDe] Euclidian distance = 3.0 family: R_Addition_MultipleBond Ea raised from 469.8 to 471.5 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 112.28
S298 (cal/mol*K) = -32.58
G298 (kcal/mol) = 121.99
! Template reaction: R_Addition_MultipleBond ! Flux pairs: S(416), S(547); CH2O(25), S(547); ! Estimated using template [R_R;O_rad/OneDe] for rate rule [Od_CO-HH;O_rad/OneDe] ! Euclidian distance = 3.0 ! family: R_Addition_MultipleBond ! Ea raised from 469.8 to 471.5 kJ/mol to match endothermicity of reaction. CH2O(25)+S(416)=S(547) 1.300000e+11 0.000 112.692
1276. CH2O(25) + S(416) ⇔ S(548) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -16.6-5.7-2.1-0.3
Arrhenius(A=(1.3e+11,'cm^3/(mol*s)'), n=0, Ea=(207.614,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""From training reaction 2758 used for CO-HH_O;O_rad/OneDe Exact match found for rate rule [CO-HH_O;O_rad/OneDe] Euclidian distance = 0 family: R_Addition_MultipleBond Ea raised from 204.7 to 207.6 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 48.93
S298 (cal/mol*K) = -39.69
G298 (kcal/mol) = 60.76
! Template reaction: R_Addition_MultipleBond ! Flux pairs: S(416), S(548); CH2O(25), S(548); ! From training reaction 2758 used for CO-HH_O;O_rad/OneDe ! Exact match found for rate rule [CO-HH_O;O_rad/OneDe] ! Euclidian distance = 0 ! family: R_Addition_MultipleBond ! Ea raised from 204.7 to 207.6 kJ/mol to match endothermicity of reaction. CH2O(25)+S(416)=S(548) 1.300000e+11 0.000 49.621
1277. OH(D)(9) + S(513) ⇔ H2O(35) + S(416) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.4+7.4+7.4+7.4
Arrhenius(A=(2.41e+13,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 65 used for O_pri_rad;O_Csrad Exact match found for rate rule [O_pri_rad;O_Csrad] Euclidian distance = 0 family: Disproportionation""")
H298 (kcal/mol) = -131.59
S298 (cal/mol*K) = -9.13
G298 (kcal/mol) = -128.87
! Template reaction: Disproportionation ! Flux pairs: OH(D)(9), H2O(35); S(513), S(416); ! From training reaction 65 used for O_pri_rad;O_Csrad ! Exact match found for rate rule [O_pri_rad;O_Csrad] ! Euclidian distance = 0 ! family: Disproportionation OH(D)(9)+S(513)=H2O(35)+S(416) 2.410000e+13 0.000 0.000
1278. OH(D)(9) + S(514) ⇔ H2O(35) + S(416) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.8+6.9+7.0
Arrhenius(A=(78682.3,'m^3/(mol*s)'), n=0.666667, Ea=(2.52435,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [O_pri_rad;XH_s_Rrad] Euclidian distance = 0 family: Disproportionation""")
H298 (kcal/mol) = -136.35
S298 (cal/mol*K) = -8.80
G298 (kcal/mol) = -133.73
! Template reaction: Disproportionation ! Estimated using an average for rate rule [O_pri_rad;XH_s_Rrad] ! Euclidian distance = 0 ! family: Disproportionation OH(D)(9)+S(514)=H2O(35)+S(416) 7.868228e+10 0.667 0.603
1279. OH(D)(9) + S(119) ⇔ H2O(35) + S(416) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.6+6.8+7.2+7.3
Arrhenius(A=(8.5e+13,'cm^3/(mol*s)'), n=0, Ea=(22.2296,'kJ/mol'), T0=(1,'K'), comment="""From training reaction 238 used for C/H3/CO;O_pri_rad Exact match found for rate rule [C/H3/CO;O_pri_rad] Euclidian distance = 0 Multiplied by reaction path degeneracy 3.0 family: H_Abstraction""")
H298 (kcal/mol) = -15.99
S298 (cal/mol*K) = 4.77
G298 (kcal/mol) = -17.41
! Template reaction: H_Abstraction ! Flux pairs: S(119), S(416); OH(D)(9), H2O(35); ! From training reaction 238 used for C/H3/CO;O_pri_rad ! Exact match found for rate rule [C/H3/CO;O_pri_rad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 3.0 ! family: H_Abstraction OH(D)(9)+S(119)=H2O(35)+S(416) 8.500000e+13 0.000 5.313
1280. OH(D)(9) + S(515) ⇔ H2O(35) + S(416) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.9+7.9+7.9+7.9
Arrhenius(A=(7.23e+13,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 13 used for O_pri_rad;Cmethyl_Csrad Exact match found for rate rule [O_pri_rad;Cmethyl_Csrad] Euclidian distance = 0 Multiplied by reaction path degeneracy 3.0 family: Disproportionation""")
H298 (kcal/mol) = -134.19
S298 (cal/mol*K) = -5.69
G298 (kcal/mol) = -132.49
! Template reaction: Disproportionation ! From training reaction 13 used for O_pri_rad;Cmethyl_Csrad ! Exact match found for rate rule [O_pri_rad;Cmethyl_Csrad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 3.0 ! family: Disproportionation OH(D)(9)+S(515)=H2O(35)+S(416) 7.230000e+13 0.000 0.000
1281. OH(D)(9) + S(516) ⇔ H2O(35) + S(416) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.6+6.1+6.5+6.7
Arrhenius(A=(1.2e+06,'cm^3/(mol*s)'), n=2, Ea=(-1.046,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""From training reaction 692 used for O/H/OneDeC;O_pri_rad Exact match found for rate rule [O/H/OneDeC;O_pri_rad] Euclidian distance = 0 family: H_Abstraction""")
H298 (kcal/mol) = -75.81
S298 (cal/mol*K) = 2.04
G298 (kcal/mol) = -76.41
! Template reaction: H_Abstraction ! Flux pairs: S(516), S(416); OH(D)(9), H2O(35); ! From training reaction 692 used for O/H/OneDeC;O_pri_rad ! Exact match found for rate rule [O/H/OneDeC;O_pri_rad] ! Euclidian distance = 0 ! family: H_Abstraction OH(D)(9)+S(516)=H2O(35)+S(416) 1.200000e+06 2.000 -0.250
1282. S(513) + C2H5(58) ⇔ S(416) + CC(14) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.4+6.4+6.4
Arrhenius(A=(2.41e+12,'cm^3/(mol*s)','*|/',5), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 58 used for C_rad/H2/Cs;O_Csrad Exact match found for rate rule [C_rad/H2/Cs;O_Csrad] Euclidian distance = 0 family: Disproportionation""")
H298 (kcal/mol) = -113.93
S298 (cal/mol*K) = -15.05
G298 (kcal/mol) = -109.45
! Template reaction: Disproportionation ! Flux pairs: C2H5(58), CC(14); S(513), S(416); ! From training reaction 58 used for C_rad/H2/Cs;O_Csrad ! Exact match found for rate rule [C_rad/H2/Cs;O_Csrad] ! Euclidian distance = 0 ! family: Disproportionation S(513)+C2H5(58)=S(416)+CC(14) 2.410000e+12 0.000 0.000
1283. S(514) + C2H5(58) ⇔ S(416) + CC(14) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.6+5.9+6.0+6.0
Arrhenius(A=(2.30677e+06,'m^3/(mol*s)'), n=-0.07, Ea=(5.0208,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C_rad/H2/Cs;XH_s_Rrad] Euclidian distance = 0 family: Disproportionation""")
H298 (kcal/mol) = -118.69
S298 (cal/mol*K) = -14.72
G298 (kcal/mol) = -114.30
! Template reaction: Disproportionation ! Estimated using an average for rate rule [C_rad/H2/Cs;XH_s_Rrad] ! Euclidian distance = 0 ! family: Disproportionation S(514)+C2H5(58)=S(416)+CC(14) 2.306766e+12 -0.070 1.200
1284. S(416) + CC(14) ⇔ S(119) + C2H5(58) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.8+2.1+4.0+5.2
Arrhenius(A=(2.27401e-08,'m^3/(mol*s)'), n=4.41833, Ea=(67.4949,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C/H3/Cs\H3;C_pri_rad] for rate rule [C/H3/Cs\H3;C_rad/H2/CO] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 6.0 family: H_Abstraction""")
H298 (kcal/mol) = -1.67
S298 (cal/mol*K) = 1.15
G298 (kcal/mol) = -2.02
! Template reaction: H_Abstraction ! Flux pairs: S(416), S(119); CC(14), C2H5(58); ! Estimated using template [C/H3/Cs\H3;C_pri_rad] for rate rule [C/H3/Cs\H3;C_rad/H2/CO] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 6.0 ! family: H_Abstraction S(416)+CC(14)=S(119)+C2H5(58) 2.274007e-02 4.418 16.132
1285. S(515) + C2H5(58) ⇔ S(416) + CC(14) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.9+6.8+6.7+6.7
Arrhenius(A=(6.9e+13,'cm^3/(mol*s)','*|/',1.1), n=-0.35, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 6 used for C_rad/H2/Cs;Cmethyl_Csrad Exact match found for rate rule [C_rad/H2/Cs;Cmethyl_Csrad] Euclidian distance = 0 Multiplied by reaction path degeneracy 3.0 family: Disproportionation""")
H298 (kcal/mol) = -116.53
S298 (cal/mol*K) = -11.61
G298 (kcal/mol) = -113.07
! Template reaction: Disproportionation ! From training reaction 6 used for C_rad/H2/Cs;Cmethyl_Csrad ! Exact match found for rate rule [C_rad/H2/Cs;Cmethyl_Csrad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 3.0 ! family: Disproportionation S(515)+C2H5(58)=S(416)+CC(14) 6.900000e+13 -0.350 0.000
1286. S(516) + C2H5(58) ⇔ S(416) + CC(14) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.1+3.4+4.4+5.1
Arrhenius(A=(2.77972e-09,'m^3/(mol*s)'), n=4.29917, Ea=(18.7827,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [O_sec;C_rad/H2/Cs\H3] + [O/H/OneDeC;C_pri_rad] for rate rule [O/H/OneDeC;C_rad/H2/Cs\H3] Euclidian distance = 2.0 family: H_Abstraction""")
H298 (kcal/mol) = -58.14
S298 (cal/mol*K) = -3.88
G298 (kcal/mol) = -56.99
! Template reaction: H_Abstraction ! Flux pairs: S(516), S(416); C2H5(58), CC(14); ! Estimated using average of templates [O_sec;C_rad/H2/Cs\H3] + [O/H/OneDeC;C_pri_rad] for rate rule [O/H/OneDeC;C_rad/H2/Cs\H3] ! Euclidian distance = 2.0 ! family: H_Abstraction S(516)+C2H5(58)=S(416)+CC(14) 2.779717e-03 4.299 4.489
1287. S(549) ⇔ CO2(114) + S(416) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -128.74
S298 (cal/mol*K) = 28.63
G298 (kcal/mol) = -137.27
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(549), S(416); S(549), CO2(114); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(549)=CO2(114)+S(416) 5.000000e+12 0.000 0.000
1288. S(550) ⇔ CO2(114) + S(416) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -125.36
S298 (cal/mol*K) = 23.05
G298 (kcal/mol) = -132.23
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(550), S(416); S(550), CO2(114); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(550)=CO2(114)+S(416) 5.000000e+12 0.000 0.000
1289. S(551) ⇔ CO2(114) + S(416) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -132.82
S298 (cal/mol*K) = 23.10
G298 (kcal/mol) = -139.71
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(551), S(416); S(551), CO2(114); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(551)=CO2(114)+S(416) 5.000000e+12 0.000 0.000
1290. S(552) ⇔ CO2(114) + S(416) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -166.36
S298 (cal/mol*K) = 24.51
G298 (kcal/mol) = -173.66
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(552), S(416); S(552), CO2(114); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(552)=CO2(114)+S(416) 5.000000e+12 0.000 0.000
1291. CHO2(133) + S(500) ⇔ CO2(114) + S(416) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+6.9+7.0+7.1
Arrhenius(A=(163881,'m^3/(mol*s)'), n=0.5625, Ea=(-0.56484,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_1centerbirad;O_Rrad] for rate rule [Y_1centerbirad;O_COrad] Euclidian distance = 1.0 family: Disproportionation""")
H298 (kcal/mol) = -109.02
S298 (cal/mol*K) = -7.84
G298 (kcal/mol) = -106.68
! Template reaction: Disproportionation ! Flux pairs: S(500), S(416); CHO2(133), CO2(114); ! Estimated using template [Y_1centerbirad;O_Rrad] for rate rule [Y_1centerbirad;O_COrad] ! Euclidian distance = 1.0 ! family: Disproportionation CHO2(133)+S(500)=CO2(114)+S(416) 1.638813e+11 0.562 -0.135
1293. CHO2(70) + S(500) ⇔ CO2(114) + S(416) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+6.9+7.0+7.1
Arrhenius(A=(69256.1,'m^3/(mol*s)'), n=0.677083, Ea=(-0.978591,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_1centerbirad;XH_s_Rrad] for rate rule [Y_1centerbirad;COpri_Orad] Euclidian distance = 2.0 family: Disproportionation""")
H298 (kcal/mol) = -112.27
S298 (cal/mol*K) = -6.47
G298 (kcal/mol) = -110.34
! Template reaction: Disproportionation ! Estimated using template [Y_1centerbirad;XH_s_Rrad] for rate rule [Y_1centerbirad;COpri_Orad] ! Euclidian distance = 2.0 ! family: Disproportionation CHO2(70)+S(500)=CO2(114)+S(416) 6.925605e+10 0.677 -0.234
1295. CO2(114) + S(416) ⇔ S(553) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -5.5+0.2+2.4+3.5
Arrhenius(A=(108.643,'cm^3/(mol*s)','*|/',1.1507), n=3.00879, Ea=(92.8792,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R_R;CsJ-COHH] for rate rule [Od_Cdd-O2d;CsJ-COHH] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond Ea raised from 88.9 to 92.9 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 21.24
S298 (cal/mol*K) = -34.26
G298 (kcal/mol) = 31.45
! Template reaction: R_Addition_MultipleBond ! Flux pairs: S(416), S(553); CO2(114), S(553); ! Estimated using template [R_R;CsJ-COHH] for rate rule [Od_Cdd-O2d;CsJ-COHH] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 2.0 ! family: R_Addition_MultipleBond ! Ea raised from 88.9 to 92.9 kJ/mol to match endothermicity of reaction. CO2(114)+S(416)=S(553) 1.086428e+02 3.009 22.199
1296. CO2(114) + S(416) ⇔ S(554) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.1+1.8+3.3+4.2
Arrhenius(A=(54.3214,'cm^3/(mol*s)','*|/',1.1507), n=3.00879, Ea=(56.5681,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cd_R;CsJ-COHH] for rate rule [CO2;CsJ-COHH] Euclidian distance = 2.0 family: R_Addition_MultipleBond Ea raised from 52.1 to 56.6 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 12.45
S298 (cal/mol*K) = -33.45
G298 (kcal/mol) = 22.42
! Template reaction: R_Addition_MultipleBond ! Flux pairs: S(416), S(554); CO2(114), S(554); ! Estimated using template [Cd_R;CsJ-COHH] for rate rule [CO2;CsJ-COHH] ! Euclidian distance = 2.0 ! family: R_Addition_MultipleBond ! Ea raised from 52.1 to 56.6 kJ/mol to match endothermicity of reaction. CO2(114)+S(416)=S(554) 5.432140e+01 3.009 13.520
1297. CO2(114) + S(416) ⇔ S(555) 1,3_Insertion_CO2
T/[K] 500100015002000
log10(k/[mole,m,s]) -26.8-9.6-3.8-0.8
Arrhenius(A=(20.4811,'m^3/(mol*s)'), n=1.86833, Ea=(316.938,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [CO2;R_H] for rate rule [CO2_Od;Cd_pri] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 4.0 family: 1,3_Insertion_CO2""")
H298 (kcal/mol) = 20.62
S298 (cal/mol*K) = -33.83
G298 (kcal/mol) = 30.70
! Template reaction: 1,3_Insertion_CO2 ! Flux pairs: S(416), S(555); CO2(114), S(555); ! Estimated using template [CO2;R_H] for rate rule [CO2_Od;Cd_pri] ! Euclidian distance = 2.23606797749979 ! Multiplied by reaction path degeneracy 4.0 ! family: 1,3_Insertion_CO2 CO2(114)+S(416)=S(555) 2.048111e+07 1.868 75.750
1298. CO2(114) + S(416) ⇔ S(556) 1,3_Insertion_CO2
T/[K] 500100015002000
log10(k/[mole,m,s]) -26.8-9.6-3.8-0.8
Arrhenius(A=(20.4811,'m^3/(mol*s)'), n=1.86833, Ea=(316.938,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [CO2_Cdd;R_H] for rate rule [CO2_Cdd;Cd_pri] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 4.0 family: 1,3_Insertion_CO2""")
H298 (kcal/mol) = 6.24
S298 (cal/mol*K) = -29.69
G298 (kcal/mol) = 15.09
! Template reaction: 1,3_Insertion_CO2 ! Flux pairs: S(416), S(556); CO2(114), S(556); ! Estimated using template [CO2_Cdd;R_H] for rate rule [CO2_Cdd;Cd_pri] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 4.0 ! family: 1,3_Insertion_CO2 CO2(114)+S(416)=S(556) 2.048111e+07 1.868 75.750
1299. S(557) ⇔ CO2(114) + S(416) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -127.85
S298 (cal/mol*K) = 22.97
G298 (kcal/mol) = -134.70
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(557), S(416); S(557), CO2(114); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(557)=CO2(114)+S(416) 5.000000e+12 0.000 0.000
1300. S(558) ⇔ CO2(114) + S(416) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -135.92
S298 (cal/mol*K) = 22.37
G298 (kcal/mol) = -142.59
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(558), S(416); S(558), CO2(114); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(558)=CO2(114)+S(416) 5.000000e+12 0.000 0.000
1301. CO2(114) + S(416) ⇔ S(559) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -48.5-21.6-12.6-8.1
Arrhenius(A=(2.6e+11,'cm^3/(mol*s)'), n=0, Ea=(516.468,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [R_R;O_rad/OneDe] for rate rule [Od_Cdd-O2d;O_rad/OneDe] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond Ea raised from 515.0 to 516.5 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 123.08
S298 (cal/mol*K) = -29.56
G298 (kcal/mol) = 131.89
! Template reaction: R_Addition_MultipleBond ! Flux pairs: S(416), S(559); CO2(114), S(559); ! Estimated using template [R_R;O_rad/OneDe] for rate rule [Od_Cdd-O2d;O_rad/OneDe] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 2.0 ! family: R_Addition_MultipleBond ! Ea raised from 515.0 to 516.5 kJ/mol to match endothermicity of reaction. CO2(114)+S(416)=S(559) 2.600000e+11 0.000 123.439
1302. CO2(114) + S(416) ⇔ S(560) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -28.0-11.4-5.9-3.2
Arrhenius(A=(1.3e+11,'cm^3/(mol*s)'), n=0, Ea=(316.775,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [Cd_R;O_rad/OneDe] for rate rule [CO2;O_rad/OneDe] Euclidian distance = 2.0 family: R_Addition_MultipleBond Ea raised from 315.6 to 316.8 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 75.42
S298 (cal/mol*K) = -32.79
G298 (kcal/mol) = 85.20
! Template reaction: R_Addition_MultipleBond ! Flux pairs: S(416), S(560); CO2(114), S(560); ! Estimated using template [Cd_R;O_rad/OneDe] for rate rule [CO2;O_rad/OneDe] ! Euclidian distance = 2.0 ! family: R_Addition_MultipleBond ! Ea raised from 315.6 to 316.8 kJ/mol to match endothermicity of reaction. CO2(114)+S(416)=S(560) 1.300000e+11 0.000 75.711
1303. S(561) ⇔ S(416) + C2H4(166) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -91.95
S298 (cal/mol*K) = 27.54
G298 (kcal/mol) = -100.16
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(561), S(416); S(561), C2H4(166); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(561)=S(416)+C2H4(166) 5.000000e+12 0.000 0.000
1304. S(562) ⇔ S(416) + C2H4(166) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -100.60
S298 (cal/mol*K) = 23.45
G298 (kcal/mol) = -107.59
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(562), S(416); S(562), C2H4(166); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(562)=S(416)+C2H4(166) 5.000000e+12 0.000 0.000
1305. S(416) + C2H4(166) ⇔ S(563) 2+2_cycloaddition_Cd
T/[K] 500100015002000
log10(k/[mole,m,s]) -19.0-6.3-1.9+0.4
Arrhenius(A=(2.1121e+06,'cm^3/(mol*s)'), n=1.86, Ea=(232.9,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [db;doublebond] for rate rule [db_2H_2H;mb_CO] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 2.0 family: 2+2_cycloaddition_Cd""")
H298 (kcal/mol) = 30.75
S298 (cal/mol*K) = -45.65
G298 (kcal/mol) = 44.35
! Template reaction: 2+2_cycloaddition_Cd ! Flux pairs: S(416), S(563); C2H4(166), S(563); ! Estimated using template [db;doublebond] for rate rule [db_2H_2H;mb_CO] ! Euclidian distance = 2.23606797749979 ! Multiplied by reaction path degeneracy 2.0 ! family: 2+2_cycloaddition_Cd S(416)+C2H4(166)=S(563) 2.112100e+06 1.860 55.664 DUPLICATE
1306. S(416) + C2H4(166) ⇔ S(563) 2+2_cycloaddition_Cd
T/[K] 500100015002000
log10(k/[mole,m,s]) -19.3-6.6-2.2+0.1
Arrhenius(A=(1.05605e+06,'cm^3/(mol*s)'), n=1.86, Ea=(232.9,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [db;doublebond] for rate rule [db_2H_2H;mb_OC] Euclidian distance = 2.23606797749979 family: 2+2_cycloaddition_Cd""")
H298 (kcal/mol) = 30.75
S298 (cal/mol*K) = -45.65
G298 (kcal/mol) = 44.35
! Template reaction: 2+2_cycloaddition_Cd ! Flux pairs: S(416), S(563); C2H4(166), S(563); ! Estimated using template [db;doublebond] for rate rule [db_2H_2H;mb_OC] ! Euclidian distance = 2.23606797749979 ! family: 2+2_cycloaddition_Cd S(416)+C2H4(166)=S(563) 1.056050e+06 1.860 55.664 DUPLICATE
1307. C2H3(183) + S(513) ⇔ S(416) + C2H4(166) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.5+7.5+7.5+7.5
Arrhenius(A=(3.01e+13,'cm^3/(mol*s)','*|/',2.5), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 63 used for Cd_pri_rad;O_Csrad Exact match found for rate rule [Cd_pri_rad;O_Csrad] Euclidian distance = 0 family: Disproportionation""")
H298 (kcal/mol) = -124.03
S298 (cal/mol*K) = -14.40
G298 (kcal/mol) = -119.74
! Template reaction: Disproportionation ! Flux pairs: C2H3(183), S(416); S(513), C2H4(166); ! From training reaction 63 used for Cd_pri_rad;O_Csrad ! Exact match found for rate rule [Cd_pri_rad;O_Csrad] ! Euclidian distance = 0 ! family: Disproportionation C2H3(183)+S(513)=S(416)+C2H4(166) 3.010000e+13 0.000 0.000
1308. C2H3(183) + S(514) ⇔ S(416) + C2H4(166) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.9+6.1+6.2+6.2
Arrhenius(A=(6.45964e+06,'m^3/(mol*s)'), n=-0.14, Ea=(5.0208,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Cd_pri_rad;XH_s_Rrad] Euclidian distance = 0 family: Disproportionation""")
H298 (kcal/mol) = -128.79
S298 (cal/mol*K) = -14.07
G298 (kcal/mol) = -124.59
! Template reaction: Disproportionation ! Estimated using an average for rate rule [Cd_pri_rad;XH_s_Rrad] ! Euclidian distance = 0 ! family: Disproportionation C2H3(183)+S(514)=S(416)+C2H4(166) 6.459636e+12 -0.140 1.200
1309. S(500) + C2H5(58) ⇔ S(416) + C2H4(166) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.0+8.0+8.0+8.0
Arrhenius(A=(9.03e+13,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using an average for rate rule [Y_1centerbirad;Cmethyl_Csrad] Euclidian distance = 0 Multiplied by reaction path degeneracy 3.0 family: Disproportionation""")
H298 (kcal/mol) = -72.50
S298 (cal/mol*K) = -5.95
G298 (kcal/mol) = -70.73
! Template reaction: Disproportionation ! Estimated using an average for rate rule [Y_1centerbirad;Cmethyl_Csrad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 3.0 ! family: Disproportionation S(500)+C2H5(58)=S(416)+C2H4(166) 9.030000e+13 0.000 0.000
1311. C2H3(183) + S(119) ⇔ S(416) + C2H4(166) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.6+4.9+5.7+6.3
Arrhenius(A=(9.55296e-09,'m^3/(mol*s)'), n=4.34, Ea=(1.2552,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C/H3/OneDe;Cd_Cd\H2_pri_rad] for rate rule [C/H3/CO;Cd_Cd\H2_pri_rad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 3.0 family: H_Abstraction""")
H298 (kcal/mol) = -8.43
S298 (cal/mol*K) = -0.50
G298 (kcal/mol) = -8.28
! Template reaction: H_Abstraction ! Flux pairs: S(119), S(416); C2H3(183), C2H4(166); ! Estimated using template [C/H3/OneDe;Cd_Cd\H2_pri_rad] for rate rule [C/H3/CO;Cd_Cd\H2_pri_rad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 3.0 ! family: H_Abstraction C2H3(183)+S(119)=S(416)+C2H4(166) 9.552961e-03 4.340 0.300
1312. S(416) + C2H4(166) ⇔ S(564) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.2+3.3+4.5+5.1
Arrhenius(A=(0.009878,'m^3/(mol*s)'), n=2.51179, Ea=(43.5567,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cds-HH_Cds-HH;CsJ-OneDeHH] for rate rule [Cds-HH_Cds-HH;CsJ-COHH] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond""")
H298 (kcal/mol) = -24.21
S298 (cal/mol*K) = -33.61
G298 (kcal/mol) = -14.19
! Template reaction: R_Addition_MultipleBond ! Flux pairs: S(416), S(564); C2H4(166), S(564); ! Estimated using template [Cds-HH_Cds-HH;CsJ-OneDeHH] for rate rule [Cds-HH_Cds-HH;CsJ-COHH] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: R_Addition_MultipleBond S(416)+C2H4(166)=S(564) 9.877999e+03 2.512 10.410
1313. S(565) ⇔ S(416) + C2H4(166) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -94.15
S298 (cal/mol*K) = 23.39
G298 (kcal/mol) = -101.12
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(565), S(416); S(565), C2H4(166); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(565)=S(416)+C2H4(166) 5.000000e+12 0.000 0.000
1314. C2H3(183) + S(515) ⇔ S(416) + C2H4(166) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+6.6+6.4+6.3
Arrhenius(A=(4.56e+14,'cm^3/(mol*s)','*|/',1.5), n=-0.7, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 11 used for Cd_pri_rad;Cmethyl_Csrad Exact match found for rate rule [Cd_pri_rad;Cmethyl_Csrad] Euclidian distance = 0 Multiplied by reaction path degeneracy 3.0 family: Disproportionation""")
H298 (kcal/mol) = -126.63
S298 (cal/mol*K) = -10.96
G298 (kcal/mol) = -123.36
! Template reaction: Disproportionation ! From training reaction 11 used for Cd_pri_rad;Cmethyl_Csrad ! Exact match found for rate rule [Cd_pri_rad;Cmethyl_Csrad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 3.0 ! family: Disproportionation C2H3(183)+S(515)=S(416)+C2H4(166) 4.560000e+14 -0.700 0.000
1315. C2H3(183) + S(516) ⇔ S(416) + C2H4(166) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.6+4.6+5.1+5.5
Arrhenius(A=(3.79473e-06,'m^3/(mol*s)'), n=3.31, Ea=(-1.12965,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O_sec;Cd_Cd\H2_pri_rad] for rate rule [O/H/OneDeC;Cd_Cd\H2_pri_rad] Euclidian distance = 2.0 family: H_Abstraction""")
H298 (kcal/mol) = -68.24
S298 (cal/mol*K) = -3.23
G298 (kcal/mol) = -67.28
! Template reaction: H_Abstraction ! Flux pairs: S(516), S(416); C2H3(183), C2H4(166); ! Estimated using template [O_sec;Cd_Cd\H2_pri_rad] for rate rule [O/H/OneDeC;Cd_Cd\H2_pri_rad] ! Euclidian distance = 2.0 ! family: H_Abstraction C2H3(183)+S(516)=S(416)+C2H4(166) 3.794733e+00 3.310 -0.270
1316. S(416) + C2H4(166) ⇔ S(566) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -14.5-4.3-0.8+1.0
Arrhenius(A=(3.77359,'m^3/(mol*s)'), n=1.61, Ea=(185.455,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cds-HH_Cds-HH;OJ_sec] for rate rule [Cds-HH_Cds-HH;O_rad/OneDe] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond Ea raised from 185.1 to 185.5 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 44.24
S298 (cal/mol*K) = -34.78
G298 (kcal/mol) = 54.61
! Template reaction: R_Addition_MultipleBond ! Flux pairs: S(416), S(566); C2H4(166), S(566); ! Estimated using template [Cds-HH_Cds-HH;OJ_sec] for rate rule [Cds-HH_Cds-HH;O_rad/OneDe] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: R_Addition_MultipleBond ! Ea raised from 185.1 to 185.5 kJ/mol to match endothermicity of reaction. S(416)+C2H4(166)=S(566) 3.773592e+06 1.610 44.325
1317. S(567) ⇔ C#C(234) + S(416) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -91.10
S298 (cal/mol*K) = 27.07
G298 (kcal/mol) = -99.17
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(567), S(416); S(567), C#C(234); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(567)=C#C(234)+S(416) 5.000000e+12 0.000 0.000
1318. S(568) ⇔ C#C(234) + S(416) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -88.33
S298 (cal/mol*K) = 26.62
G298 (kcal/mol) = -96.27
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(568), S(416); S(568), C#C(234); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(568)=C#C(234)+S(416) 5.000000e+12 0.000 0.000
1319. C2H(246) + S(513) ⇔ C#C(234) + S(416) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+7.1+7.1+7.1
Arrhenius(A=(1.20333e+13,'cm^3/(mol*s)','*|/',5), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 0 used for Ct_rad/Ct;O_Csrad Exact match found for rate rule [Ct_rad/Ct;O_Csrad] Euclidian distance = 0 family: Disproportionation""")
H298 (kcal/mol) = -145.53
S298 (cal/mol*K) = -13.74
G298 (kcal/mol) = -141.44
! Template reaction: Disproportionation ! Flux pairs: C2H(246), S(416); S(513), C#C(234); ! From training reaction 0 used for Ct_rad/Ct;O_Csrad ! Exact match found for rate rule [Ct_rad/Ct;O_Csrad] ! Euclidian distance = 0 ! family: Disproportionation C2H(246)+S(513)=C#C(234)+S(416) 1.203333e+13 0.000 0.000
1320. C2H(246) + S(514) ⇔ C#C(234) + S(416) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+6.8+6.8+6.8
Arrhenius(A=(6.30423e+06,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Ct_rad/Ct;XH_s_Rrad] Euclidian distance = 0 family: Disproportionation""")
H298 (kcal/mol) = -150.29
S298 (cal/mol*K) = -13.42
G298 (kcal/mol) = -146.29
! Template reaction: Disproportionation ! Estimated using an average for rate rule [Ct_rad/Ct;XH_s_Rrad] ! Euclidian distance = 0 ! family: Disproportionation C2H(246)+S(514)=C#C(234)+S(416) 6.304228e+12 0.000 0.000
1321. S(500) + C2H3(183) ⇔ C#C(234) + S(416) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.9+6.2+6.3+6.4
Arrhenius(A=(1.32966e+06,'m^3/(mol*s)'), n=0.12, Ea=(5.06264,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Y_rad_birad_trirad_quadrad;Cds/H2_d_Crad] + [Y_1centerbirad;Cds/H2_d_Rrad] for rate rule [Y_1centerbirad;Cds/H2_d_Crad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -74.18
S298 (cal/mol*K) = -7.13
G298 (kcal/mol) = -72.06
! Template reaction: Disproportionation ! Estimated using average of templates [Y_rad_birad_trirad_quadrad;Cds/H2_d_Crad] + [Y_1centerbirad;Cds/H2_d_Rrad] for rate rule ! [Y_1centerbirad;Cds/H2_d_Crad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation S(500)+C2H3(183)=C#C(234)+S(416) 1.329662e+12 0.120 1.210
1323. C2H(246) + S(119) ⇔ C#C(234) + S(416) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.2+6.0+6.4+6.6
Arrhenius(A=(1673.65,'m^3/(mol*s)'), n=1.1, Ea=(9.18925,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [C_pri;Ct_rad/Ct] + [C/H3/CO;Y_rad] for rate rule [C/H3/CO;Ct_rad/Ct] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 3.0 family: H_Abstraction""")
H298 (kcal/mol) = -29.93
S298 (cal/mol*K) = 0.15
G298 (kcal/mol) = -29.97
! Template reaction: H_Abstraction ! Flux pairs: S(119), S(416); C2H(246), C#C(234); ! Estimated using average of templates [C_pri;Ct_rad/Ct] + [C/H3/CO;Y_rad] for rate rule [C/H3/CO;Ct_rad/Ct] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 3.0 ! family: H_Abstraction C2H(246)+S(119)=C#C(234)+S(416) 1.673651e+09 1.100 2.196
1324. C#C(234) + S(416) ⇔ S(569) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.6+3.7+4.9+5.6
Arrhenius(A=(0.512807,'m^3/(mol*s)'), n=2.167, Ea=(47.5177,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Ct-H_Ct-H;CsJ-OneDeHH] for rate rule [Ct-H_Ct-H;CsJ-COHH] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond""")
H298 (kcal/mol) = -24.13
S298 (cal/mol*K) = -36.58
G298 (kcal/mol) = -13.23
! Template reaction: R_Addition_MultipleBond ! Flux pairs: S(416), S(569); C#C(234), S(569); ! Estimated using template [Ct-H_Ct-H;CsJ-OneDeHH] for rate rule [Ct-H_Ct-H;CsJ-COHH] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: R_Addition_MultipleBond C#C(234)+S(416)=S(569) 5.128069e+05 2.167 11.357
1325. S(570) ⇔ C#C(234) + S(416) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -93.06
S298 (cal/mol*K) = 22.66
G298 (kcal/mol) = -99.81
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(570), S(416); S(570), C#C(234); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(570)=C#C(234)+S(416) 5.000000e+12 0.000 0.000
1326. C2H(246) + S(515) ⇔ C#C(234) + S(416) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+7.0+7.0+7.0
Arrhenius(A=(1.083e+13,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 12 used for Ct_rad/Ct;Cmethyl_Csrad Exact match found for rate rule [Ct_rad/Ct;Cmethyl_Csrad] Euclidian distance = 0 Multiplied by reaction path degeneracy 3.0 family: Disproportionation""")
H298 (kcal/mol) = -148.13
S298 (cal/mol*K) = -10.30
G298 (kcal/mol) = -145.06
! Template reaction: Disproportionation ! From training reaction 12 used for Ct_rad/Ct;Cmethyl_Csrad ! Exact match found for rate rule [Ct_rad/Ct;Cmethyl_Csrad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 3.0 ! family: Disproportionation C2H(246)+S(515)=C#C(234)+S(416) 1.083000e+13 0.000 0.000
1327. C2H(246) + S(516) ⇔ C#C(234) + S(416) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.4+5.4+5.8+6.1
Arrhenius(A=(81.0998,'m^3/(mol*s)'), n=1.35225, Ea=(10.9328,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [O_sec;Ct_rad/Ct] + [O/H/OneDeC;Y_rad] for rate rule [O/H/OneDeC;Ct_rad/Ct] Euclidian distance = 2.0 family: H_Abstraction""")
H298 (kcal/mol) = -89.74
S298 (cal/mol*K) = -2.57
G298 (kcal/mol) = -88.98
! Template reaction: H_Abstraction ! Flux pairs: S(516), S(416); C2H(246), C#C(234); ! Estimated using average of templates [O_sec;Ct_rad/Ct] + [O/H/OneDeC;Y_rad] for rate rule [O/H/OneDeC;Ct_rad/Ct] ! Euclidian distance = 2.0 ! family: H_Abstraction C2H(246)+S(516)=C#C(234)+S(416) 8.109978e+07 1.352 2.613
1328. C#C(234) + S(416) ⇔ S(571) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -15.3-4.6-1.1+0.7
Arrhenius(A=(1.04e+12,'cm^3/(mol*s)'), n=0, Ea=(203.64,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [Ct-H_Ct-H;OJ_sec] for rate rule [Ct-H_Ct-H;O_rad/OneDe] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond Ea raised from 200.9 to 203.6 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 48.02
S298 (cal/mol*K) = -29.14
G298 (kcal/mol) = 56.71
! Template reaction: R_Addition_MultipleBond ! Flux pairs: S(416), S(571); C#C(234), S(571); ! Estimated using template [Ct-H_Ct-H;OJ_sec] for rate rule [Ct-H_Ct-H;O_rad/OneDe] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: R_Addition_MultipleBond ! Ea raised from 200.9 to 203.6 kJ/mol to match endothermicity of reaction. C#C(234)+S(416)=S(571) 1.040000e+12 0.000 48.671
1329. S(572) ⇔ C2H2O(282) + S(416) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -79.38
S298 (cal/mol*K) = 29.65
G298 (kcal/mol) = -88.22
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(572), S(416); S(572), C2H2O(282); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(572)=C2H2O(282)+S(416) 5.000000e+12 0.000 0.000
1330. S(573) ⇔ C2H2O(282) + S(416) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -78.69
S298 (cal/mol*K) = 21.25
G298 (kcal/mol) = -85.02
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(573), S(416); S(573), C2H2O(282); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(573)=C2H2O(282)+S(416) 5.000000e+12 0.000 0.000
1331. S(574) ⇔ C2H2O(282) + S(416) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -113.92
S298 (cal/mol*K) = 22.94
G298 (kcal/mol) = -120.76
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(574), S(416); S(574), C2H2O(282); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(574)=C2H2O(282)+S(416) 5.000000e+12 0.000 0.000
1332. S(575) ⇔ C2H2O(282) + S(416) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -177.51
S298 (cal/mol*K) = 16.94
G298 (kcal/mol) = -182.55
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(575), S(416); S(575), C2H2O(282); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(575)=C2H2O(282)+S(416) 5.000000e+12 0.000 0.000
1333. S(576) ⇔ C2H2O(282) + S(416) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -85.56
S298 (cal/mol*K) = 25.85
G298 (kcal/mol) = -93.26
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(576), S(416); S(576), C2H2O(282); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(576)=C2H2O(282)+S(416) 5.000000e+12 0.000 0.000
1334. S(577) ⇔ C2H2O(282) + S(416) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -94.86
S298 (cal/mol*K) = 23.14
G298 (kcal/mol) = -101.76
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(577), S(416); S(577), C2H2O(282); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(577)=C2H2O(282)+S(416) 5.000000e+12 0.000 0.000
1335. C2H2O(282) + S(416) ⇔ S(578) 2+2_cycloaddition_CO
T/[K] 500100015002000
log10(k/[mole,m,s]) -31.1-13.2-7.0-3.8
Arrhenius(A=(2.319e-07,'m^3/(mol*s)'), n=3.416, Ea=(322.616,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [CO;doublebond] for rate rule [CO;mb_CCO_2H] Euclidian distance = 2.0 family: 2+2_cycloaddition_CO""")
H298 (kcal/mol) = 6.58
S298 (cal/mol*K) = -44.12
G298 (kcal/mol) = 19.72
! Template reaction: 2+2_cycloaddition_CO ! Flux pairs: C2H2O(282), S(578); S(416), S(578); ! Estimated using template [CO;doublebond] for rate rule [CO;mb_CCO_2H] ! Euclidian distance = 2.0 ! family: 2+2_cycloaddition_CO C2H2O(282)+S(416)=S(578) 2.319000e-01 3.416 77.107
1336. C2H2O(282) + S(416) ⇔ S(579) 2+2_cycloaddition_CO
T/[K] 500100015002000
log10(k/[mole,m,s]) -31.1-13.2-7.0-3.8
Arrhenius(A=(2.319e-07,'m^3/(mol*s)'), n=3.416, Ea=(322.616,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [CO;doublebond] for rate rule [CO;mb_COC_2H] Euclidian distance = 2.0 family: 2+2_cycloaddition_CO""")
H298 (kcal/mol) = 32.53
S298 (cal/mol*K) = -44.14
G298 (kcal/mol) = 45.68
! Template reaction: 2+2_cycloaddition_CO ! Flux pairs: C2H2O(282), S(579); S(416), S(579); ! Estimated using template [CO;doublebond] for rate rule [CO;mb_COC_2H] ! Euclidian distance = 2.0 ! family: 2+2_cycloaddition_CO C2H2O(282)+S(416)=S(579) 2.319000e-01 3.416 77.107
1337. C2HO(283) + S(513) ⇔ C2H2O(282) + S(416) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.5+7.5+7.5+7.5
Arrhenius(A=(3.01e+13,'cm^3/(mol*s)','*|/',2.5), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 63 used for Cd_pri_rad;O_Csrad Exact match found for rate rule [Cd_pri_rad;O_Csrad] Euclidian distance = 0 family: Disproportionation""")
H298 (kcal/mol) = -124.03
S298 (cal/mol*K) = -13.02
G298 (kcal/mol) = -120.15
! Template reaction: Disproportionation ! Flux pairs: C2HO(283), S(416); S(513), C2H2O(282); ! From training reaction 63 used for Cd_pri_rad;O_Csrad ! Exact match found for rate rule [Cd_pri_rad;O_Csrad] ! Euclidian distance = 0 ! family: Disproportionation C2HO(283)+S(513)=C2H2O(282)+S(416) 3.010000e+13 0.000 0.000
1338. C2HO(283) + S(514) ⇔ C2H2O(282) + S(416) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.9+6.1+6.2+6.2
Arrhenius(A=(6.45964e+06,'m^3/(mol*s)'), n=-0.14, Ea=(5.0208,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Cd_pri_rad;XH_s_Rrad] Euclidian distance = 0 family: Disproportionation""")
H298 (kcal/mol) = -128.79
S298 (cal/mol*K) = -12.70
G298 (kcal/mol) = -125.00
! Template reaction: Disproportionation ! Estimated using an average for rate rule [Cd_pri_rad;XH_s_Rrad] ! Euclidian distance = 0 ! family: Disproportionation C2HO(283)+S(514)=C2H2O(282)+S(416) 6.459636e+12 -0.140 1.200
1339. S(500) + C2H3O(403) ⇔ C2H2O(282) + S(416) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+6.9+7.0+7.1
Arrhenius(A=(163881,'m^3/(mol*s)'), n=0.5625, Ea=(-0.56484,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_1centerbirad;O_Rrad] for rate rule [Y_1centerbirad;O_Cdrad] Euclidian distance = 1.0 family: Disproportionation""")
H298 (kcal/mol) = -88.32
S298 (cal/mol*K) = -8.05
G298 (kcal/mol) = -85.92
! Template reaction: Disproportionation ! Estimated using template [Y_1centerbirad;O_Rrad] for rate rule [Y_1centerbirad;O_Cdrad] ! Euclidian distance = 1.0 ! family: Disproportionation S(500)+C2H3O(403)=C2H2O(282)+S(416) 1.638813e+11 0.562 -0.135
1340. S(407) + C2H3O(403) ⇔ C2H2O(282) + S(416) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+7.0+7.2+7.3
Arrhenius(A=(596.439,'m^3/(mol*s)'), n=1.345, Ea=(-3.3472,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O_rad/NonDeO;O_Rrad] for rate rule [O_rad/NonDeO;O_Cdrad] Euclidian distance = 1.0 family: Disproportionation""")
H298 (kcal/mol) = -78.12
S298 (cal/mol*K) = -9.73
G298 (kcal/mol) = -75.22
! Template reaction: Disproportionation ! Estimated using template [O_rad/NonDeO;O_Rrad] for rate rule [O_rad/NonDeO;O_Cdrad] ! Euclidian distance = 1.0 ! family: Disproportionation S(407)+C2H3O(403)=C2H2O(282)+S(416) 5.964394e+08 1.345 -0.800
1341. S(500) + C2H3O(404) ⇔ C2H2O(282) + S(416) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.8+7.9+8.0+8.1
Arrhenius(A=(368035,'m^3/(mol*s)'), n=0.75, Ea=(-1.86188,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_1centerbirad;Cmethyl_Rrad] for rate rule [Y_1centerbirad;Cmethyl_COrad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 3.0 family: Disproportionation""")
H298 (kcal/mol) = -64.91
S298 (cal/mol*K) = -6.53
G298 (kcal/mol) = -62.97
! Template reaction: Disproportionation ! Estimated using template [Y_1centerbirad;Cmethyl_Rrad] for rate rule [Y_1centerbirad;Cmethyl_COrad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 3.0 ! family: Disproportionation S(500)+C2H3O(404)=C2H2O(282)+S(416) 3.680353e+11 0.750 -0.445
1343. S(500) + C2H3O(288) ⇔ C2H2O(282) + S(416) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.3+3.7+4.2+4.4
Arrhenius(A=(127973,'m^3/(mol*s)'), n=0, Ea=(27.2657,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad_birad_trirad_quadrad;Cdpri_Rrad] for rate rule [Y_1centerbirad;Cdpri_Orad] Euclidian distance = 1.4142135623730951 family: Disproportionation""")
H298 (kcal/mol) = -64.58
S298 (cal/mol*K) = -2.45
G298 (kcal/mol) = -63.85
! Template reaction: Disproportionation ! Estimated using template [Y_rad_birad_trirad_quadrad;Cdpri_Rrad] for rate rule [Y_1centerbirad;Cdpri_Orad] ! Euclidian distance = 1.4142135623730951 ! family: Disproportionation S(500)+C2H3O(288)=C2H2O(282)+S(416) 1.279734e+11 0.000 6.517
1344. S(407) + C2H3O(288) ⇔ C2H2O(282) + S(416) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.6+6.9+7.2+7.4
Arrhenius(A=(4.15894,'m^3/(mol*s)'), n=2.0175, Ea=(-5.0208,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O_rad/NonDeO;XH_s_Rrad] for rate rule [O_rad/NonDeO;Cdpri_Orad] Euclidian distance = 2.0 family: Disproportionation""")
H298 (kcal/mol) = -54.38
S298 (cal/mol*K) = -4.13
G298 (kcal/mol) = -53.15
! Template reaction: Disproportionation ! Estimated using template [O_rad/NonDeO;XH_s_Rrad] for rate rule [O_rad/NonDeO;Cdpri_Orad] ! Euclidian distance = 2.0 ! family: Disproportionation S(407)+C2H3O(288)=C2H2O(282)+S(416) 4.158935e+06 2.018 -1.200
1345. C2HO(283) + S(119) ⇔ C2H2O(282) + S(416) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.8+2.2+3.8+4.8
Arrhenius(A=(6.19098e-09,'m^3/(mol*s)'), n=4.34, Ea=(50.6264,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C/H3/OneDe;Cd_Cdd_rad/H] for rate rule [C/H3/CO;Cd_Cdd_rad/H] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 3.0 family: H_Abstraction""")
H298 (kcal/mol) = -8.43
S298 (cal/mol*K) = 0.87
G298 (kcal/mol) = -8.69
! Template reaction: H_Abstraction ! Flux pairs: S(119), S(416); C2HO(283), C2H2O(282); ! Estimated using template [C/H3/OneDe;Cd_Cdd_rad/H] for rate rule [C/H3/CO;Cd_Cdd_rad/H] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 3.0 ! family: H_Abstraction C2HO(283)+S(119)=C2H2O(282)+S(416) 6.190983e-03 4.340 12.100
1346. C2H2O(282) + S(416) ⇔ S(580) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.0+3.3+4.3+4.9
Arrhenius(A=(54.3214,'cm^3/(mol*s)','*|/',1.1507), n=3.00879, Ea=(27.5684,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R_R;CsJ-COHH] for rate rule [Od_Cdd;CsJ-COHH] Euclidian distance = 2.0 family: R_Addition_MultipleBond""")
H298 (kcal/mol) = 2.09
S298 (cal/mol*K) = -35.68
G298 (kcal/mol) = 12.72
! Template reaction: R_Addition_MultipleBond ! Flux pairs: S(416), S(580); C2H2O(282), S(580); ! Estimated using template [R_R;CsJ-COHH] for rate rule [Od_Cdd;CsJ-COHH] ! Euclidian distance = 2.0 ! family: R_Addition_MultipleBond C2H2O(282)+S(416)=S(580) 5.432140e+01 3.009 6.589
1347. C2H2O(282) + S(416) ⇔ S(581) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.2+2.2+3.5+4.2
Arrhenius(A=(0.001746,'m^3/(mol*s)'), n=2.51016, Ea=(50.099,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cds_Cdd;CsJ-OneDeHH] for rate rule [Cds-HH_Ck;CsJ-COHH] Euclidian distance = 2.23606797749979 family: R_Addition_MultipleBond""")
H298 (kcal/mol) = -30.61
S298 (cal/mol*K) = -31.91
G298 (kcal/mol) = -21.10
! Template reaction: R_Addition_MultipleBond ! Flux pairs: S(416), S(581); C2H2O(282), S(581); ! Estimated using template [Cds_Cdd;CsJ-OneDeHH] for rate rule [Cds-HH_Ck;CsJ-COHH] ! Euclidian distance = 2.23606797749979 ! family: R_Addition_MultipleBond C2H2O(282)+S(416)=S(581) 1.745997e+03 2.510 11.974
1348. C2H2O(282) + S(416) ⇔ S(582) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.0+3.3+4.3+4.9
Arrhenius(A=(54.3214,'cm^3/(mol*s)','*|/',1.1507), n=3.00879, Ea=(27.5684,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cd_R;CsJ-COHH] for rate rule [Ck_O;CsJ-COHH] Euclidian distance = 2.0 family: R_Addition_MultipleBond""")
H298 (kcal/mol) = -35.85
S298 (cal/mol*K) = -39.16
G298 (kcal/mol) = -24.18
! Template reaction: R_Addition_MultipleBond ! Flux pairs: S(416), S(582); C2H2O(282), S(582); ! Estimated using template [Cd_R;CsJ-COHH] for rate rule [Ck_O;CsJ-COHH] ! Euclidian distance = 2.0 ! family: R_Addition_MultipleBond C2H2O(282)+S(416)=S(582) 5.432140e+01 3.009 6.589
1349. S(583) ⇔ C2H2O(282) + S(416) Retroene
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.7+11.2+11.3+11.3
Arrhenius(A=(3.29914e+17,'s^-1'), n=-1.73308, Ea=(20.4988,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.16692063000437535, var=8.814681701569807, Tref=1000.0, N=65, correlation='Root',), comment="""BM rule fitted to 2 training reactions at node Root Total Standard Deviation in ln(k): 6.371362717619001 Exact match found for rate rule [Root] Euclidian distance = 0 family: Retroene""")
H298 (kcal/mol) = -126.69
S298 (cal/mol*K) = 28.07
G298 (kcal/mol) = -135.06
! Template reaction: Retroene ! Flux pairs: S(583), S(416); S(583), C2H2O(282); ! BM rule fitted to 2 training reactions at node Root ! Total Standard Deviation in ln(k): 6.371362717619001 ! Exact match found for rate rule [Root] ! Euclidian distance = 0 ! family: Retroene S(583)=C2H2O(282)+S(416) 3.299140e+17 -1.733 4.899
1350. S(584) ⇔ C2H2O(282) + S(416) Retroene
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.3+7.6+8.8+9.4
Arrhenius(A=(3.29914e+17,'s^-1'), n=-1.73308, Ea=(90.9213,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.16692063000437535, var=8.814681701569807, Tref=1000.0, N=65, correlation='Root',), comment="""BM rule fitted to 2 training reactions at node Root Total Standard Deviation in ln(k): 6.371362717619001 Exact match found for rate rule [Root] Euclidian distance = 0 family: Retroene""")
H298 (kcal/mol) = -52.99
S298 (cal/mol*K) = 34.43
G298 (kcal/mol) = -63.25
! Template reaction: Retroene ! Flux pairs: S(584), S(416); S(584), C2H2O(282); ! BM rule fitted to 2 training reactions at node Root ! Total Standard Deviation in ln(k): 6.371362717619001 ! Exact match found for rate rule [Root] ! Euclidian distance = 0 ! family: Retroene S(584)=C2H2O(282)+S(416) 3.299140e+17 -1.733 21.731
1351. S(585) ⇔ C2H2O(282) + S(416) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -81.34
S298 (cal/mol*K) = 25.24
G298 (kcal/mol) = -88.86
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(585), S(416); S(585), C2H2O(282); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(585)=C2H2O(282)+S(416) 5.000000e+12 0.000 0.000
1352. S(586) ⇔ C2H2O(282) + S(416) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -116.77
S298 (cal/mol*K) = 23.79
G298 (kcal/mol) = -123.86
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(586), S(416); S(586), C2H2O(282); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(586)=C2H2O(282)+S(416) 5.000000e+12 0.000 0.000
1353. S(587) ⇔ C2H2O(282) + S(416) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -87.75
S298 (cal/mol*K) = 21.70
G298 (kcal/mol) = -94.21
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(587), S(416); S(587), C2H2O(282); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(587)=C2H2O(282)+S(416) 5.000000e+12 0.000 0.000
1354. C2H2O(282) + S(416) ⇔ S(588) 2+2_cycloaddition_Cd
T/[K] 500100015002000
log10(k/[mole,m,s]) -19.3-6.6-2.2+0.1
Arrhenius(A=(1.05605e+06,'cm^3/(mol*s)'), n=1.86, Ea=(232.9,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [db;doublebond] for rate rule [db_2H;mb_CCO_2H] Euclidian distance = 2.23606797749979 family: 2+2_cycloaddition_Cd""")
H298 (kcal/mol) = 24.72
S298 (cal/mol*K) = -43.82
G298 (kcal/mol) = 37.78
! Template reaction: 2+2_cycloaddition_Cd ! Flux pairs: C2H2O(282), S(588); S(416), S(588); ! Estimated using template [db;doublebond] for rate rule [db_2H;mb_CCO_2H] ! Euclidian distance = 2.23606797749979 ! family: 2+2_cycloaddition_Cd C2H2O(282)+S(416)=S(588) 1.056050e+06 1.860 55.664
1355. C2H2O(282) + S(416) ⇔ S(589) 2+2_cycloaddition_Cd
T/[K] 500100015002000
log10(k/[mole,m,s]) -19.3-6.6-2.2+0.1
Arrhenius(A=(1.05605e+06,'cm^3/(mol*s)'), n=1.86, Ea=(232.9,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [db;doublebond] for rate rule [db_2H;mb_COC_2H] Euclidian distance = 2.23606797749979 family: 2+2_cycloaddition_Cd""")
H298 (kcal/mol) = 21.65
S298 (cal/mol*K) = -42.31
G298 (kcal/mol) = 34.26
! Template reaction: 2+2_cycloaddition_Cd ! Flux pairs: C2H2O(282), S(589); S(416), S(589); ! Estimated using template [db;doublebond] for rate rule [db_2H;mb_COC_2H] ! Euclidian distance = 2.23606797749979 ! family: 2+2_cycloaddition_Cd C2H2O(282)+S(416)=S(589) 1.056050e+06 1.860 55.664
1356. C2HO(283) + S(515) ⇔ C2H2O(282) + S(416) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+6.6+6.4+6.3
Arrhenius(A=(4.56e+14,'cm^3/(mol*s)','*|/',1.5), n=-0.7, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 11 used for Cd_pri_rad;Cmethyl_Csrad Exact match found for rate rule [Cd_pri_rad;Cmethyl_Csrad] Euclidian distance = 0 Multiplied by reaction path degeneracy 3.0 family: Disproportionation""")
H298 (kcal/mol) = -126.63
S298 (cal/mol*K) = -9.58
G298 (kcal/mol) = -123.77
! Template reaction: Disproportionation ! From training reaction 11 used for Cd_pri_rad;Cmethyl_Csrad ! Exact match found for rate rule [Cd_pri_rad;Cmethyl_Csrad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 3.0 ! family: Disproportionation C2HO(283)+S(515)=C2H2O(282)+S(416) 4.560000e+14 -0.700 0.000
1357. C2HO(283) + S(516) ⇔ C2H2O(282) + S(416) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.0+4.7+5.2+5.6
Arrhenius(A=(1.83465e-06,'m^3/(mol*s)'), n=3.40187, Ea=(-5.14369,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O_sec;Cd_rad] for rate rule [O/H/OneDeC;Cd_Cdd_rad/H] Euclidian distance = 2.8284271247461903 family: H_Abstraction""")
H298 (kcal/mol) = -68.24
S298 (cal/mol*K) = -1.85
G298 (kcal/mol) = -67.69
! Template reaction: H_Abstraction ! Flux pairs: S(516), S(416); C2HO(283), C2H2O(282); ! Estimated using template [O_sec;Cd_rad] for rate rule [O/H/OneDeC;Cd_Cdd_rad/H] ! Euclidian distance = 2.8284271247461903 ! family: H_Abstraction C2HO(283)+S(516)=C2H2O(282)+S(416) 1.834653e+00 3.402 -1.229
1358. C2H2O(282) + S(416) ⇔ S(590) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -53.8-24.3-14.5-9.6
Arrhenius(A=(1.3e+11,'cm^3/(mol*s)'), n=0, Ea=(563.81,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [R_R;O_rad/OneDe] for rate rule [Od_Cdd;O_rad/OneDe] Euclidian distance = 2.0 family: R_Addition_MultipleBond Ea raised from 561.6 to 563.8 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 134.23
S298 (cal/mol*K) = -21.98
G298 (kcal/mol) = 140.78
! Template reaction: R_Addition_MultipleBond ! Flux pairs: S(416), S(590); C2H2O(282), S(590); ! Estimated using template [R_R;O_rad/OneDe] for rate rule [Od_Cdd;O_rad/OneDe] ! Euclidian distance = 2.0 ! family: R_Addition_MultipleBond ! Ea raised from 561.6 to 563.8 kJ/mol to match endothermicity of reaction. C2H2O(282)+S(416)=S(590) 1.300000e+11 0.000 134.754
1359. C2H2O(282) + S(416) ⇔ S(591) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -12.0-3.4-0.6+0.8
Arrhenius(A=(1.3e+11,'cm^3/(mol*s)'), n=0, Ea=(163.496,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [Cd_R;O_rad/OneDe] for rate rule [Cds-HH_Ck;O_rad/OneDe] Euclidian distance = 3.0 family: R_Addition_MultipleBond Ea raised from 161.1 to 163.5 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 38.50
S298 (cal/mol*K) = -34.47
G298 (kcal/mol) = 48.77
! Template reaction: R_Addition_MultipleBond ! Flux pairs: S(416), S(591); C2H2O(282), S(591); ! Estimated using template [Cd_R;O_rad/OneDe] for rate rule [Cds-HH_Ck;O_rad/OneDe] ! Euclidian distance = 3.0 ! family: R_Addition_MultipleBond ! Ea raised from 161.1 to 163.5 kJ/mol to match endothermicity of reaction. C2H2O(282)+S(416)=S(591) 1.300000e+11 0.000 39.076
1360. C2H2O(282) + S(416) ⇔ S(592) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -7.7-1.3+0.9+1.9
Arrhenius(A=(1.3e+11,'cm^3/(mol*s)'), n=0, Ea=(122.441,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [Cd_R;O_rad/OneDe] for rate rule [Ck_O;O_rad/OneDe] Euclidian distance = 2.0 family: R_Addition_MultipleBond Ea raised from 120.3 to 122.4 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 28.76
S298 (cal/mol*K) = -30.99
G298 (kcal/mol) = 37.99
! Template reaction: R_Addition_MultipleBond ! Flux pairs: S(416), S(592); C2H2O(282), S(592); ! Estimated using template [Cd_R;O_rad/OneDe] for rate rule [Ck_O;O_rad/OneDe] ! Euclidian distance = 2.0 ! family: R_Addition_MultipleBond ! Ea raised from 120.3 to 122.4 kJ/mol to match endothermicity of reaction. C2H2O(282)+S(416)=S(592) 1.300000e+11 0.000 29.264
1361. S(593) ⇔ C2H2O(282) + S(416) Retroene
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.2+7.8+9.1+9.8
Arrhenius(A=(556593,'s^-1'), n=1.69565, Ea=(58.8931,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, correlation='Root_N-1R!H->C_N-3R!H-inRing_N-5R!H->O',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R!H->C_N-3R!H-inRing_N-5R!H->O Total Standard Deviation in ln(k): 11.540182761524994 Exact match found for rate rule [Root_N-1R!H->C_N-3R!H-inRing_N-5R!H->O] Euclidian distance = 0 Multiplied by reaction path degeneracy 3.0 family: Retroene""")
H298 (kcal/mol) = -55.59
S298 (cal/mol*K) = 37.87
G298 (kcal/mol) = -66.87
! Template reaction: Retroene ! Flux pairs: S(593), S(416); S(593), C2H2O(282); ! BM rule fitted to 2 training reactions at node Root_N-1R!H->C_N-3R!H-inRing_N-5R!H->O ! Total Standard Deviation in ln(k): 11.540182761524994 ! Exact match found for rate rule [Root_N-1R!H->C_N-3R!H-inRing_N-5R!H->O] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 3.0 ! family: Retroene S(593)=C2H2O(282)+S(416) 5.565930e+05 1.696 14.076
1362. S(594) ⇔ C2H2O(282) + S(416) Retroene
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.3+7.6+8.8+9.5
Arrhenius(A=(185531,'s^-1'), n=1.69565, Ea=(52.9988,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, correlation='Root_N-1R!H->C_N-3R!H-inRing_N-5R!H->O',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R!H->C_N-3R!H-inRing_N-5R!H->O Total Standard Deviation in ln(k): 11.540182761524994 Exact match found for rate rule [Root_N-1R!H->C_N-3R!H-inRing_N-5R!H->O] Euclidian distance = 0 family: Retroene""")
H298 (kcal/mol) = -60.59
S298 (cal/mol*K) = 35.61
G298 (kcal/mol) = -71.20
! Template reaction: Retroene ! Flux pairs: S(594), S(416); S(594), C2H2O(282); ! BM rule fitted to 2 training reactions at node Root_N-1R!H->C_N-3R!H-inRing_N-5R!H->O ! Total Standard Deviation in ln(k): 11.540182761524994 ! Exact match found for rate rule [Root_N-1R!H->C_N-3R!H-inRing_N-5R!H->O] ! Euclidian distance = 0 ! family: Retroene S(594)=C2H2O(282)+S(416) 1.855310e+05 1.696 12.667
1363. CO2(114) + CH2(S)(3) ⇔ S(492) 1+2_Cycloaddition
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.2+7.2+7.2+7.1
Arrhenius(A=(1.44767e+09,'m^3/(mol*s)'), n=-0.586333, Ea=(3.56505,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [carbene;multiplebond] for rate rule [carbene;mb_carbonyl] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: 1+2_Cycloaddition""")
H298 (kcal/mol) = -45.11
S298 (cal/mol*K) = -36.69
G298 (kcal/mol) = -34.18
! Template reaction: 1+2_Cycloaddition ! Flux pairs: CO2(114), S(492); CH2(S)(3), S(492); ! Estimated using template [carbene;multiplebond] for rate rule [carbene;mb_carbonyl] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: 1+2_Cycloaddition CO2(114)+CH2(S)(3)=S(492) 1.447672e+15 -0.586 0.852
1364. O(S)(371) + C2H2O(282) ⇔ S(492) 1+2_Cycloaddition
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+6.8+6.8+6.8
Arrhenius(A=(5.96556e+06,'m^3/(mol*s)'), n=0, Ea=(0.08368,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [o_atom_singlet;mb_db] Euclidian distance = 0 family: 1+2_Cycloaddition""")
H298 (kcal/mol) = -130.09
S298 (cal/mol*K) = -30.75
G298 (kcal/mol) = -120.92
! Template reaction: 1+2_Cycloaddition ! Flux pairs: C2H2O(282), S(492); O(S)(371), S(492); ! Estimated using an average for rate rule [o_atom_singlet;mb_db] ! Euclidian distance = 0 ! family: 1+2_Cycloaddition O(S)(371)+C2H2O(282)=S(492) 5.965564e+12 0.000 0.020
1365. S(595) ⇔ S(492) Birad_recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.1+13.4+13.5+13.5
Arrhenius(A=(4.01367e+13,'s^-1'), n=0.0238333, Ea=(5.50893,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Rn;C_rad_out_2H;Ypri_rad_out] + [R3_SS;Y_rad_out;Ypri_rad_out] for rate rule [R3_SS;C_rad_out_2H;Ypri_rad_out] Euclidian distance = 2.0 family: Birad_recombination""")
H298 (kcal/mol) = -48.09
S298 (cal/mol*K) = -10.53
G298 (kcal/mol) = -44.95
! Template reaction: Birad_recombination ! Flux pairs: S(595), S(492); ! Estimated using average of templates [Rn;C_rad_out_2H;Ypri_rad_out] + [R3_SS;Y_rad_out;Ypri_rad_out] for rate rule [R3_SS;C_rad_out_2H;Ypri_rad_out] ! Euclidian distance = 2.0 ! family: Birad_recombination S(595)=S(492) 4.013672e+13 0.024 1.317
1368. S(384) ⇔ S(492) Intra_Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.9+10.2+10.7+10.9
Arrhenius(A=(2.24409e+10,'s^-1'), n=0.34095, Ea=(22.3009,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Rn;Y_rad_NDe;XH_Rrad] + [R2radExo;Y_rad;XH_Rrad] for rate rule [R2radExo;Y_rad_NDe;XH_Rrad] Euclidian distance = 1.0 family: Intra_Disproportionation""")
H298 (kcal/mol) = -73.92
S298 (cal/mol*K) = -9.54
G298 (kcal/mol) = -71.08
! Template reaction: Intra_Disproportionation ! Flux pairs: S(384), S(492); ! Estimated using average of templates [Rn;Y_rad_NDe;XH_Rrad] + [R2radExo;Y_rad;XH_Rrad] for rate rule [R2radExo;Y_rad_NDe;XH_Rrad] ! Euclidian distance = 1.0 ! family: Intra_Disproportionation S(384)=S(492) 2.244090e+10 0.341 5.330
1369. S(596) ⇔ S(492) Intra_Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.9+8.3+8.8+9.1
Arrhenius(A=(5.14222e+08,'s^-1'), n=0.311, Ea=(24.9733,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R4;Y_rad;XH_Rrad] for rate rule [R4radEndo;Y_rad;XH_Rrad] Euclidian distance = 1.0 family: Intra_Disproportionation""")
H298 (kcal/mol) = -69.16
S298 (cal/mol*K) = -11.24
G298 (kcal/mol) = -65.82
! Template reaction: Intra_Disproportionation ! Flux pairs: S(596), S(492); ! Estimated using template [R4;Y_rad;XH_Rrad] for rate rule [R4radEndo;Y_rad;XH_Rrad] ! Euclidian distance = 1.0 ! family: Intra_Disproportionation S(596)=S(492) 5.142224e+08 0.311 5.969
1370. H(6) + C2HO2(597) ⇔ S(492) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.6+7.6+7.6+7.6
Arrhenius(A=(2.43996e+07,'m^3/(mol*s)'), n=0.0713965, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.10688619938, var=4.94781535513, Tref=1000.0, N=11, correlation='Root_1R->H_N-2R->S_N-2CHNO->H_2CNO-inRing',), comment="""BM rule fitted to 2 training reactions at node Root_1R->H_N-2R->S_N-2CHNO->H_2CNO-inRing Total Standard Deviation in ln(k): 4.72782790609 Exact match found for rate rule [Root_1R->H_N-2R->S_N-2CHNO->H_2CNO-inRing] Euclidian distance = 0 family: R_Recombination""")
H298 (kcal/mol) = -85.23
S298 (cal/mol*K) = -27.47
G298 (kcal/mol) = -77.04
! Template reaction: R_Recombination ! Flux pairs: C2HO2(597), S(492); H(6), S(492); ! BM rule fitted to 2 training reactions at node Root_1R->H_N-2R->S_N-2CHNO->H_2CNO-inRing ! Total Standard Deviation in ln(k): 4.72782790609 ! Exact match found for rate rule [Root_1R->H_N-2R->S_N-2CHNO->H_2CNO-inRing] ! Euclidian distance = 0 ! family: R_Recombination H(6)+C2HO2(597)=S(492) 2.439960e+13 0.071 0.000
1371. S(497) ⇔ S(492) ketoenol
T/[K] 500100015002000
log10(k/[mole,m,s]) -21.5-4.3+1.7+4.7
Arrhenius(A=(14080,'s^-1'), n=2.66, Ea=(313.8,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [R_ROR;R1_doublebond_CH2;R2_doublebond;R_O_R] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: ketoenol""")
H298 (kcal/mol) = -84.03
S298 (cal/mol*K) = -4.81
G298 (kcal/mol) = -82.59
! Template reaction: ketoenol ! Flux pairs: S(497), S(492); ! Estimated using an average for rate rule [R_ROR;R1_doublebond_CH2;R2_doublebond;R_O_R] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: ketoenol S(497)=S(492) 1.408000e+04 2.660 75.000
1372. S(598) ⇔ S(492) ketoenol
T/[K] 500100015002000
log10(k/[mole,m,s]) -3.6+4.5+7.5+9.0
Arrhenius(A=(1290.48,'s^-1'), n=2.90375, Ea=(139.674,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R_ROR;R1_doublebond;R2_doublebond;R_O_H] for rate rule [R_ROR;R1_doublebond_CHR;R2_doublebond;R_O_H] Euclidian distance = 1.0 family: ketoenol""")
H298 (kcal/mol) = -39.89
S298 (cal/mol*K) = -2.64
G298 (kcal/mol) = -39.10
! Template reaction: ketoenol ! Flux pairs: S(598), S(492); ! Estimated using template [R_ROR;R1_doublebond;R2_doublebond;R_O_H] for rate rule [R_ROR;R1_doublebond_CHR;R2_doublebond;R_O_H] ! Euclidian distance = 1.0 ! family: ketoenol S(598)=S(492) 1.290484e+03 2.904 33.383
1373. CH3(5) + S(599) ⇔ methane(1) + S(492) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.6+6.5+6.4+6.4
Arrhenius(A=(1.69258e+07,'m^3/(mol*s)'), n=-0.25, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cs_rad;O_Csrad] for rate rule [C_methyl;O_Csrad] Euclidian distance = 1.0 family: Disproportionation""")
H298 (kcal/mol) = -77.89
S298 (cal/mol*K) = -12.20
G298 (kcal/mol) = -74.26
! Template reaction: Disproportionation ! Flux pairs: CH3(5), methane(1); S(599), S(492); ! Estimated using template [Cs_rad;O_Csrad] for rate rule [C_methyl;O_Csrad] ! Euclidian distance = 1.0 ! family: Disproportionation CH3(5)+S(599)=methane(1)+S(492) 1.692576e+13 -0.250 0.000
1374. CH3(5) + S(600) ⇔ methane(1) + S(492) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.1+6.0+5.9+5.8
Arrhenius(A=(1.14422e+07,'m^3/(mol*s)'), n=-0.366667, Ea=(-0.0604356,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cs_rad;C/H/NdNd_Rrad] for rate rule [C_methyl;C/H/NdNd_Orad] Euclidian distance = 1.4142135623730951 family: Disproportionation""")
H298 (kcal/mol) = -82.65
S298 (cal/mol*K) = -10.50
G298 (kcal/mol) = -79.52
! Template reaction: Disproportionation ! Estimated using template [Cs_rad;C/H/NdNd_Rrad] for rate rule [C_methyl;C/H/NdNd_Orad] ! Euclidian distance = 1.4142135623730951 ! family: Disproportionation CH3(5)+S(600)=methane(1)+S(492) 1.144223e+13 -0.367 -0.014
1375. S(601) ⇔ oxygen(2) + S(492) Cyclic_Ether_Formation
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.4+8.4+10.0+10.8
Arrhenius(A=(4.11041e+14,'s^-1'), n=-0.372113, Ea=(97.6903,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [R2OO_S;Y_rad_intra;OO_intra] Euclidian distance = 0 family: Cyclic_Ether_Formation""")
H298 (kcal/mol) = -62.54
S298 (cal/mol*K) = 19.20
G298 (kcal/mol) = -68.26
! Template reaction: Cyclic_Ether_Formation ! Flux pairs: S(601), oxygen(2); S(601), S(492); ! Estimated using an average for rate rule [R2OO_S;Y_rad_intra;OO_intra] ! Euclidian distance = 0 ! family: Cyclic_Ether_Formation S(601)=oxygen(2)+S(492) 4.110407e+14 -0.372 23.349
1376. S(602) ⇔ oxygen(2) + S(492) Cyclic_Ether_Formation
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.1+8.5+10.2+11.1
Arrhenius(A=(3.62602e+16,'s^-1'), n=-0.815, Ea=(107.822,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [R2OO_SCO;C_pri_rad_intra;OO_intra] Euclidian distance = 0 family: Cyclic_Ether_Formation""")
H298 (kcal/mol) = -29.40
S298 (cal/mol*K) = 19.81
G298 (kcal/mol) = -35.31
! Template reaction: Cyclic_Ether_Formation ! Flux pairs: S(602), oxygen(2); S(602), S(492); ! Estimated using an average for rate rule [R2OO_SCO;C_pri_rad_intra;OO_intra] ! Euclidian distance = 0 ! family: Cyclic_Ether_Formation S(602)=oxygen(2)+S(492) 3.626017e+16 -0.815 25.770
1377. HO2(7) + C2HO2(597) ⇔ oxygen(2) + S(492) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -5.0+0.6+2.9+4.1
Arrhenius(A=(5.25701e-09,'m^3/(mol*s)'), n=4.4062, Ea=(82.2659,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [X_H;C_rad/H/OneDe] for rate rule [Orad_O_H;C_rad/H/OneDeO] Euclidian distance = 2.23606797749979 family: H_Abstraction""")
H298 (kcal/mol) = -33.55
S298 (cal/mol*K) = -5.76
G298 (kcal/mol) = -31.84
! Template reaction: H_Abstraction ! Flux pairs: HO2(7), oxygen(2); C2HO2(597), S(492); ! Estimated using template [X_H;C_rad/H/OneDe] for rate rule [Orad_O_H;C_rad/H/OneDeO] ! Euclidian distance = 2.23606797749979 ! family: H_Abstraction HO2(7)+C2HO2(597)=oxygen(2)+S(492) 5.257006e-03 4.406 19.662
1378. oxygen(2) + S(492) ⇔ S(603) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -31.8-11.6-4.6-1.0
Arrhenius(A=(0.0646,'m^3/(mol*s)'), n=2.98, Ea=(369.627,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Od_CO-NdNd;YJ] for rate rule [Od_CO-NdNd;O2b] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond Ea raised from 367.9 to 369.6 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 87.92
S298 (cal/mol*K) = -22.68
G298 (kcal/mol) = 94.68
! Template reaction: R_Addition_MultipleBond ! Flux pairs: oxygen(2), S(603); S(492), S(603); ! Estimated using template [Od_CO-NdNd;YJ] for rate rule [Od_CO-NdNd;O2b] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: R_Addition_MultipleBond ! Ea raised from 367.9 to 369.6 kJ/mol to match endothermicity of reaction. oxygen(2)+S(492)=S(603) 6.460000e+04 2.980 88.343
1379. oxygen(2) + S(492) ⇔ S(604) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -15.8-5.7-2.0-0.1
Arrhenius(A=(8.49e-08,'m^3/(mol*s)'), n=3.486, Ea=(173.731,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [CO-NdNd_O;OJ] for rate rule [CO-NdNd_O;O2b] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond Ea raised from 173.0 to 173.7 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 41.34
S298 (cal/mol*K) = -25.32
G298 (kcal/mol) = 48.89
! Template reaction: R_Addition_MultipleBond ! Flux pairs: oxygen(2), S(604); S(492), S(604); ! Estimated using template [CO-NdNd_O;OJ] for rate rule [CO-NdNd_O;O2b] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: R_Addition_MultipleBond ! Ea raised from 173.0 to 173.7 kJ/mol to match endothermicity of reaction. oxygen(2)+S(492)=S(604) 8.490000e-02 3.486 41.523
1380. CH2(T)(8) + S(599) ⇔ CH3(5) + S(492) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.1+6.1+6.1+6.1
Arrhenius(A=(1.21e+12,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 55 used for CH2_triplet;O_Csrad Exact match found for rate rule [CH2_triplet;O_Csrad] Euclidian distance = 0 family: Disproportionation""")
H298 (kcal/mol) = -83.85
S298 (cal/mol*K) = -10.57
G298 (kcal/mol) = -80.70
! Template reaction: Disproportionation ! Flux pairs: CH2(T)(8), CH3(5); S(599), S(492); ! From training reaction 55 used for CH2_triplet;O_Csrad ! Exact match found for rate rule [CH2_triplet;O_Csrad] ! Euclidian distance = 0 ! family: Disproportionation CH2(T)(8)+S(599)=CH3(5)+S(492) 1.210000e+12 0.000 0.000
1381. CH2(T)(8) + S(600) ⇔ CH3(5) + S(492) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.1+5.1+5.1+5.1
Arrhenius(A=(216448,'m^3/(mol*s)'), n=-0.0860317, Ea=(-0.112459,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad_birad_trirad_quadrad;C/H/NdNd_Rrad] for rate rule [CH2_triplet;C/H/NdNd_Orad] Euclidian distance = 2.23606797749979 family: Disproportionation""")
H298 (kcal/mol) = -88.61
S298 (cal/mol*K) = -8.87
G298 (kcal/mol) = -85.97
! Template reaction: Disproportionation ! Estimated using template [Y_rad_birad_trirad_quadrad;C/H/NdNd_Rrad] for rate rule [CH2_triplet;C/H/NdNd_Orad] ! Euclidian distance = 2.23606797749979 ! family: Disproportionation CH2(T)(8)+S(600)=CH3(5)+S(492) 2.164477e+11 -0.086 -0.027
1382. CH3(5) + S(492) ⇔ methane(1) + C2HO2(597) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.9+4.1+5.1+5.8
Arrhenius(A=(9.08411e-08,'m^3/(mol*s)'), n=4.028, Ea=(18.0691,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C/H2/OneDe;C_methyl] for rate rule [C/H2/OneDeO;C_methyl] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: H_Abstraction""")
H298 (kcal/mol) = -19.58
S298 (cal/mol*K) = -1.85
G298 (kcal/mol) = -19.03
! Template reaction: H_Abstraction ! Flux pairs: CH3(5), methane(1); S(492), C2HO2(597); ! Estimated using template [C/H2/OneDe;C_methyl] for rate rule [C/H2/OneDeO;C_methyl] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: H_Abstraction CH3(5)+S(492)=methane(1)+C2HO2(597) 9.084114e-02 4.028 4.319
1383. CH3(5) + S(492) ⇔ S(605) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.4+4.9+5.9+6.6
Arrhenius(A=(0.0184679,'m^3/(mol*s)'), n=2.76604, Ea=(32.1958,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [R_R;CsJ-HHH] + [Od_CO-NdNd;YJ] for rate rule [Od_CO-NdNd;CsJ-HHH] Euclidian distance = 3.0 family: R_Addition_MultipleBond""")
H298 (kcal/mol) = -4.04
S298 (cal/mol*K) = -28.59
G298 (kcal/mol) = 4.48
! Template reaction: R_Addition_MultipleBond ! Flux pairs: CH3(5), S(605); S(492), S(605); ! Estimated using average of templates [R_R;CsJ-HHH] + [Od_CO-NdNd;YJ] for rate rule [Od_CO-NdNd;CsJ-HHH] ! Euclidian distance = 3.0 ! family: R_Addition_MultipleBond CH3(5)+S(492)=S(605) 1.846789e+04 2.766 7.695
1384. CH3(5) + S(492) ⇔ S(606) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.5+2.0+2.8+3.2
Arrhenius(A=(3.16e+10,'cm^3/(mol*s)'), n=0, Ea=(48.1578,'kJ/mol'), T0=(1,'K'), Tmin=(413,'K'), Tmax=(563,'K'), comment="""Estimated using an average for rate rule [CO-NdNd_O;CsJ-HHH] Euclidian distance = 0 family: R_Addition_MultipleBond""")
H298 (kcal/mol) = -14.23
S298 (cal/mol*K) = -35.61
G298 (kcal/mol) = -3.62
! Template reaction: R_Addition_MultipleBond ! Flux pairs: CH3(5), S(606); S(492), S(606); ! Estimated using an average for rate rule [CO-NdNd_O;CsJ-HHH] ! Euclidian distance = 0 ! family: R_Addition_MultipleBond CH3(5)+S(492)=S(606) 3.160000e+10 0.000 11.510
1385. S(607) ⇔ HO2(7) + S(492) Cyclic_Ether_Formation
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.5+9.0+10.5+11.2
Arrhenius(A=(3.57916e+14,'s^-1'), n=-0.33125, Ea=(87.6317,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [R2OO_S;Y_rad_intra;OOR] Euclidian distance = 0 family: Cyclic_Ether_Formation""")
H298 (kcal/mol) = -26.01
S298 (cal/mol*K) = 25.14
G298 (kcal/mol) = -33.50
! Template reaction: Cyclic_Ether_Formation ! Flux pairs: S(607), HO2(7); S(607), S(492); ! Estimated using an average for rate rule [R2OO_S;Y_rad_intra;OOR] ! Euclidian distance = 0 ! family: Cyclic_Ether_Formation S(607)=HO2(7)+S(492) 3.579162e+14 -0.331 20.944
1386. S(608) ⇔ HO2(7) + S(492) Cyclic_Ether_Formation
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.8+8.9+10.6+11.4
Arrhenius(A=(6.92e+15,'s^-1'), n=-0.53, Ea=(101.839,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""From training reaction 29 used for R2OO_SCO;C_pri_rad_intra;OOR Exact match found for rate rule [R2OO_SCO;C_pri_rad_intra;OOR] Euclidian distance = 0 family: Cyclic_Ether_Formation""")
H298 (kcal/mol) = 7.12
S298 (cal/mol*K) = 25.75
G298 (kcal/mol) = -0.55
! Template reaction: Cyclic_Ether_Formation ! Flux pairs: S(608), HO2(7); S(608), S(492); ! From training reaction 29 used for R2OO_SCO;C_pri_rad_intra;OOR ! Exact match found for rate rule [R2OO_SCO;C_pri_rad_intra;OOR] ! Euclidian distance = 0 ! family: Cyclic_Ether_Formation S(608)=HO2(7)+S(492) 6.920000e+15 -0.530 24.340
1387. oxygen(2) + S(599) ⇔ HO2(7) + S(492) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+7.1+7.1+7.1
Arrhenius(A=(1.14418e+13,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), comment="""From training reaction 53 used for O2b;O_Csrad Exact match found for rate rule [O2b;O_Csrad] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -24.76
S298 (cal/mol*K) = -4.59
G298 (kcal/mol) = -23.39
! Template reaction: Disproportionation ! Flux pairs: oxygen(2), HO2(7); S(599), S(492); ! From training reaction 53 used for O2b;O_Csrad ! Exact match found for rate rule [O2b;O_Csrad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation oxygen(2)+S(599)=HO2(7)+S(492) 1.144180e+13 0.000 0.000
1388. oxygen(2) + S(600) ⇔ HO2(7) + S(492) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.4+4.4+4.4+4.4
Arrhenius(A=(2.4088e+10,'cm^3/(mol*s)','*|/',5), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(600,'K'), Tmax=(1000,'K'), comment="""Estimated using template [O2b;C/H/NdNd_Rrad] for rate rule [O2b;C/H/NdNd_Orad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -29.51
S298 (cal/mol*K) = -2.89
G298 (kcal/mol) = -28.65
! Template reaction: Disproportionation ! Estimated using template [O2b;C/H/NdNd_Rrad] for rate rule [O2b;C/H/NdNd_Orad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation oxygen(2)+S(600)=HO2(7)+S(492) 2.408800e+10 0.000 0.000
1389. S(609) ⇔ HO2(7) + S(492) HO2_Elimination_from_PeroxyRadical
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.1+6.4+8.5+9.6
Arrhenius(A=(6.38e+12,'s^-1','*|/',5), n=0, Ea=(123.219,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(600,'K'), comment="""From training reaction 14 used for R2OO_O Exact match found for rate rule [R2OO_O] Euclidian distance = 0 family: HO2_Elimination_from_PeroxyRadical""")
H298 (kcal/mol) = 12.84
S298 (cal/mol*K) = 31.94
G298 (kcal/mol) = 3.32
! Template reaction: HO2_Elimination_from_PeroxyRadical ! Flux pairs: S(609), HO2(7); S(609), S(492); ! From training reaction 14 used for R2OO_O ! Exact match found for rate rule [R2OO_O] ! Euclidian distance = 0 ! family: HO2_Elimination_from_PeroxyRadical S(609)=HO2(7)+S(492) 6.380000e+12 0.000 29.450
1390. HO2(7) + S(492) ⇔ OO(11) + C2HO2(597) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.3+3.3+4.5+5.3
Arrhenius(A=(1.81039e-06,'m^3/(mol*s)'), n=3.61725, Ea=(35.5305,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C/H2/OneDe;O_rad/NonDeO] for rate rule [C/H2/OneDeO;O_rad/NonDeO] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: H_Abstraction""")
H298 (kcal/mol) = 0.10
S298 (cal/mol*K) = 0.97
G298 (kcal/mol) = -0.19
! Template reaction: H_Abstraction ! Flux pairs: HO2(7), OO(11); S(492), C2HO2(597); ! Estimated using template [C/H2/OneDe;O_rad/NonDeO] for rate rule [C/H2/OneDeO;O_rad/NonDeO] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: H_Abstraction HO2(7)+S(492)=OO(11)+C2HO2(597) 1.810388e+00 3.617 8.492
1391. HO2(7) + S(492) ⇔ S(610) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -19.1-6.8-2.5-0.2
Arrhenius(A=(3.59907e-05,'m^3/(mol*s)'), n=2.99445, Ea=(217.191,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R_R;OJ-O2s] for rate rule [Od_CO-NdNd;OJ-O2s] Euclidian distance = 3.0 family: R_Addition_MultipleBond Ea raised from 215.0 to 217.2 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 51.39
S298 (cal/mol*K) = -28.62
G298 (kcal/mol) = 59.92
! Template reaction: R_Addition_MultipleBond ! Flux pairs: HO2(7), S(610); S(492), S(610); ! Estimated using template [R_R;OJ-O2s] for rate rule [Od_CO-NdNd;OJ-O2s] ! Euclidian distance = 3.0 ! family: R_Addition_MultipleBond ! Ea raised from 215.0 to 217.2 kJ/mol to match endothermicity of reaction. HO2(7)+S(492)=S(610) 3.599070e+01 2.994 51.910
1392. HO2(7) + S(492) ⇔ S(611) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -7.9-1.9+0.4+1.7
Arrhenius(A=(0.04245,'cm^3/(mol*s)'), n=3.486, Ea=(94.7258,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1600,'K'), comment="""Estimated using an average for rate rule [CO-NdNd_O;OJ-O2s] Euclidian distance = 0 family: R_Addition_MultipleBond""")
H298 (kcal/mol) = 4.82
S298 (cal/mol*K) = -31.26
G298 (kcal/mol) = 14.13
! Template reaction: R_Addition_MultipleBond ! Flux pairs: HO2(7), S(611); S(492), S(611); ! Estimated using an average for rate rule [CO-NdNd_O;OJ-O2s] ! Euclidian distance = 0 ! family: R_Addition_MultipleBond HO2(7)+S(492)=S(611) 4.245000e-02 3.486 22.640
1393. S(612) ⇔ CH3O2(12) + S(492) Cyclic_Ether_Formation
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.5+9.0+10.5+11.2
Arrhenius(A=(3.57916e+14,'s^-1'), n=-0.33125, Ea=(87.6317,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [R2OO_S;Y_rad_intra;OOR] Euclidian distance = 0 family: Cyclic_Ether_Formation""")
H298 (kcal/mol) = -22.94
S298 (cal/mol*K) = 26.28
G298 (kcal/mol) = -30.77
! Template reaction: Cyclic_Ether_Formation ! Flux pairs: S(612), CH3O2(12); S(612), S(492); ! Estimated using an average for rate rule [R2OO_S;Y_rad_intra;OOR] ! Euclidian distance = 0 ! family: Cyclic_Ether_Formation S(612)=CH3O2(12)+S(492) 3.579162e+14 -0.331 20.944
1394. S(613) ⇔ CH3O2(12) + S(492) Cyclic_Ether_Formation
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.8+8.9+10.6+11.4
Arrhenius(A=(6.92e+15,'s^-1'), n=-0.53, Ea=(101.839,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""From training reaction 29 used for R2OO_SCO;C_pri_rad_intra;OOR Exact match found for rate rule [R2OO_SCO;C_pri_rad_intra;OOR] Euclidian distance = 0 family: Cyclic_Ether_Formation""")
H298 (kcal/mol) = 10.19
S298 (cal/mol*K) = 26.89
G298 (kcal/mol) = 2.18
! Template reaction: Cyclic_Ether_Formation ! Flux pairs: S(613), CH3O2(12); S(613), S(492); ! From training reaction 29 used for R2OO_SCO;C_pri_rad_intra;OOR ! Exact match found for rate rule [R2OO_SCO;C_pri_rad_intra;OOR] ! Euclidian distance = 0 ! family: Cyclic_Ether_Formation S(613)=CH3O2(12)+S(492) 6.920000e+15 -0.530 24.340
1395. CH2O2(18) + S(599) ⇔ CH3O2(12) + S(492) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.7+6.7+6.7+6.7
Arrhenius(A=(4.82e+12,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 60 used for C_rad/H2/O;O_Csrad Exact match found for rate rule [C_rad/H2/O;O_Csrad] Euclidian distance = 0 family: Disproportionation""")
H298 (kcal/mol) = -71.99
S298 (cal/mol*K) = -9.59
G298 (kcal/mol) = -69.14
! Template reaction: Disproportionation ! Flux pairs: CH2O2(18), CH3O2(12); S(599), S(492); ! From training reaction 60 used for C_rad/H2/O;O_Csrad ! Exact match found for rate rule [C_rad/H2/O;O_Csrad] ! Euclidian distance = 0 ! family: Disproportionation CH2O2(18)+S(599)=CH3O2(12)+S(492) 4.820000e+12 0.000 0.000
1396. CH2O2(18) + S(600) ⇔ CH3O2(12) + S(492) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.4+5.4+5.4+5.4
Arrhenius(A=(2.41e+11,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [C_rad/H2/O;C/H/NdNd_Rrad] for rate rule [C_rad/H2/O;C/H/NdNd_Orad] Euclidian distance = 1.0 family: Disproportionation""")
H298 (kcal/mol) = -76.75
S298 (cal/mol*K) = -7.89
G298 (kcal/mol) = -74.40
! Template reaction: Disproportionation ! Estimated using template [C_rad/H2/O;C/H/NdNd_Rrad] for rate rule [C_rad/H2/O;C/H/NdNd_Orad] ! Euclidian distance = 1.0 ! family: Disproportionation CH2O2(18)+S(600)=CH3O2(12)+S(492) 2.410000e+11 0.000 0.000
1397. CH3O2(12) + S(492) ⇔ COO(15) + C2HO2(597) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.3+3.4+4.7+5.5
Arrhenius(A=(0.01482,'cm^3/(mol*s)','*|/',3), n=4.313, Ea=(33.5389,'kJ/mol'), T0=(1,'K'), Tmin=(600,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C/H2/OneDe;OOC] for rate rule [C/H2/OneDeO;OOC] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: H_Abstraction""")
H298 (kcal/mol) = -2.97
S298 (cal/mol*K) = -0.17
G298 (kcal/mol) = -2.92
! Template reaction: H_Abstraction ! Flux pairs: CH3O2(12), COO(15); S(492), C2HO2(597); ! Estimated using template [C/H2/OneDe;OOC] for rate rule [C/H2/OneDeO;OOC] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: H_Abstraction CH3O2(12)+S(492)=COO(15)+C2HO2(597) 1.482000e-02 4.313 8.016
1398. CH3O2(12) + S(492) ⇔ S(614) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -17.7-6.1-2.1+0.1
Arrhenius(A=(3.59907e-05,'m^3/(mol*s)'), n=2.99445, Ea=(204.433,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R_R;OJ-O2s] for rate rule [Od_CO-NdNd;OJ-O2s] Euclidian distance = 3.0 family: R_Addition_MultipleBond Ea raised from 202.2 to 204.4 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 48.32
S298 (cal/mol*K) = -29.76
G298 (kcal/mol) = 57.19
! Template reaction: R_Addition_MultipleBond ! Flux pairs: CH3O2(12), S(614); S(492), S(614); ! Estimated using template [R_R;OJ-O2s] for rate rule [Od_CO-NdNd;OJ-O2s] ! Euclidian distance = 3.0 ! family: R_Addition_MultipleBond ! Ea raised from 202.2 to 204.4 kJ/mol to match endothermicity of reaction. CH3O2(12)+S(492)=S(614) 3.599070e+01 2.994 48.861
1399. CH3O2(12) + S(492) ⇔ S(615) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -7.9-1.9+0.4+1.7
Arrhenius(A=(0.04245,'cm^3/(mol*s)'), n=3.486, Ea=(94.7258,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1600,'K'), comment="""Estimated using an average for rate rule [CO-NdNd_O;OJ-O2s] Euclidian distance = 0 family: R_Addition_MultipleBond""")
H298 (kcal/mol) = 1.75
S298 (cal/mol*K) = -32.40
G298 (kcal/mol) = 11.40
! Template reaction: R_Addition_MultipleBond ! Flux pairs: CH3O2(12), S(615); S(492), S(615); ! Estimated using an average for rate rule [CO-NdNd_O;OJ-O2s] ! Euclidian distance = 0 ! family: R_Addition_MultipleBond CH3O2(12)+S(492)=S(615) 4.245000e-02 3.486 22.640
1400. H(6) + S(492) ⇔ H2(4) + C2HO2(597) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.8+6.3+7.1+7.6
Arrhenius(A=(1.26268e-05,'m^3/(mol*s)'), n=3.84212, Ea=(6.66772,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C/H2/OneDe;H_rad] for rate rule [C/H2/OneDeO;H_rad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: H_Abstraction""")
H298 (kcal/mol) = -18.98
S298 (cal/mol*K) = 3.86
G298 (kcal/mol) = -20.13
! Template reaction: H_Abstraction ! Flux pairs: H(6), H2(4); S(492), C2HO2(597); ! Estimated using template [C/H2/OneDe;H_rad] for rate rule [C/H2/OneDeO;H_rad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: H_Abstraction H(6)+S(492)=H2(4)+C2HO2(597) 1.262676e+01 3.842 1.594
1401. H(6) + S(492) ⇔ S(599) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.1+5.7+6.8+7.5
Arrhenius(A=(32300,'cm^3/(mol*s)'), n=2.98, Ea=(33.0536,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using an average for rate rule [Od_CO-NdNd;HJ] Euclidian distance = 0 family: R_Addition_MultipleBond""")
H298 (kcal/mol) = -26.92
S298 (cal/mol*K) = -17.11
G298 (kcal/mol) = -21.82
! Template reaction: R_Addition_MultipleBond ! Flux pairs: H(6), S(599); S(492), S(599); ! Estimated using an average for rate rule [Od_CO-NdNd;HJ] ! Euclidian distance = 0 ! family: R_Addition_MultipleBond H(6)+S(492)=S(599) 3.230000e+04 2.980 7.900
1402. H(6) + S(492) ⇔ S(600) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.0+3.0+4.1+4.7
Arrhenius(A=(1.83701,'m^3/(mol*s)'), n=1.71338, Ea=(46.5052,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [CO_O;HJ] + [CO-NdNd_O;YJ] for rate rule [CO-NdNd_O;HJ] Euclidian distance = 1.0 family: R_Addition_MultipleBond""")
H298 (kcal/mol) = -22.16
S298 (cal/mol*K) = -18.81
G298 (kcal/mol) = -16.55
! Template reaction: R_Addition_MultipleBond ! Flux pairs: H(6), S(600); S(492), S(600); ! Estimated using average of templates [CO_O;HJ] + [CO-NdNd_O;YJ] for rate rule [CO-NdNd_O;HJ] ! Euclidian distance = 1.0 ! family: R_Addition_MultipleBond H(6)+S(492)=S(600) 1.837009e+06 1.713 11.115
1403. S(415) ⇔ OH(D)(9) + S(492) Cyclic_Ether_Formation
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.4+8.8+10.2+10.9
Arrhenius(A=(2.8375e+15,'s^-1'), n=-0.6875, Ea=(88.2442,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [R2OO_S;Y_rad_intra;OOH] Euclidian distance = 0 family: Cyclic_Ether_Formation""")
H298 (kcal/mol) = -8.73
S298 (cal/mol*K) = 23.75
G298 (kcal/mol) = -15.80
! Template reaction: Cyclic_Ether_Formation ! Flux pairs: S(415), OH(D)(9); S(415), S(492); ! Estimated using an average for rate rule [R2OO_S;Y_rad_intra;OOH] ! Euclidian distance = 0 ! family: Cyclic_Ether_Formation S(415)=OH(D)(9)+S(492) 2.837501e+15 -0.688 21.091
1404. O(T)(10) + S(599) ⇔ OH(D)(9) + S(492) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.0+8.0+8.0+8.0
Arrhenius(A=(9.04e+13,'cm^3/(mol*s)','+|-',3.01e+13), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), comment="""From training reaction 54 used for O_atom_triplet;O_Csrad Exact match found for rate rule [O_atom_triplet;O_Csrad] Euclidian distance = 0 family: Disproportionation""")
H298 (kcal/mol) = -75.89
S298 (cal/mol*K) = -4.84
G298 (kcal/mol) = -74.45
! Template reaction: Disproportionation ! Flux pairs: O(T)(10), OH(D)(9); S(599), S(492); ! From training reaction 54 used for O_atom_triplet;O_Csrad ! Exact match found for rate rule [O_atom_triplet;O_Csrad] ! Euclidian distance = 0 ! family: Disproportionation O(T)(10)+S(599)=OH(D)(9)+S(492) 9.040000e+13 0.000 0.000
1405. O(T)(10) + S(600) ⇔ OH(D)(9) + S(492) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.1+5.1+5.1+5.1
Arrhenius(A=(216448,'m^3/(mol*s)'), n=-0.0860317, Ea=(-0.112459,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad_birad_trirad_quadrad;C/H/NdNd_Rrad] for rate rule [O_atom_triplet;C/H/NdNd_Orad] Euclidian distance = 2.23606797749979 family: Disproportionation""")
H298 (kcal/mol) = -80.65
S298 (cal/mol*K) = -3.14
G298 (kcal/mol) = -79.71
! Template reaction: Disproportionation ! Estimated using template [Y_rad_birad_trirad_quadrad;C/H/NdNd_Rrad] for rate rule [O_atom_triplet;C/H/NdNd_Orad] ! Euclidian distance = 2.23606797749979 ! family: Disproportionation O(T)(10)+S(600)=OH(D)(9)+S(492) 2.164477e+11 -0.086 -0.027
1406. OH(D)(9) + S(492) ⇔ H2O(35) + C2HO2(597) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.3+6.7+7.0+7.4
Arrhenius(A=(0.000125746,'m^3/(mol*s)'), n=3.3125, Ea=(-12.234,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C/H2/OneDe;O_pri_rad] for rate rule [C/H2/OneDeO;O_pri_rad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: H_Abstraction""")
H298 (kcal/mol) = -33.53
S298 (cal/mol*K) = 1.17
G298 (kcal/mol) = -33.88
! Template reaction: H_Abstraction ! Flux pairs: OH(D)(9), H2O(35); S(492), C2HO2(597); ! Estimated using template [C/H2/OneDe;O_pri_rad] for rate rule [C/H2/OneDeO;O_pri_rad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: H_Abstraction OH(D)(9)+S(492)=H2O(35)+C2HO2(597) 1.257458e+02 3.312 -2.924
1407. OH(D)(9) + S(492) ⇔ S(510) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -8.6-0.1+2.9+4.6
Arrhenius(A=(0.0323,'m^3/(mol*s)'), n=2.98, Ea=(144.624,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Od_CO-NdNd;YJ] for rate rule [Od_CO-NdNd;OJ_pri] Euclidian distance = 2.0 family: R_Addition_MultipleBond Ea raised from 142.7 to 144.6 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 34.11
S298 (cal/mol*K) = -27.23
G298 (kcal/mol) = 42.22
! Template reaction: R_Addition_MultipleBond ! Flux pairs: OH(D)(9), S(510); S(492), S(510); ! Estimated using template [Od_CO-NdNd;YJ] for rate rule [Od_CO-NdNd;OJ_pri] ! Euclidian distance = 2.0 ! family: R_Addition_MultipleBond ! Ea raised from 142.7 to 144.6 kJ/mol to match endothermicity of reaction. OH(D)(9)+S(492)=S(510) 3.230000e+04 2.980 34.566
1408. OH(D)(9) + S(492) ⇔ S(616) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -7.9-1.9+0.4+1.7
Arrhenius(A=(4.245e-08,'m^3/(mol*s)'), n=3.486, Ea=(94.7258,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [CO-NdNd_O;OJ] for rate rule [CO-NdNd_O;OJ_pri] Euclidian distance = 1.0 family: R_Addition_MultipleBond""")
H298 (kcal/mol) = -21.40
S298 (cal/mol*K) = -26.89
G298 (kcal/mol) = -13.39
! Template reaction: R_Addition_MultipleBond ! Flux pairs: OH(D)(9), S(616); S(492), S(616); ! Estimated using template [CO-NdNd_O;OJ] for rate rule [CO-NdNd_O;OJ_pri] ! Euclidian distance = 1.0 ! family: R_Addition_MultipleBond OH(D)(9)+S(492)=S(616) 4.245000e-02 3.486 22.640
1409. S(617) ⇔ CH2O(25) + S(492) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -62.88
S298 (cal/mol*K) = 29.91
G298 (kcal/mol) = -71.80
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(617), S(492); S(617), CH2O(25); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(617)=CH2O(25)+S(492) 5.000000e+12 0.000 0.000
1410. S(618) ⇔ CH2O(25) + S(492) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -65.55
S298 (cal/mol*K) = 28.30
G298 (kcal/mol) = -73.98
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(618), S(492); S(618), CH2O(25); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(618)=CH2O(25)+S(492) 5.000000e+12 0.000 0.000
1411. S(619) ⇔ CH2O(25) + S(492) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -63.97
S298 (cal/mol*K) = 26.18
G298 (kcal/mol) = -71.77
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(619), S(492); S(619), CH2O(25); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(619)=CH2O(25)+S(492) 5.000000e+12 0.000 0.000
1412. S(620) ⇔ CH2O(25) + S(492) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -115.80
S298 (cal/mol*K) = 27.48
G298 (kcal/mol) = -123.99
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(620), S(492); S(620), CH2O(25); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(620)=CH2O(25)+S(492) 5.000000e+12 0.000 0.000
1413. CH2O(25) + S(492) ⇔ S(621) 2+2_cycloaddition_CO
T/[K] 500100015002000
log10(k/[mole,m,s]) -31.1-13.2-7.0-3.8
Arrhenius(A=(2.319e-07,'m^3/(mol*s)'), n=3.416, Ea=(322.616,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [CO;mb_CO] for rate rule [CO_2H;mb_CO_Nd2] Euclidian distance = 1.4142135623730951 family: 2+2_cycloaddition_CO""")
H298 (kcal/mol) = 51.13
S298 (cal/mol*K) = -43.21
G298 (kcal/mol) = 64.01
! Template reaction: 2+2_cycloaddition_CO ! Flux pairs: S(492), S(621); CH2O(25), S(621); ! Estimated using template [CO;mb_CO] for rate rule [CO_2H;mb_CO_Nd2] ! Euclidian distance = 1.4142135623730951 ! family: 2+2_cycloaddition_CO CH2O(25)+S(492)=S(621) 2.319000e-01 3.416 77.107
1414. CH2O(25) + S(492) ⇔ S(622) 2+2_cycloaddition_CO
T/[K] 500100015002000
log10(k/[mole,m,s]) -31.1-13.2-7.0-3.8
Arrhenius(A=(2.319e-07,'m^3/(mol*s)'), n=3.416, Ea=(322.616,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [CO;doublebond] for rate rule [CO_2H;mb_OC_Nd2] Euclidian distance = 2.23606797749979 family: 2+2_cycloaddition_CO""")
H298 (kcal/mol) = 4.40
S298 (cal/mol*K) = -40.98
G298 (kcal/mol) = 16.61
! Template reaction: 2+2_cycloaddition_CO ! Flux pairs: S(492), S(622); CH2O(25), S(622); ! Estimated using template [CO;doublebond] for rate rule [CO_2H;mb_OC_Nd2] ! Euclidian distance = 2.23606797749979 ! family: 2+2_cycloaddition_CO CH2O(25)+S(492)=S(622) 2.319000e-01 3.416 77.107
1415. CHO(34) + S(599) ⇔ CH2O(25) + S(492) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.3+8.3+8.3+8.3
Arrhenius(A=(1.81e+14,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 64 used for CO_pri_rad;O_Csrad Exact match found for rate rule [CO_pri_rad;O_Csrad] Euclidian distance = 0 family: Disproportionation""")
H298 (kcal/mol) = -61.53
S298 (cal/mol*K) = -11.67
G298 (kcal/mol) = -58.06
! Template reaction: Disproportionation ! Flux pairs: CHO(34), S(492); S(599), CH2O(25); ! From training reaction 64 used for CO_pri_rad;O_Csrad ! Exact match found for rate rule [CO_pri_rad;O_Csrad] ! Euclidian distance = 0 ! family: Disproportionation CHO(34)+S(599)=CH2O(25)+S(492) 1.810000e+14 0.000 0.000
1416. CHO(34) + S(600) ⇔ CH2O(25) + S(492) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.3+6.2+6.2+6.2
Arrhenius(A=(3.12683e+06,'m^3/(mol*s)'), n=-0.0980952, Ea=(-0.337377,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;C/H/NdNd_Rrad] for rate rule [CO_pri_rad;C/H/NdNd_Orad] Euclidian distance = 2.23606797749979 family: Disproportionation""")
H298 (kcal/mol) = -66.29
S298 (cal/mol*K) = -9.97
G298 (kcal/mol) = -63.32
! Template reaction: Disproportionation ! Estimated using template [Y_rad;C/H/NdNd_Rrad] for rate rule [CO_pri_rad;C/H/NdNd_Orad] ! Euclidian distance = 2.23606797749979 ! family: Disproportionation CHO(34)+S(600)=CH2O(25)+S(492) 3.126831e+12 -0.098 -0.081
1417. CH3O(36) + C2HO2(597) ⇔ CH2O(25) + S(492) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.4+6.4+6.4
Arrhenius(A=(2.35e+12,'cm^3/(mol*s)','*|/',5), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [C_sec_rad;O_Csrad] for rate rule [C_rad/H/OneDeO;O_Csrad] Euclidian distance = 2.0 family: Disproportionation""")
H298 (kcal/mol) = -53.75
S298 (cal/mol*K) = -6.79
G298 (kcal/mol) = -51.72
! Template reaction: Disproportionation ! Estimated using template [C_sec_rad;O_Csrad] for rate rule [C_rad/H/OneDeO;O_Csrad] ! Euclidian distance = 2.0 ! family: Disproportionation CH3O(36)+C2HO2(597)=CH2O(25)+S(492) 2.350000e+12 0.000 0.000
1418. CH3O(17) + C2HO2(597) ⇔ CH2O(25) + S(492) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.3+6.2+6.1+6.1
Arrhenius(A=(3.74536e+06,'m^3/(mol*s)'), n=-0.155556, Ea=(-1.1506,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [C_sec_rad;Cmethyl_Rrad] + [C_rad/H/OneDe;XH_s_Rrad] for rate rule [C_rad/H/OneDeO;Cmethyl_Orad] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 3.0 family: Disproportionation""")
H298 (kcal/mol) = -61.51
S298 (cal/mol*K) = -6.41
G298 (kcal/mol) = -59.60
! Template reaction: Disproportionation ! Estimated using average of templates [C_sec_rad;Cmethyl_Rrad] + [C_rad/H/OneDe;XH_s_Rrad] for rate rule [C_rad/H/OneDeO;Cmethyl_Orad] ! Euclidian distance = 2.23606797749979 ! Multiplied by reaction path degeneracy 3.0 ! family: Disproportionation CH3O(17)+C2HO2(597)=CH2O(25)+S(492) 3.745360e+12 -0.156 -0.275
1419. S(623) ⇔ CH2O(25) + S(492) Retroene
T/[K] 500100015002000
log10(k/[mole,m,s]) +9.0+10.6+11.0+11.2
Arrhenius(A=(9.89742e+17,'s^-1'), n=-1.73308, Ea=(41.7994,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.16692063000437535, var=8.814681701569807, Tref=1000.0, N=65, correlation='Root',), comment="""BM rule fitted to 2 training reactions at node Root Total Standard Deviation in ln(k): 6.371362717619001 Exact match found for rate rule [Root] Euclidian distance = 0 Multiplied by reaction path degeneracy 3.0 family: Retroene""")
H298 (kcal/mol) = -96.78
S298 (cal/mol*K) = 28.21
G298 (kcal/mol) = -105.19
! Template reaction: Retroene ! Flux pairs: S(623), CH2O(25); S(623), S(492); ! BM rule fitted to 2 training reactions at node Root ! Total Standard Deviation in ln(k): 6.371362717619001 ! Exact match found for rate rule [Root] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 3.0 ! family: Retroene S(623)=CH2O(25)+S(492) 9.897420e+17 -1.733 9.990
1420. S(624) ⇔ CH2O(25) + S(492) Retroene
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.1+5.3+7.4+8.3
Arrhenius(A=(3.29914e+17,'s^-1'), n=-1.73308, Ea=(133.881,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.16692063000437535, var=8.814681701569807, Tref=1000.0, N=65, correlation='Root',), comment="""BM rule fitted to 2 training reactions at node Root Total Standard Deviation in ln(k): 6.371362717619001 Exact match found for rate rule [Root] Euclidian distance = 0 family: Retroene""")
H298 (kcal/mol) = -25.57
S298 (cal/mol*K) = 36.32
G298 (kcal/mol) = -36.39
! Template reaction: Retroene ! Flux pairs: S(624), CH2O(25); S(624), S(492); ! BM rule fitted to 2 training reactions at node Root ! Total Standard Deviation in ln(k): 6.371362717619001 ! Exact match found for rate rule [Root] ! Euclidian distance = 0 ! family: Retroene S(624)=CH2O(25)+S(492) 3.299140e+17 -1.733 31.998
1421. OH(D)(9) + S(599) ⇔ H2O(35) + S(492) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.4+7.4+7.4+7.4
Arrhenius(A=(2.41e+13,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 65 used for O_pri_rad;O_Csrad Exact match found for rate rule [O_pri_rad;O_Csrad] Euclidian distance = 0 family: Disproportionation""")
H298 (kcal/mol) = -91.85
S298 (cal/mol*K) = -9.18
G298 (kcal/mol) = -89.11
! Template reaction: Disproportionation ! Flux pairs: OH(D)(9), H2O(35); S(599), S(492); ! From training reaction 65 used for O_pri_rad;O_Csrad ! Exact match found for rate rule [O_pri_rad;O_Csrad] ! Euclidian distance = 0 ! family: Disproportionation OH(D)(9)+S(599)=H2O(35)+S(492) 2.410000e+13 0.000 0.000
1422. OH(D)(9) + S(600) ⇔ H2O(35) + S(492) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+7.1+7.1+7.1
Arrhenius(A=(1.21e+13,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [O_pri_rad;C/H/NdNd_Rrad] for rate rule [O_pri_rad;C/H/NdNd_Orad] Euclidian distance = 1.0 family: Disproportionation""")
H298 (kcal/mol) = -96.60
S298 (cal/mol*K) = -7.48
G298 (kcal/mol) = -94.37
! Template reaction: Disproportionation ! Estimated using template [O_pri_rad;C/H/NdNd_Rrad] for rate rule [O_pri_rad;C/H/NdNd_Orad] ! Euclidian distance = 1.0 ! family: Disproportionation OH(D)(9)+S(600)=H2O(35)+S(492) 1.210000e+13 0.000 0.000
1423. S(599) + C2H5(58) ⇔ S(492) + CC(14) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.4+6.4+6.4
Arrhenius(A=(2.41e+12,'cm^3/(mol*s)','*|/',5), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 58 used for C_rad/H2/Cs;O_Csrad Exact match found for rate rule [C_rad/H2/Cs;O_Csrad] Euclidian distance = 0 family: Disproportionation""")
H298 (kcal/mol) = -74.18
S298 (cal/mol*K) = -15.10
G298 (kcal/mol) = -69.68
! Template reaction: Disproportionation ! Flux pairs: C2H5(58), CC(14); S(599), S(492); ! From training reaction 58 used for C_rad/H2/Cs;O_Csrad ! Exact match found for rate rule [C_rad/H2/Cs;O_Csrad] ! Euclidian distance = 0 ! family: Disproportionation S(599)+C2H5(58)=S(492)+CC(14) 2.410000e+12 0.000 0.000
1424. S(600) + C2H5(58) ⇔ S(492) + CC(14) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.9+5.9+5.9+5.9
Arrhenius(A=(8.43e+11,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [C_rad/H2/Cs;C/H/NdNd_Rrad] for rate rule [C_rad/H2/Cs;C/H/NdNd_Orad] Euclidian distance = 1.0 family: Disproportionation""")
H298 (kcal/mol) = -78.94
S298 (cal/mol*K) = -13.40
G298 (kcal/mol) = -74.95
! Template reaction: Disproportionation ! Estimated using template [C_rad/H2/Cs;C/H/NdNd_Rrad] for rate rule [C_rad/H2/Cs;C/H/NdNd_Orad] ! Euclidian distance = 1.0 ! family: Disproportionation S(600)+C2H5(58)=S(492)+CC(14) 8.430000e+11 0.000 0.000
1425. HO2(7) + S(599) ⇔ OO(11) + S(492) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+7.1+7.1+7.1
Arrhenius(A=(1.21e+13,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 67 used for O_rad/NonDeO;O_Csrad Exact match found for rate rule [O_rad/NonDeO;O_Csrad] Euclidian distance = 0 family: Disproportionation""")
H298 (kcal/mol) = -58.21
S298 (cal/mol*K) = -9.39
G298 (kcal/mol) = -55.42
! Template reaction: Disproportionation ! Flux pairs: HO2(7), OO(11); S(599), S(492); ! From training reaction 67 used for O_rad/NonDeO;O_Csrad ! Exact match found for rate rule [O_rad/NonDeO;O_Csrad] ! Euclidian distance = 0 ! family: Disproportionation HO2(7)+S(599)=OO(11)+S(492) 1.210000e+13 0.000 0.000
1426. HO2(7) + S(600) ⇔ OO(11) + S(492) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+7.1+7.1+7.1
Arrhenius(A=(1.21e+07,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O_rad;C/H/NdNd_Rrad] for rate rule [O_rad/NonDeO;C/H/NdNd_Orad] Euclidian distance = 2.23606797749979 family: Disproportionation""")
H298 (kcal/mol) = -62.97
S298 (cal/mol*K) = -7.68
G298 (kcal/mol) = -60.68
! Template reaction: Disproportionation ! Estimated using template [O_rad;C/H/NdNd_Rrad] for rate rule [O_rad/NonDeO;C/H/NdNd_Orad] ! Euclidian distance = 2.23606797749979 ! family: Disproportionation HO2(7)+S(600)=OO(11)+S(492) 1.210000e+13 0.000 0.000
1427. CO(61) + S(599) ⇔ CHO(34) + S(492) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+7.0+7.0+7.0
Arrhenius(A=(1.04587e+07,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_1centerbirad;O_Csrad] for rate rule [CO_birad_triplet;O_Csrad] Euclidian distance = 1.0 family: Disproportionation""")
H298 (kcal/mol) = -122.27
S298 (cal/mol*K) = -12.11
G298 (kcal/mol) = -118.66
! Template reaction: Disproportionation ! Flux pairs: CO(61), S(492); S(599), CHO(34); ! Estimated using template [Y_1centerbirad;O_Csrad] for rate rule [CO_birad_triplet;O_Csrad] ! Euclidian distance = 1.0 ! family: Disproportionation CO(61)+S(599)=CHO(34)+S(492) 1.045868e+13 0.000 0.000
1428. CO(61) + S(600) ⇔ CHO(34) + S(492) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.1+5.1+5.1+5.1
Arrhenius(A=(216448,'m^3/(mol*s)'), n=-0.0860317, Ea=(-0.112459,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad_birad_trirad_quadrad;C/H/NdNd_Rrad] for rate rule [CO_birad_triplet;C/H/NdNd_Orad] Euclidian distance = 2.23606797749979 family: Disproportionation""")
H298 (kcal/mol) = -127.02
S298 (cal/mol*K) = -10.40
G298 (kcal/mol) = -123.92
! Template reaction: Disproportionation ! Estimated using template [Y_rad_birad_trirad_quadrad;C/H/NdNd_Rrad] for rate rule [CO_birad_triplet;C/H/NdNd_Orad] ! Euclidian distance = 2.23606797749979 ! family: Disproportionation CO(61)+S(600)=CHO(34)+S(492) 2.164477e+11 -0.086 -0.027
1429. CH2O(62) + C2HO2(597) ⇔ CHO(34) + S(492) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.1+6.0+6.0+5.9
Arrhenius(A=(763000,'m^3/(mol*s)'), n=0, Ea=(-2.3012,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C_rad/H/OneDe;XH_Rrad_birad] for rate rule [C_rad/H/OneDeO;XH_s_Rbirad] Euclidian distance = 2.23606797749979 family: Disproportionation""")
H298 (kcal/mol) = -74.56
S298 (cal/mol*K) = -4.70
G298 (kcal/mol) = -73.16
! Template reaction: Disproportionation ! Estimated using template [C_rad/H/OneDe;XH_Rrad_birad] for rate rule [C_rad/H/OneDeO;XH_s_Rbirad] ! Euclidian distance = 2.23606797749979 ! family: Disproportionation CH2O(62)+C2HO2(597)=CHO(34)+S(492) 7.630000e+11 0.000 -0.550
1430. CHO(34) + S(492) ⇔ CH2O(25) + C2HO2(597) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -11.7-2.2+1.1+2.8
Arrhenius(A=(1.08e+07,'cm^3/(mol*s)','*|/',3), n=1.9, Ea=(170.958,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [C_sec;CO_pri_rad] for rate rule [C/H2/OneDeO;CO_pri_rad] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: H_Abstraction""")
H298 (kcal/mol) = -3.22
S298 (cal/mol*K) = -1.32
G298 (kcal/mol) = -2.83
! Template reaction: H_Abstraction ! Flux pairs: CHO(34), CH2O(25); S(492), C2HO2(597); ! Estimated using template [C_sec;CO_pri_rad] for rate rule [C/H2/OneDeO;CO_pri_rad] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: H_Abstraction CHO(34)+S(492)=CH2O(25)+C2HO2(597) 1.080000e+07 1.900 40.860
1431. CHO(34) + S(492) ⇔ S(625) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.5+3.3+4.6+5.4
Arrhenius(A=(129.599,'m^3/(mol*s)'), n=1.49, Ea=(63.4922,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [R_R;CO_pri_rad] + [Od_CO-NdNd;YJ] for rate rule [Od_CO-NdNd;CO_pri_rad] Euclidian distance = 3.0 family: R_Addition_MultipleBond""")
H298 (kcal/mol) = -20.77
S298 (cal/mol*K) = -32.74
G298 (kcal/mol) = -11.02
! Template reaction: R_Addition_MultipleBond ! Flux pairs: CHO(34), S(625); S(492), S(625); ! Estimated using average of templates [R_R;CO_pri_rad] + [Od_CO-NdNd;YJ] for rate rule [Od_CO-NdNd;CO_pri_rad] ! Euclidian distance = 3.0 ! family: R_Addition_MultipleBond CHO(34)+S(492)=S(625) 1.295994e+08 1.490 15.175
1432. CHO(34) + S(492) ⇔ S(626) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -4.1+0.8+2.4+3.3
Arrhenius(A=(5.2e+11,'cm^3/(mol*s)'), n=0, Ea=(93.9308,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [CO_O;CO_pri_rad] for rate rule [CO-NdNd_O;CO_pri_rad] Euclidian distance = 1.0 family: R_Addition_MultipleBond""")
H298 (kcal/mol) = -6.16
S298 (cal/mol*K) = -37.66
G298 (kcal/mol) = 5.06
! Template reaction: R_Addition_MultipleBond ! Flux pairs: CHO(34), S(626); S(492), S(626); ! Estimated using template [CO_O;CO_pri_rad] for rate rule [CO-NdNd_O;CO_pri_rad] ! Euclidian distance = 1.0 ! family: R_Addition_MultipleBond CHO(34)+S(492)=S(626) 5.200000e+11 0.000 22.450
1433. S(627) ⇔ CHO3(63) + S(492) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -87.44
S298 (cal/mol*K) = 27.51
G298 (kcal/mol) = -95.64
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(627), S(492); S(627), CHO3(63); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(627)=CHO3(63)+S(492) 5.000000e+12 0.000 0.000
1434. S(628) ⇔ CHO3(63) + S(492) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -92.81
S298 (cal/mol*K) = 21.18
G298 (kcal/mol) = -99.13
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(628), S(492); S(628), CHO3(63); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(628)=CHO3(63)+S(492) 5.000000e+12 0.000 0.000
1435. S(629) ⇔ CHO3(63) + S(492) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -91.06
S298 (cal/mol*K) = 25.99
G298 (kcal/mol) = -98.81
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(629), S(492); S(629), CHO3(63); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(629)=CHO3(63)+S(492) 5.000000e+12 0.000 0.000
1436. S(630) ⇔ CHO3(63) + S(492) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -141.56
S298 (cal/mol*K) = 24.90
G298 (kcal/mol) = -148.98
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(630), S(492); S(630), CHO3(63); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(630)=CHO3(63)+S(492) 5.000000e+12 0.000 0.000
1437. CHO3(63) + S(492) ⇔ S(631) 2+2_cycloaddition_CO
T/[K] 500100015002000
log10(k/[mole,m,s]) -31.1-13.2-7.0-3.8
Arrhenius(A=(2.319e-07,'m^3/(mol*s)'), n=3.416, Ea=(322.616,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [CO;mb_CO] for rate rule [CO_HNd;mb_CO_Nd2] Euclidian distance = 1.4142135623730951 family: 2+2_cycloaddition_CO""")
H298 (kcal/mol) = 75.69
S298 (cal/mol*K) = -42.19
G298 (kcal/mol) = 88.26
! Template reaction: 2+2_cycloaddition_CO ! Flux pairs: S(492), S(631); CHO3(63), S(631); ! Estimated using template [CO;mb_CO] for rate rule [CO_HNd;mb_CO_Nd2] ! Euclidian distance = 1.4142135623730951 ! family: 2+2_cycloaddition_CO CHO3(63)+S(492)=S(631) 2.319000e-01 3.416 77.107
1438. CHO3(63) + S(492) ⇔ S(632) 2+2_cycloaddition_CO
T/[K] 500100015002000
log10(k/[mole,m,s]) -31.1-13.2-7.0-3.8
Arrhenius(A=(2.319e-07,'m^3/(mol*s)'), n=3.416, Ea=(322.616,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [CO;doublebond] for rate rule [CO_HNd;mb_OC_Nd2] Euclidian distance = 2.23606797749979 family: 2+2_cycloaddition_CO""")
H298 (kcal/mol) = 31.67
S298 (cal/mol*K) = -35.24
G298 (kcal/mol) = 42.17
! Template reaction: 2+2_cycloaddition_CO ! Flux pairs: S(492), S(632); CHO3(63), S(632); ! Estimated using template [CO;doublebond] for rate rule [CO_HNd;mb_OC_Nd2] ! Euclidian distance = 2.23606797749979 ! family: 2+2_cycloaddition_CO CHO3(63)+S(492)=S(632) 2.319000e-01 3.416 77.107
1439. S(633) ⇔ CHO3(63) + S(492) Cyclic_Ether_Formation
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.5+9.0+10.5+11.2
Arrhenius(A=(3.57916e+14,'s^-1'), n=-0.33125, Ea=(87.6317,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [R2OO_S;Y_rad_intra;OOR] Euclidian distance = 0 family: Cyclic_Ether_Formation""")
H298 (kcal/mol) = -12.81
S298 (cal/mol*K) = 26.28
G298 (kcal/mol) = -20.64
! Template reaction: Cyclic_Ether_Formation ! Flux pairs: S(633), CHO3(63); S(633), S(492); ! Estimated using an average for rate rule [R2OO_S;Y_rad_intra;OOR] ! Euclidian distance = 0 ! family: Cyclic_Ether_Formation S(633)=CHO3(63)+S(492) 3.579162e+14 -0.331 20.944
1440. S(634) ⇔ CHO3(63) + S(492) Cyclic_Ether_Formation
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.8+8.9+10.6+11.4
Arrhenius(A=(6.92e+15,'s^-1'), n=-0.53, Ea=(101.839,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""From training reaction 29 used for R2OO_SCO;C_pri_rad_intra;OOR Exact match found for rate rule [R2OO_SCO;C_pri_rad_intra;OOR] Euclidian distance = 0 family: Cyclic_Ether_Formation""")
H298 (kcal/mol) = 20.32
S298 (cal/mol*K) = 26.89
G298 (kcal/mol) = 12.31
! Template reaction: Cyclic_Ether_Formation ! Flux pairs: S(634), CHO3(63); S(634), S(492); ! From training reaction 29 used for R2OO_SCO;C_pri_rad_intra;OOR ! Exact match found for rate rule [R2OO_SCO;C_pri_rad_intra;OOR] ! Euclidian distance = 0 ! family: Cyclic_Ether_Formation S(634)=CHO3(63)+S(492) 6.920000e+15 -0.530 24.340
1441. CO3t2(74) + S(599) ⇔ CHO3(63) + S(492) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.3+8.3+8.3+8.3
Arrhenius(A=(1.81e+14,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [CO_rad;O_Csrad] for rate rule [CO_rad/NonDe;O_Csrad] Euclidian distance = 2.0 family: Disproportionation""")
H298 (kcal/mol) = -97.80
S298 (cal/mol*K) = -10.56
G298 (kcal/mol) = -94.65
! Template reaction: Disproportionation ! Flux pairs: CO3t2(74), S(492); S(599), CHO3(63); ! Estimated using template [CO_rad;O_Csrad] for rate rule [CO_rad/NonDe;O_Csrad] ! Euclidian distance = 2.0 ! family: Disproportionation CO3t2(74)+S(599)=CHO3(63)+S(492) 1.810000e+14 0.000 0.000
1442. CO3t2(74) + S(600) ⇔ CHO3(63) + S(492) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.3+6.2+6.2+6.2
Arrhenius(A=(3.12683e+06,'m^3/(mol*s)'), n=-0.0980952, Ea=(-0.337377,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;C/H/NdNd_Rrad] for rate rule [CO_rad/NonDe;C/H/NdNd_Orad] Euclidian distance = 3.1622776601683795 family: Disproportionation""")
H298 (kcal/mol) = -102.56
S298 (cal/mol*K) = -8.86
G298 (kcal/mol) = -99.92
! Template reaction: Disproportionation ! Estimated using template [Y_rad;C/H/NdNd_Rrad] for rate rule [CO_rad/NonDe;C/H/NdNd_Orad] ! Euclidian distance = 3.1622776601683795 ! family: Disproportionation CO3t2(74)+S(600)=CHO3(63)+S(492) 3.126831e+12 -0.098 -0.081
1443. CH2O3(76) + C2HO2(597) ⇔ CHO3(63) + S(492) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.4+6.4+6.4
Arrhenius(A=(2.35e+12,'cm^3/(mol*s)','*|/',5), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [C_sec_rad;O_Csrad] for rate rule [C_rad/H/OneDeO;O_Csrad] Euclidian distance = 2.0 family: Disproportionation""")
H298 (kcal/mol) = -81.33
S298 (cal/mol*K) = -7.67
G298 (kcal/mol) = -79.04
! Template reaction: Disproportionation ! Estimated using template [C_sec_rad;O_Csrad] for rate rule [C_rad/H/OneDeO;O_Csrad] ! Euclidian distance = 2.0 ! family: Disproportionation CH2O3(76)+C2HO2(597)=CHO3(63)+S(492) 2.350000e+12 0.000 0.000
1444. CH2O3(39) + C2HO2(597) ⇔ CHO3(63) + S(492) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.3+6.3+6.2
Arrhenius(A=(1.526e+06,'m^3/(mol*s)'), n=0, Ea=(-2.3012,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C_rad/H/OneDe;C/H2/Nd_Rrad] for rate rule [C_rad/H/OneDeO;C/H2/Nd_Orad] Euclidian distance = 1.4142135623730951 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -89.93
S298 (cal/mol*K) = -4.25
G298 (kcal/mol) = -88.67
! Template reaction: Disproportionation ! Estimated using template [C_rad/H/OneDe;C/H2/Nd_Rrad] for rate rule [C_rad/H/OneDeO;C/H2/Nd_Orad] ! Euclidian distance = 1.4142135623730951 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation CH2O3(39)+C2HO2(597)=CHO3(63)+S(492) 1.526000e+12 0.000 -0.550
1445. CHO3(63) + S(492) ⇔ CH2O3(65) + C2HO2(597) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.3+3.4+4.7+5.5
Arrhenius(A=(0.01482,'cm^3/(mol*s)','*|/',3), n=4.313, Ea=(33.5389,'kJ/mol'), T0=(1,'K'), Tmin=(600,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C/H2/OneDe;OOC] for rate rule [C/H2/OneDeO;OOC] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: H_Abstraction""")
H298 (kcal/mol) = -13.10
S298 (cal/mol*K) = -0.17
G298 (kcal/mol) = -13.05
! Template reaction: H_Abstraction ! Flux pairs: CHO3(63), CH2O3(65); S(492), C2HO2(597); ! Estimated using template [C/H2/OneDe;OOC] for rate rule [C/H2/OneDeO;OOC] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: H_Abstraction CHO3(63)+S(492)=CH2O3(65)+C2HO2(597) 1.482000e-02 4.313 8.016
1446. CHO3(63) + S(492) ⇔ S(635) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -13.3-3.9-0.6+1.2
Arrhenius(A=(3.59907e-05,'m^3/(mol*s)'), n=2.99445, Ea=(162.049,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R_R;OJ-O2s] for rate rule [Od_CO-NdNd;OJ-O2s] Euclidian distance = 3.0 family: R_Addition_MultipleBond Ea raised from 159.8 to 162.0 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 38.19
S298 (cal/mol*K) = -29.76
G298 (kcal/mol) = 47.06
! Template reaction: R_Addition_MultipleBond ! Flux pairs: CHO3(63), S(635); S(492), S(635); ! Estimated using template [R_R;OJ-O2s] for rate rule [Od_CO-NdNd;OJ-O2s] ! Euclidian distance = 3.0 ! family: R_Addition_MultipleBond ! Ea raised from 159.8 to 162.0 kJ/mol to match endothermicity of reaction. CHO3(63)+S(492)=S(635) 3.599070e+01 2.994 38.731
1447. CHO3(63) + S(492) ⇔ S(636) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -7.9-1.9+0.4+1.7
Arrhenius(A=(0.04245,'cm^3/(mol*s)'), n=3.486, Ea=(94.7258,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1600,'K'), comment="""Estimated using an average for rate rule [CO-NdNd_O;OJ-O2s] Euclidian distance = 0 family: R_Addition_MultipleBond""")
H298 (kcal/mol) = -8.38
S298 (cal/mol*K) = -32.40
G298 (kcal/mol) = 1.27
! Template reaction: R_Addition_MultipleBond ! Flux pairs: CHO3(63), S(636); S(492), S(636); ! Estimated using an average for rate rule [CO-NdNd_O;OJ-O2s] ! Euclidian distance = 0 ! family: R_Addition_MultipleBond CHO3(63)+S(492)=S(636) 4.245000e-02 3.486 22.640
1448. S(637) ⇔ CHO3(63) + S(492) Retroene
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.8+11.4+11.5+11.5
Arrhenius(A=(6.59828e+17,'s^-1'), n=-1.73308, Ea=(22.4869,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.16692063000437535, var=8.814681701569807, Tref=1000.0, N=65, correlation='Root',), comment="""BM rule fitted to 2 training reactions at node Root Total Standard Deviation in ln(k): 6.371362717619001 Exact match found for rate rule [Root] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Retroene""")
H298 (kcal/mol) = -123.27
S298 (cal/mol*K) = 30.04
G298 (kcal/mol) = -132.22
! Template reaction: Retroene ! Flux pairs: S(637), CHO3(63); S(637), S(492); ! BM rule fitted to 2 training reactions at node Root ! Total Standard Deviation in ln(k): 6.371362717619001 ! Exact match found for rate rule [Root] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Retroene S(637)=CHO3(63)+S(492) 6.598280e+17 -1.733 5.375
1449. S(638) ⇔ CHO3(63) + S(492) Retroene
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.3+7.6+8.8+9.4
Arrhenius(A=(3.29914e+17,'s^-1'), n=-1.73308, Ea=(91.1444,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.16692063000437535, var=8.814681701569807, Tref=1000.0, N=65, correlation='Root',), comment="""BM rule fitted to 2 training reactions at node Root Total Standard Deviation in ln(k): 6.371362717619001 Exact match found for rate rule [Root] Euclidian distance = 0 family: Retroene""")
H298 (kcal/mol) = -52.83
S298 (cal/mol*K) = 29.20
G298 (kcal/mol) = -61.53
! Template reaction: Retroene ! Flux pairs: S(638), CHO3(63); S(638), S(492); ! BM rule fitted to 2 training reactions at node Root ! Total Standard Deviation in ln(k): 6.371362717619001 ! Exact match found for rate rule [Root] ! Euclidian distance = 0 ! family: Retroene S(638)=CHO3(63)+S(492) 3.299140e+17 -1.733 21.784
1450. CO2(114) + C3H5(249) ⇔ S(639) 1,3_Insertion_CO2
T/[K] 500100015002000
log10(k/[mole,m,s]) -27.8-10.2-4.2-1.1
Arrhenius(A=(0.0654,'m^3/(mol*s)'), n=2.56, Ea=(320.494,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [CO2;C_pri] for rate rule [CO2_Od;C_pri/De] Euclidian distance = 1.4142135623730951 Multiplied by reaction path degeneracy 6.0 family: 1,3_Insertion_CO2""")
H298 (kcal/mol) = 22.44
S298 (cal/mol*K) = -28.94
G298 (kcal/mol) = 31.07
! Template reaction: 1,3_Insertion_CO2 ! Flux pairs: C3H5(249), S(639); CO2(114), S(639); ! Estimated using template [CO2;C_pri] for rate rule [CO2_Od;C_pri/De] ! Euclidian distance = 1.4142135623730951 ! Multiplied by reaction path degeneracy 6.0 ! family: 1,3_Insertion_CO2 CO2(114)+C3H5(249)=S(639) 6.540000e+04 2.560 76.600
1451. CO2(114) + C3H5(249) ⇔ S(640) 1,3_Insertion_CO2
T/[K] 500100015002000
log10(k/[mole,m,s]) -37.0-15.1-7.6-3.7
Arrhenius(A=(0.0386668,'m^3/(mol*s)'), n=2.49917, Ea=(405.325,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [CO2;R_H] + [CO2_Od;RR'] for rate rule [CO2_Od;R_H] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: 1,3_Insertion_CO2""")
H298 (kcal/mol) = 13.82
S298 (cal/mol*K) = -32.54
G298 (kcal/mol) = 23.52
! Template reaction: 1,3_Insertion_CO2 ! Flux pairs: C3H5(249), S(640); CO2(114), S(640); ! Estimated using average of templates [CO2;R_H] + [CO2_Od;RR'] for rate rule [CO2_Od;R_H] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: 1,3_Insertion_CO2 CO2(114)+C3H5(249)=S(640) 3.866680e+04 2.499 96.875
1452. CO2(114) + C3H5(249) ⇔ S(641) 1,3_Insertion_CO2
T/[K] 500100015002000
log10(k/[mole,m,s]) -47.0-20.2-11.1-6.4
Arrhenius(A=(146,'cm^3/(mol*s)'), n=3.13, Ea=(493.712,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [CO2_Od;R_R'] for rate rule [CO2_Od;Cs_Cd] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: 1,3_Insertion_CO2""")
H298 (kcal/mol) = 37.58
S298 (cal/mol*K) = -25.37
G298 (kcal/mol) = 45.14
! Template reaction: 1,3_Insertion_CO2 ! Flux pairs: C3H5(249), S(641); CO2(114), S(641); ! Estimated using template [CO2_Od;R_R'] for rate rule [CO2_Od;Cs_Cd] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: 1,3_Insertion_CO2 CO2(114)+C3H5(249)=S(641) 1.460000e+02 3.130 118.000
1453. CO2(114) + C3H5(249) ⇔ S(642) 1,3_Insertion_CO2
T/[K] 500100015002000
log10(k/[mole,m,s]) -27.8-10.2-4.2-1.1
Arrhenius(A=(65400,'cm^3/(mol*s)'), n=2.56, Ea=(320.494,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [CO2_Cdd;C_pri] for rate rule [CO2_Cdd;C_pri/De] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 6.0 family: 1,3_Insertion_CO2""")
H298 (kcal/mol) = 7.91
S298 (cal/mol*K) = -32.65
G298 (kcal/mol) = 17.64
! Template reaction: 1,3_Insertion_CO2 ! Flux pairs: C3H5(249), S(642); CO2(114), S(642); ! Estimated using template [CO2_Cdd;C_pri] for rate rule [CO2_Cdd;C_pri/De] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 6.0 ! family: 1,3_Insertion_CO2 CO2(114)+C3H5(249)=S(642) 6.540000e+04 2.560 76.600
1454. CO2(114) + C3H5(249) ⇔ S(643) 1,3_Insertion_CO2
T/[K] 500100015002000
log10(k/[mole,m,s]) -27.1-9.9-4.1-1.1
Arrhenius(A=(10.2406,'m^3/(mol*s)'), n=1.86833, Ea=(316.938,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [CO2_Cdd;R_H] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: 1,3_Insertion_CO2""")
H298 (kcal/mol) = 23.20
S298 (cal/mol*K) = -26.57
G298 (kcal/mol) = 31.12
! Template reaction: 1,3_Insertion_CO2 ! Flux pairs: C3H5(249), S(643); CO2(114), S(643); ! Estimated using an average for rate rule [CO2_Cdd;R_H] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: 1,3_Insertion_CO2 CO2(114)+C3H5(249)=S(643) 1.024056e+07 1.868 75.750
1455. CO2(114) + C3H5(249) ⇔ S(644) 1,3_Insertion_CO2
T/[K] 500100015002000
log10(k/[mole,m,s]) -47.0-20.2-11.1-6.4
Arrhenius(A=(0.000146,'m^3/(mol*s)'), n=3.13, Ea=(493.712,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [CO2;R_R'] for rate rule [CO2_Cdd;Cs_Cd] Euclidian distance = 1.4142135623730951 Multiplied by reaction path degeneracy 2.0 family: 1,3_Insertion_CO2""")
H298 (kcal/mol) = 10.33
S298 (cal/mol*K) = -33.29
G298 (kcal/mol) = 20.25
! Template reaction: 1,3_Insertion_CO2 ! Flux pairs: C3H5(249), S(644); CO2(114), S(644); ! Estimated using template [CO2;R_R'] for rate rule [CO2_Cdd;Cs_Cd] ! Euclidian distance = 1.4142135623730951 ! Multiplied by reaction path degeneracy 2.0 ! family: 1,3_Insertion_CO2 CO2(114)+C3H5(249)=S(644) 1.460000e+02 3.130 118.000
1456. CHO2(133) + C3H4(268) ⇔ CO2(114) + C3H5(249) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+6.9+7.0+7.1
Arrhenius(A=(163881,'m^3/(mol*s)'), n=0.5625, Ea=(-0.56484,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_1centerbirad;O_Rrad] for rate rule [Y_1centerbirad;O_COrad] Euclidian distance = 1.0 family: Disproportionation""")
H298 (kcal/mol) = -126.92
S298 (cal/mol*K) = -9.70
G298 (kcal/mol) = -124.03
! Template reaction: Disproportionation ! Flux pairs: C3H4(268), C3H5(249); CHO2(133), CO2(114); ! Estimated using template [Y_1centerbirad;O_Rrad] for rate rule [Y_1centerbirad;O_COrad] ! Euclidian distance = 1.0 ! family: Disproportionation CHO2(133)+C3H4(268)=CO2(114)+C3H5(249) 1.638813e+11 0.562 -0.135
1457. CHO2(133) + C3H4(270) ⇔ CO2(114) + C3H5(249) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.3+7.3+7.3+7.3
Arrhenius(A=(1.81e+13,'cm^3/(mol*s)','*|/',2.5), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [C_rad/H2/Cd;O_Rrad] for rate rule [C_rad/H2/Cd;O_COrad] Euclidian distance = 1.0 family: Disproportionation""")
H298 (kcal/mol) = -82.09
S298 (cal/mol*K) = -10.09
G298 (kcal/mol) = -79.08
! Template reaction: Disproportionation ! Estimated using template [C_rad/H2/Cd;O_Rrad] for rate rule [C_rad/H2/Cd;O_COrad] ! Euclidian distance = 1.0 ! family: Disproportionation CHO2(133)+C3H4(270)=CO2(114)+C3H5(249) 1.810000e+13 0.000 0.000
1458. CHO2(133) + C3H4(271) ⇔ CO2(114) + C3H5(249) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.7+7.0+7.1+7.2
Arrhenius(A=(21579.2,'m^3/(mol*s)'), n=0.872005, Ea=(-0.430616,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;O_Rrad] for rate rule [Y_rad;O_COrad] Euclidian distance = 1.0 family: Disproportionation""")
H298 (kcal/mol) = -109.49
S298 (cal/mol*K) = -11.11
G298 (kcal/mol) = -106.18
! Template reaction: Disproportionation ! Estimated using template [Y_rad;O_Rrad] for rate rule [Y_rad;O_COrad] ! Euclidian distance = 1.0 ! family: Disproportionation CHO2(133)+C3H4(271)=CO2(114)+C3H5(249) 2.157921e+10 0.872 -0.103
1459. CHO2(70) + C3H4(268) ⇔ CO2(114) + C3H5(249) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+6.9+7.0+7.1
Arrhenius(A=(69256.1,'m^3/(mol*s)'), n=0.677083, Ea=(-0.978591,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_1centerbirad;XH_s_Rrad] for rate rule [Y_1centerbirad;COpri_Orad] Euclidian distance = 2.0 family: Disproportionation""")
H298 (kcal/mol) = -130.17
S298 (cal/mol*K) = -8.33
G298 (kcal/mol) = -127.69
! Template reaction: Disproportionation ! Estimated using template [Y_1centerbirad;XH_s_Rrad] for rate rule [Y_1centerbirad;COpri_Orad] ! Euclidian distance = 2.0 ! family: Disproportionation CHO2(70)+C3H4(268)=CO2(114)+C3H5(249) 6.925605e+10 0.677 -0.234
1460. CHO2(70) + C3H4(270) ⇔ CO2(114) + C3H5(249) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.6+5.9+5.9+6.0
Arrhenius(A=(2.08783e+06,'m^3/(mol*s)'), n=-0.07, Ea=(4.69445,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C_rad/H2/Cd;XH_s_Rrad] for rate rule [C_rad/H2/Cd;COpri_Orad] Euclidian distance = 2.0 family: Disproportionation""")
H298 (kcal/mol) = -85.34
S298 (cal/mol*K) = -8.72
G298 (kcal/mol) = -82.74
! Template reaction: Disproportionation ! Estimated using template [C_rad/H2/Cd;XH_s_Rrad] for rate rule [C_rad/H2/Cd;COpri_Orad] ! Euclidian distance = 2.0 ! family: Disproportionation CHO2(70)+C3H4(270)=CO2(114)+C3H5(249) 2.087826e+12 -0.070 1.122
1461. CHO2(70) + C3H4(271) ⇔ CO2(114) + C3H5(249) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.2+6.4+6.6+6.7
Arrhenius(A=(66100.3,'m^3/(mol*s)'), n=0.573402, Ea=(1.80715,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;XH_s_Rrad] for rate rule [Y_rad;COpri_Orad] Euclidian distance = 2.0 family: Disproportionation""")
H298 (kcal/mol) = -112.74
S298 (cal/mol*K) = -9.74
G298 (kcal/mol) = -109.84
! Template reaction: Disproportionation ! Estimated using template [Y_rad;XH_s_Rrad] for rate rule [Y_rad;COpri_Orad] ! Euclidian distance = 2.0 ! family: Disproportionation CHO2(70)+C3H4(271)=CO2(114)+C3H5(249) 6.610032e+10 0.573 0.432
1462. CO2(114) + C3H5(249) ⇔ S(645) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.8+5.3+5.9+6.3
Arrhenius(A=(1.77831,'m^3/(mol*s)'), n=1.94798, Ea=(16.0907,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R_R;CdsJ-H] for rate rule [Od_Cdd-O2d;CdsJ-H] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond Ea raised from 13.6 to 16.1 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 3.19
S298 (cal/mol*K) = -36.08
G298 (kcal/mol) = 13.94
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C3H5(249), S(645); CO2(114), S(645); ! Estimated using template [R_R;CdsJ-H] for rate rule [Od_Cdd-O2d;CdsJ-H] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 2.0 ! family: R_Addition_MultipleBond ! Ea raised from 13.6 to 16.1 kJ/mol to match endothermicity of reaction. CO2(114)+C3H5(249)=S(645) 1.778312e+06 1.948 3.846
1463. CO2(114) + C3H5(249) ⇔ S(646) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -4.3+0.9+2.8+3.8
Arrhenius(A=(0.0131003,'m^3/(mol*s)'), n=2.40999, Ea=(85.7021,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cd_R;CdsJ-H] for rate rule [CO2;CdsJ-H] Euclidian distance = 2.0 family: R_Addition_MultipleBond Ea raised from 81.8 to 85.7 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 19.56
S298 (cal/mol*K) = -27.81
G298 (kcal/mol) = 27.85
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C3H5(249), S(646); CO2(114), S(646); ! Estimated using template [Cd_R;CdsJ-H] for rate rule [CO2;CdsJ-H] ! Euclidian distance = 2.0 ! family: R_Addition_MultipleBond ! Ea raised from 81.8 to 85.7 kJ/mol to match endothermicity of reaction. CO2(114)+C3H5(249)=S(646) 1.310028e+04 2.410 20.483
1464. CO2(114) + S(492) ⇔ S(647) 1,3_Insertion_CO2
T/[K] 500100015002000
log10(k/[mole,m,s]) -28.3-10.8-4.8-1.8
Arrhenius(A=(0.424,'m^3/(mol*s)'), n=2.13, Ea=(322.168,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [CO2;C_sec] for rate rule [CO2_Od;C/H2/OneDeO] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 4.0 family: 1,3_Insertion_CO2""")
H298 (kcal/mol) = 7.73
S298 (cal/mol*K) = -30.12
G298 (kcal/mol) = 16.71
! Template reaction: 1,3_Insertion_CO2 ! Flux pairs: S(492), S(647); CO2(114), S(647); ! Estimated using template [CO2;C_sec] for rate rule [CO2_Od;C/H2/OneDeO] ! Euclidian distance = 2.23606797749979 ! Multiplied by reaction path degeneracy 4.0 ! family: 1,3_Insertion_CO2 CO2(114)+S(492)=S(647) 4.240000e+05 2.130 77.000
1465. CO2(114) + S(492) ⇔ S(648) 1,3_Insertion_CO2
T/[K] 500100015002000
log10(k/[mole,m,s]) -28.3-10.8-4.8-1.8
Arrhenius(A=(424000,'cm^3/(mol*s)'), n=2.13, Ea=(322.168,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [CO2_Cdd;C_sec] for rate rule [CO2_Cdd;C/H2/OneDeO] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 4.0 family: 1,3_Insertion_CO2""")
H298 (kcal/mol) = 0.24
S298 (cal/mol*K) = -30.71
G298 (kcal/mol) = 9.39
! Template reaction: 1,3_Insertion_CO2 ! Flux pairs: S(492), S(648); CO2(114), S(648); ! Estimated using template [CO2_Cdd;C_sec] for rate rule [CO2_Cdd;C/H2/OneDeO] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 4.0 ! family: 1,3_Insertion_CO2 CO2(114)+S(492)=S(648) 4.240000e+05 2.130 77.000
1466. S(649) ⇔ CO2(114) + S(492) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -88.99
S298 (cal/mol*K) = 29.95
G298 (kcal/mol) = -97.92
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(649), S(492); S(649), CO2(114); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(649)=CO2(114)+S(492) 5.000000e+12 0.000 0.000
1467. S(650) ⇔ CO2(114) + S(492) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -85.61
S298 (cal/mol*K) = 24.38
G298 (kcal/mol) = -92.87
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(650), S(492); S(650), CO2(114); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(650)=CO2(114)+S(492) 5.000000e+12 0.000 0.000
1468. S(651) ⇔ CO2(114) + S(492) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -93.08
S298 (cal/mol*K) = 24.42
G298 (kcal/mol) = -100.36
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(651), S(492); S(651), CO2(114); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(651)=CO2(114)+S(492) 5.000000e+12 0.000 0.000
1469. S(652) ⇔ CO2(114) + S(492) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -126.61
S298 (cal/mol*K) = 24.46
G298 (kcal/mol) = -133.90
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(652), S(492); S(652), CO2(114); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(652)=CO2(114)+S(492) 5.000000e+12 0.000 0.000
1470. CHO2(133) + C2HO2(597) ⇔ CO2(114) + S(492) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.2+6.2+6.2+6.2
Arrhenius(A=(1.33905e+06,'m^3/(mol*s)'), n=0, Ea=(-1.1506,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [C_sec_rad;O_Rrad] + [C_rad/H/OneDe;XH_s_Rrad] for rate rule [C_rad/H/OneDeO;O_COrad] Euclidian distance = 2.23606797749979 family: Disproportionation""")
H298 (kcal/mol) = -85.72
S298 (cal/mol*K) = -9.34
G298 (kcal/mol) = -82.93
! Template reaction: Disproportionation ! Flux pairs: C2HO2(597), S(492); CHO2(133), CO2(114); ! Estimated using average of templates [C_sec_rad;O_Rrad] + [C_rad/H/OneDe;XH_s_Rrad] for rate rule [C_rad/H/OneDeO;O_COrad] ! Euclidian distance = 2.23606797749979 ! family: Disproportionation CHO2(133)+C2HO2(597)=CO2(114)+S(492) 1.339048e+12 0.000 -0.275
1471. CHO2(70) + C2HO2(597) ⇔ CO2(114) + S(492) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.1+6.0+6.0+5.9
Arrhenius(A=(763000,'m^3/(mol*s)'), n=0, Ea=(-2.3012,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C_rad/H/OneDe;XH_s_Rrad] for rate rule [C_rad/H/OneDeO;COpri_Orad] Euclidian distance = 2.23606797749979 family: Disproportionation""")
H298 (kcal/mol) = -88.97
S298 (cal/mol*K) = -7.98
G298 (kcal/mol) = -86.59
! Template reaction: Disproportionation ! Estimated using template [C_rad/H/OneDe;XH_s_Rrad] for rate rule [C_rad/H/OneDeO;COpri_Orad] ! Euclidian distance = 2.23606797749979 ! family: Disproportionation CHO2(70)+C2HO2(597)=CO2(114)+S(492) 7.630000e+11 0.000 -0.550
1472. S(653) ⇔ CO2(114) + S(492) Retroene
T/[K] 500100015002000
log10(k/[mole,m,s]) +9.3+10.6+10.8+10.9
Arrhenius(A=(3.29914e+17,'s^-1'), n=-1.73308, Ea=(33.7253,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.16692063000437535, var=8.814681701569807, Tref=1000.0, N=65, correlation='Root',), comment="""BM rule fitted to 2 training reactions at node Root Total Standard Deviation in ln(k): 6.371362717619001 Exact match found for rate rule [Root] Euclidian distance = 0 family: Retroene""")
H298 (kcal/mol) = -106.70
S298 (cal/mol*K) = 24.97
G298 (kcal/mol) = -114.14
! Template reaction: Retroene ! Flux pairs: S(653), CO2(114); S(653), S(492); ! BM rule fitted to 2 training reactions at node Root ! Total Standard Deviation in ln(k): 6.371362717619001 ! Exact match found for rate rule [Root] ! Euclidian distance = 0 ! family: Retroene S(653)=CO2(114)+S(492) 3.299140e+17 -1.733 8.061
1473. S(654) ⇔ CO2(114) + S(492) Retroene
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.6+7.2+8.6+9.2
Arrhenius(A=(3.29914e+17,'s^-1'), n=-1.73308, Ea=(97.849,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.16692063000437535, var=8.814681701569807, Tref=1000.0, N=65, correlation='Root',), comment="""BM rule fitted to 2 training reactions at node Root Total Standard Deviation in ln(k): 6.371362717619001 Exact match found for rate rule [Root] Euclidian distance = 0 family: Retroene""")
H298 (kcal/mol) = -48.11
S298 (cal/mol*K) = 29.29
G298 (kcal/mol) = -56.84
! Template reaction: Retroene ! Flux pairs: S(654), CO2(114); S(654), S(492); ! BM rule fitted to 2 training reactions at node Root ! Total Standard Deviation in ln(k): 6.371362717619001 ! Exact match found for rate rule [Root] ! Euclidian distance = 0 ! family: Retroene S(654)=CO2(114)+S(492) 3.299140e+17 -1.733 23.386
1474. S(599) + C2H4(165) ⇔ S(492) + C2H5(58) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+7.0+7.0+7.0
Arrhenius(A=(1.04587e+07,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Y_1centerbirad;O_Csrad] Euclidian distance = 0 family: Disproportionation""")
H298 (kcal/mol) = -83.28
S298 (cal/mol*K) = -9.07
G298 (kcal/mol) = -80.58
! Template reaction: Disproportionation ! Flux pairs: C2H4(165), C2H5(58); S(599), S(492); ! Estimated using an average for rate rule [Y_1centerbirad;O_Csrad] ! Euclidian distance = 0 ! family: Disproportionation S(599)+C2H4(165)=S(492)+C2H5(58) 1.045868e+13 0.000 0.000
1475. S(600) + C2H4(165) ⇔ S(492) + C2H5(58) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.1+5.1+5.1+5.1
Arrhenius(A=(216448,'m^3/(mol*s)'), n=-0.0860317, Ea=(-0.112459,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad_birad_trirad_quadrad;C/H/NdNd_Rrad] for rate rule [Y_1centerbirad;C/H/NdNd_Orad] Euclidian distance = 1.4142135623730951 family: Disproportionation""")
H298 (kcal/mol) = -88.04
S298 (cal/mol*K) = -7.37
G298 (kcal/mol) = -85.84
! Template reaction: Disproportionation ! Estimated using template [Y_rad_birad_trirad_quadrad;C/H/NdNd_Rrad] for rate rule [Y_1centerbirad;C/H/NdNd_Orad] ! Euclidian distance = 1.4142135623730951 ! family: Disproportionation S(600)+C2H4(165)=S(492)+C2H5(58) 2.164477e+11 -0.086 -0.027
1476. S(599) + C2H4(167) ⇔ S(492) + C2H5(58) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.2+8.2+8.2+8.2
Arrhenius(A=(1.698e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), comment="""From training reaction 57 used for Y_rad;O_Csrad Exact match found for rate rule [Y_rad;O_Csrad] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -74.18
S298 (cal/mol*K) = -12.34
G298 (kcal/mol) = -70.51
! Template reaction: Disproportionation ! From training reaction 57 used for Y_rad;O_Csrad ! Exact match found for rate rule [Y_rad;O_Csrad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation S(599)+C2H4(167)=S(492)+C2H5(58) 1.698000e+14 0.000 0.000
1477. S(600) + C2H4(167) ⇔ S(492) + C2H5(58) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.6+6.5+6.5+6.5
Arrhenius(A=(6.25366e+06,'m^3/(mol*s)'), n=-0.0980952, Ea=(-0.337377,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;C/H/NdNd_Rrad] for rate rule [Y_rad;C/H/NdNd_Orad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -78.94
S298 (cal/mol*K) = -10.64
G298 (kcal/mol) = -75.77
! Template reaction: Disproportionation ! Estimated using template [Y_rad;C/H/NdNd_Rrad] for rate rule [Y_rad;C/H/NdNd_Orad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation S(600)+C2H4(167)=S(492)+C2H5(58) 6.253661e+12 -0.098 -0.081
1478. S(492) + C2H5(58) ⇔ C2HO2(597) + CC(14) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.5+3.4+4.4+5.1
Arrhenius(A=(1.16129e-09,'m^3/(mol*s)'), n=4.34, Ea=(12.6357,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C/H2/OneDe;C_rad/H2/Cs\H3] for rate rule [C/H2/OneDeO;C_rad/H2/Cs\H3] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: H_Abstraction""")
H298 (kcal/mol) = -15.87
S298 (cal/mol*K) = -4.75
G298 (kcal/mol) = -14.46
! Template reaction: H_Abstraction ! Flux pairs: C2H5(58), CC(14); S(492), C2HO2(597); ! Estimated using template [C/H2/OneDe;C_rad/H2/Cs\H3] for rate rule [C/H2/OneDeO;C_rad/H2/Cs\H3] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: H_Abstraction S(492)+C2H5(58)=C2HO2(597)+CC(14) 1.161291e-03 4.340 3.020
1479. S(492) + C2H5(58) ⇔ S(655) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.5+4.8+5.8+6.3
Arrhenius(A=(0.00885963,'m^3/(mol*s)'), n=2.7592, Ea=(27.4962,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [R_R;CsJ-CsHH] + [Od_CO-NdNd;YJ] for rate rule [Od_CO-NdNd;CsJ-CsHH] Euclidian distance = 3.0 family: R_Addition_MultipleBond""")
H298 (kcal/mol) = -5.89
S298 (cal/mol*K) = -33.06
G298 (kcal/mol) = 3.96
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C2H5(58), S(655); S(492), S(655); ! Estimated using average of templates [R_R;CsJ-CsHH] + [Od_CO-NdNd;YJ] for rate rule [Od_CO-NdNd;CsJ-CsHH] ! Euclidian distance = 3.0 ! family: R_Addition_MultipleBond S(492)+C2H5(58)=S(655) 8.859634e+03 2.759 6.572
1480. S(492) + C2H5(58) ⇔ S(656) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.7+2.7+3.4+3.7
Arrhenius(A=(50090.3,'m^3/(mol*s)'), n=0, Ea=(38.0953,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [CO_O;CsJ-CsHH] + [CO-NdNd_O;CsJ] for rate rule [CO-NdNd_O;CsJ-CsHH] Euclidian distance = 1.0 family: R_Addition_MultipleBond""")
H298 (kcal/mol) = -12.87
S298 (cal/mol*K) = -39.69
G298 (kcal/mol) = -1.04
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C2H5(58), S(656); S(492), S(656); ! Estimated using average of templates [CO_O;CsJ-CsHH] + [CO-NdNd_O;CsJ] for rate rule [CO-NdNd_O;CsJ-CsHH] ! Euclidian distance = 1.0 ! family: R_Addition_MultipleBond S(492)+C2H5(58)=S(656) 5.009032e+10 0.000 9.105
1481. S(657) ⇔ S(492) + C2H4(166) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -52.21
S298 (cal/mol*K) = 28.87
G298 (kcal/mol) = -60.81
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(657), S(492); S(657), C2H4(166); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(657)=S(492)+C2H4(166) 5.000000e+12 0.000 0.000
1482. S(658) ⇔ S(492) + C2H4(166) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -60.86
S298 (cal/mol*K) = 23.39
G298 (kcal/mol) = -67.83
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(658), S(492); S(658), C2H4(166); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(658)=S(492)+C2H4(166) 5.000000e+12 0.000 0.000
1483. S(492) + C2H4(166) ⇔ S(659) 2+2_cycloaddition_Cd
T/[K] 500100015002000
log10(k/[mole,m,s]) -19.0-6.3-1.9+0.4
Arrhenius(A=(2.1121e+06,'cm^3/(mol*s)'), n=1.86, Ea=(232.9,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [db;doublebond] for rate rule [db_2H_2H;mb_CO_Nd2] Euclidian distance = 2.8284271247461903 Multiplied by reaction path degeneracy 2.0 family: 2+2_cycloaddition_Cd""")
H298 (kcal/mol) = -5.04
S298 (cal/mol*K) = -41.81
G298 (kcal/mol) = 7.42
! Template reaction: 2+2_cycloaddition_Cd ! Flux pairs: S(492), S(659); C2H4(166), S(659); ! Estimated using template [db;doublebond] for rate rule [db_2H_2H;mb_CO_Nd2] ! Euclidian distance = 2.8284271247461903 ! Multiplied by reaction path degeneracy 2.0 ! family: 2+2_cycloaddition_Cd S(492)+C2H4(166)=S(659) 2.112100e+06 1.860 55.664 DUPLICATE
1484. S(492) + C2H4(166) ⇔ S(659) 2+2_cycloaddition_Cd
T/[K] 500100015002000
log10(k/[mole,m,s]) -19.3-6.6-2.2+0.1
Arrhenius(A=(1.05605e+06,'cm^3/(mol*s)'), n=1.86, Ea=(232.9,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [db;doublebond] for rate rule [db_2H_2H;mb_OC_Nd2] Euclidian distance = 2.8284271247461903 family: 2+2_cycloaddition_Cd""")
H298 (kcal/mol) = -5.04
S298 (cal/mol*K) = -41.81
G298 (kcal/mol) = 7.42
! Template reaction: 2+2_cycloaddition_Cd ! Flux pairs: S(492), S(659); C2H4(166), S(659); ! Estimated using template [db;doublebond] for rate rule [db_2H_2H;mb_OC_Nd2] ! Euclidian distance = 2.8284271247461903 ! family: 2+2_cycloaddition_Cd S(492)+C2H4(166)=S(659) 1.056050e+06 1.860 55.664 DUPLICATE
1485. C2H3(183) + S(599) ⇔ S(492) + C2H4(166) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.5+7.5+7.5+7.5
Arrhenius(A=(3.01e+13,'cm^3/(mol*s)','*|/',2.5), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 63 used for Cd_pri_rad;O_Csrad Exact match found for rate rule [Cd_pri_rad;O_Csrad] Euclidian distance = 0 family: Disproportionation""")
H298 (kcal/mol) = -84.28
S298 (cal/mol*K) = -14.45
G298 (kcal/mol) = -79.98
! Template reaction: Disproportionation ! Flux pairs: C2H3(183), S(492); S(599), C2H4(166); ! From training reaction 63 used for Cd_pri_rad;O_Csrad ! Exact match found for rate rule [Cd_pri_rad;O_Csrad] ! Euclidian distance = 0 ! family: Disproportionation C2H3(183)+S(599)=S(492)+C2H4(166) 3.010000e+13 0.000 0.000
1486. C2H3(183) + S(600) ⇔ S(492) + C2H4(166) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.9+5.9+5.9+5.9
Arrhenius(A=(8.43e+11,'cm^3/(mol*s)','*|/',4), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [Cd_pri_rad;C/H/NdNd_Rrad] for rate rule [Cd_pri_rad;C/H/NdNd_Orad] Euclidian distance = 1.0 family: Disproportionation""")
H298 (kcal/mol) = -89.04
S298 (cal/mol*K) = -12.75
G298 (kcal/mol) = -85.24
! Template reaction: Disproportionation ! Estimated using template [Cd_pri_rad;C/H/NdNd_Rrad] for rate rule [Cd_pri_rad;C/H/NdNd_Orad] ! Euclidian distance = 1.0 ! family: Disproportionation C2H3(183)+S(600)=S(492)+C2H4(166) 8.430000e+11 0.000 0.000
1487. C2HO2(597) + C2H5(58) ⇔ S(492) + C2H4(166) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.8+5.7+5.6+5.6
Arrhenius(A=(2.42398e+06,'m^3/(mol*s)'), n=-0.233333, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C_sec_rad;Cmethyl_Csrad] for rate rule [C_rad/H/OneDeO;Cmethyl_Csrad] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 3.0 family: Disproportionation""")
H298 (kcal/mol) = -49.20
S298 (cal/mol*K) = -7.45
G298 (kcal/mol) = -46.98
! Template reaction: Disproportionation ! Estimated using template [C_sec_rad;Cmethyl_Csrad] for rate rule [C_rad/H/OneDeO;Cmethyl_Csrad] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 3.0 ! family: Disproportionation C2HO2(597)+C2H5(58)=S(492)+C2H4(166) 2.423978e+12 -0.233 0.000
1488. S(660) ⇔ S(492) + C2H4(166) Retroene
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.1+5.9+7.9+9.0
Arrhenius(A=(4.49307e+10,'s^-1'), n=0.382551, Ea=(112.881,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0799311574974701, var=12.366847956955514, Tref=1000.0, N=34, correlation='Root_N-1R!H->C',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R!H->C Total Standard Deviation in ln(k): 7.250789573970193 Exact match found for rate rule [Root_N-1R!H->C] Euclidian distance = 0 Multiplied by reaction path degeneracy 3.0 family: Retroene""")
H298 (kcal/mol) = -24.32
S298 (cal/mol*K) = 33.48
G298 (kcal/mol) = -34.30
! Template reaction: Retroene ! Flux pairs: S(660), C2H4(166); S(660), S(492); ! BM rule fitted to 2 training reactions at node Root_N-1R!H->C ! Total Standard Deviation in ln(k): 7.250789573970193 ! Exact match found for rate rule [Root_N-1R!H->C] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 3.0 ! family: Retroene S(660)=S(492)+C2H4(166) 4.493070e+10 0.383 26.979
1489. C2H2(233) + S(599) ⇔ S(492) + C2H3(183) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+7.0+7.0+7.0
Arrhenius(A=(1.04587e+07,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Y_1centerbirad;O_Csrad] Euclidian distance = 0 family: Disproportionation""")
H298 (kcal/mol) = -99.52
S298 (cal/mol*K) = -9.33
G298 (kcal/mol) = -96.74
! Template reaction: Disproportionation ! Flux pairs: C2H2(233), S(492); S(599), C2H3(183); ! Estimated using an average for rate rule [Y_1centerbirad;O_Csrad] ! Euclidian distance = 0 ! family: Disproportionation C2H2(233)+S(599)=S(492)+C2H3(183) 1.045868e+13 0.000 0.000
1490. C2H2(233) + S(600) ⇔ S(492) + C2H3(183) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.1+5.1+5.1+5.1
Arrhenius(A=(216448,'m^3/(mol*s)'), n=-0.0860317, Ea=(-0.112459,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad_birad_trirad_quadrad;C/H/NdNd_Rrad] for rate rule [Y_1centerbirad;C/H/NdNd_Orad] Euclidian distance = 1.4142135623730951 family: Disproportionation""")
H298 (kcal/mol) = -104.27
S298 (cal/mol*K) = -7.63
G298 (kcal/mol) = -102.00
! Template reaction: Disproportionation ! Estimated using template [Y_rad_birad_trirad_quadrad;C/H/NdNd_Rrad] for rate rule [Y_1centerbirad;C/H/NdNd_Orad] ! Euclidian distance = 1.4142135623730951 ! family: Disproportionation C2H2(233)+S(600)=S(492)+C2H3(183) 2.164477e+11 -0.086 -0.027
1491. C2H2(235) + S(599) ⇔ S(492) + C2H3(183) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.2+8.2+8.2+8.2
Arrhenius(A=(1.698e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), comment="""From training reaction 57 used for Y_rad;O_Csrad Exact match found for rate rule [Y_rad;O_Csrad] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -84.28
S298 (cal/mol*K) = -10.32
G298 (kcal/mol) = -81.21
! Template reaction: Disproportionation ! From training reaction 57 used for Y_rad;O_Csrad ! Exact match found for rate rule [Y_rad;O_Csrad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation C2H2(235)+S(599)=S(492)+C2H3(183) 1.698000e+14 0.000 0.000
1492. C2H2(235) + S(600) ⇔ S(492) + C2H3(183) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.6+6.5+6.5+6.5
Arrhenius(A=(6.25366e+06,'m^3/(mol*s)'), n=-0.0980952, Ea=(-0.337377,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;C/H/NdNd_Rrad] for rate rule [Y_rad;C/H/NdNd_Orad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -89.04
S298 (cal/mol*K) = -8.62
G298 (kcal/mol) = -86.47
! Template reaction: Disproportionation ! Estimated using template [Y_rad;C/H/NdNd_Rrad] for rate rule [Y_rad;C/H/NdNd_Orad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation C2H2(235)+S(600)=S(492)+C2H3(183) 6.253661e+12 -0.098 -0.081
1493. C2HO2(597) + C2H4(165) ⇔ S(492) + C2H3(183) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.6+6.5+6.4+6.4
Arrhenius(A=(2.289e+06,'m^3/(mol*s)'), n=0, Ea=(-2.3012,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C_rad/H/OneDe;XH_Rrad_birad] for rate rule [C_rad/H/OneDeO;CH_s_Rbirad] Euclidian distance = 3.1622776601683795 Multiplied by reaction path degeneracy 3.0 family: Disproportionation""")
H298 (kcal/mol) = -48.20
S298 (cal/mol*K) = -2.07
G298 (kcal/mol) = -47.59
! Template reaction: Disproportionation ! Estimated using template [C_rad/H/OneDe;XH_Rrad_birad] for rate rule [C_rad/H/OneDeO;CH_s_Rbirad] ! Euclidian distance = 3.1622776601683795 ! Multiplied by reaction path degeneracy 3.0 ! family: Disproportionation C2HO2(597)+C2H4(165)=S(492)+C2H3(183) 2.289000e+12 0.000 -0.550
1494. S(492) + C2H3(183) ⇔ C2HO2(597) + C2H4(166) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.4+5.4+6.0+6.5
Arrhenius(A=(1.04817e-08,'m^3/(mol*s)'), n=4.34, Ea=(-6.0668,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C/H2/OneDe;Cd_Cd\H2_pri_rad] for rate rule [C/H2/OneDeO;Cd_Cd\H2_pri_rad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: H_Abstraction""")
H298 (kcal/mol) = -25.97
S298 (cal/mol*K) = -4.10
G298 (kcal/mol) = -24.75
! Template reaction: H_Abstraction ! Flux pairs: C2H3(183), C2H4(166); S(492), C2HO2(597); ! Estimated using template [C/H2/OneDe;Cd_Cd\H2_pri_rad] for rate rule [C/H2/OneDeO;Cd_Cd\H2_pri_rad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: H_Abstraction S(492)+C2H3(183)=C2HO2(597)+C2H4(166) 1.048165e-02 4.340 -1.450
1495. S(492) + C2H3(183) ⇔ S(661) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.4+5.4+6.2+6.8
Arrhenius(A=(0.169469,'m^3/(mol*s)'), n=2.46399, Ea=(23.3086,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [R_R;CdsJ-H] + [Od_CO-NdNd;YJ] for rate rule [Od_CO-NdNd;CdsJ-H] Euclidian distance = 3.0 family: R_Addition_MultipleBond""")
H298 (kcal/mol) = -28.27
S298 (cal/mol*K) = -37.93
G298 (kcal/mol) = -16.97
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C2H3(183), S(661); S(492), S(661); ! Estimated using average of templates [R_R;CdsJ-H] + [Od_CO-NdNd;YJ] for rate rule [Od_CO-NdNd;CdsJ-H] ! Euclidian distance = 3.0 ! family: R_Addition_MultipleBond S(492)+C2H3(183)=S(661) 1.694690e+05 2.464 5.571
1496. S(492) + C2H3(183) ⇔ S(662) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.4+3.3+4.1+4.5
Arrhenius(A=(20.3462,'m^3/(mol*s)'), n=1.20499, Ea=(30.4641,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Cd_R;CdsJ-H] + [CO-NdNd_O;CJ] for rate rule [CO-NdNd_O;CdsJ-H] Euclidian distance = 2.0 family: R_Addition_MultipleBond""")
H298 (kcal/mol) = -25.50
S298 (cal/mol*K) = -38.37
G298 (kcal/mol) = -14.06
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C2H3(183), S(662); S(492), S(662); ! Estimated using average of templates [Cd_R;CdsJ-H] + [CO-NdNd_O;CJ] for rate rule [CO-NdNd_O;CdsJ-H] ! Euclidian distance = 2.0 ! family: R_Addition_MultipleBond S(492)+C2H3(183)=S(662) 2.034622e+07 1.205 7.281
1497. S(663) ⇔ C#C(234) + S(492) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -51.36
S298 (cal/mol*K) = 28.40
G298 (kcal/mol) = -59.82
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(663), S(492); S(663), C#C(234); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(663)=C#C(234)+S(492) 5.000000e+12 0.000 0.000
1498. S(664) ⇔ C#C(234) + S(492) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -48.59
S298 (cal/mol*K) = 27.95
G298 (kcal/mol) = -56.91
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(664), S(492); S(664), C#C(234); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(664)=C#C(234)+S(492) 5.000000e+12 0.000 0.000
1499. C2H(246) + S(599) ⇔ C#C(234) + S(492) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+7.1+7.1+7.1
Arrhenius(A=(1.20333e+13,'cm^3/(mol*s)','*|/',5), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 0 used for Ct_rad/Ct;O_Csrad Exact match found for rate rule [Ct_rad/Ct;O_Csrad] Euclidian distance = 0 family: Disproportionation""")
H298 (kcal/mol) = -105.78
S298 (cal/mol*K) = -13.79
G298 (kcal/mol) = -101.67
! Template reaction: Disproportionation ! Flux pairs: C2H(246), S(492); S(599), C#C(234); ! From training reaction 0 used for Ct_rad/Ct;O_Csrad ! Exact match found for rate rule [Ct_rad/Ct;O_Csrad] ! Euclidian distance = 0 ! family: Disproportionation C2H(246)+S(599)=C#C(234)+S(492) 1.203333e+13 0.000 0.000
1500. C2H(246) + S(600) ⇔ C#C(234) + S(492) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+6.8+6.8+6.8
Arrhenius(A=(6.03e+12,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [Ct_rad/Ct;C/H/NdNd_Rrad] for rate rule [Ct_rad/Ct;C/H/NdNd_Orad] Euclidian distance = 1.0 family: Disproportionation""")
H298 (kcal/mol) = -110.54
S298 (cal/mol*K) = -12.09
G298 (kcal/mol) = -106.94
! Template reaction: Disproportionation ! Estimated using template [Ct_rad/Ct;C/H/NdNd_Rrad] for rate rule [Ct_rad/Ct;C/H/NdNd_Orad] ! Euclidian distance = 1.0 ! family: Disproportionation C2H(246)+S(600)=C#C(234)+S(492) 6.030000e+12 0.000 0.000
1501. C2HO2(597) + C2H3(183) ⇔ C#C(234) + S(492) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.5+6.7+6.7
Arrhenius(A=(3538.4,'m^3/(mol*s)'), n=0.938563, Ea=(-3.4837,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Y_rad;Cds/H2_d_Rrad] + [C_rad/H/OneDe;XH_Rrad] for rate rule [C_rad/H/OneDeO;Cds/H2_d_Crad] Euclidian distance = 4.123105625617661 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -50.88
S298 (cal/mol*K) = -8.64
G298 (kcal/mol) = -48.31
! Template reaction: Disproportionation ! Estimated using average of templates [Y_rad;Cds/H2_d_Rrad] + [C_rad/H/OneDe;XH_Rrad] for rate rule [C_rad/H/OneDeO;Cds/H2_d_Crad] ! Euclidian distance = 4.123105625617661 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation C2HO2(597)+C2H3(183)=C#C(234)+S(492) 3.538401e+09 0.939 -0.833
1502. S(665) ⇔ C#C(234) + S(492) Retroene
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.1+5.3+7.5+8.6
Arrhenius(A=(2.99538e+10,'s^-1'), n=0.382551, Ea=(121.047,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0799311574974701, var=12.366847956955514, Tref=1000.0, N=34, correlation='Root_N-1R!H->C',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R!H->C Total Standard Deviation in ln(k): 7.250789573970193 Exact match found for rate rule [Root_N-1R!H->C] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Retroene""")
H298 (kcal/mol) = -19.67
S298 (cal/mol*K) = 26.98
G298 (kcal/mol) = -27.71
! Template reaction: Retroene ! Flux pairs: S(665), C#C(234); S(665), S(492); ! BM rule fitted to 2 training reactions at node Root_N-1R!H->C ! Total Standard Deviation in ln(k): 7.250789573970193 ! Exact match found for rate rule [Root_N-1R!H->C] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Retroene S(665)=C#C(234)+S(492) 2.995380e+10 0.383 28.931
1503. S(666) ⇔ C2H2(247) + S(492) Retroene
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.0+7.2+8.7+9.4
Arrhenius(A=(1.49769e+10,'s^-1'), n=0.382551, Ea=(78.6646,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0799311574974701, var=12.366847956955514, Tref=1000.0, N=34, correlation='Root_N-1R!H->C',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R!H->C Total Standard Deviation in ln(k): 7.250789573970193 Exact match found for rate rule [Root_N-1R!H->C] Euclidian distance = 0 family: Retroene""")
H298 (kcal/mol) = -46.29
S298 (cal/mol*K) = 32.66
G298 (kcal/mol) = -56.02
! Template reaction: Retroene ! Flux pairs: S(666), C2H2(247); S(666), S(492); ! BM rule fitted to 2 training reactions at node Root_N-1R!H->C ! Total Standard Deviation in ln(k): 7.250789573970193 ! Exact match found for rate rule [Root_N-1R!H->C] ! Euclidian distance = 0 ! family: Retroene S(666)=C2H2(247)+S(492) 1.497690e+10 0.383 18.801
1504. S(667) ⇔ C2H2(247) + S(492) Retroene
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.0+8.0+9.3+10.0
Arrhenius(A=(4.49307e+10,'s^-1'), n=0.382551, Ea=(73.1378,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0799311574974701, var=12.366847956955514, Tref=1000.0, N=34, correlation='Root_N-1R!H->C',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R!H->C Total Standard Deviation in ln(k): 7.250789573970193 Exact match found for rate rule [Root_N-1R!H->C] Euclidian distance = 0 Multiplied by reaction path degeneracy 3.0 family: Retroene""")
H298 (kcal/mol) = -50.33
S298 (cal/mol*K) = 8.72
G298 (kcal/mol) = -52.93
! Template reaction: Retroene ! Flux pairs: S(667), C2H2(247); S(667), S(492); ! BM rule fitted to 2 training reactions at node Root_N-1R!H->C ! Total Standard Deviation in ln(k): 7.250789573970193 ! Exact match found for rate rule [Root_N-1R!H->C] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 3.0 ! family: Retroene S(667)=C2H2(247)+S(492) 4.493070e+10 0.383 17.480
1505. S(668) ⇔ C2H2O(282) + S(492) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -39.64
S298 (cal/mol*K) = 30.97
G298 (kcal/mol) = -48.87
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(668), S(492); S(668), C2H2O(282); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(668)=C2H2O(282)+S(492) 5.000000e+12 0.000 0.000
1506. S(669) ⇔ C2H2O(282) + S(492) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -38.94
S298 (cal/mol*K) = 22.57
G298 (kcal/mol) = -45.67
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(669), S(492); S(669), C2H2O(282); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(669)=C2H2O(282)+S(492) 5.000000e+12 0.000 0.000
1507. S(670) ⇔ C2H2O(282) + S(492) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -74.18
S298 (cal/mol*K) = 24.27
G298 (kcal/mol) = -81.41
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(670), S(492); S(670), C2H2O(282); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(670)=C2H2O(282)+S(492) 5.000000e+12 0.000 0.000
1508. S(671) ⇔ C2H2O(282) + S(492) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -137.76
S298 (cal/mol*K) = 16.89
G298 (kcal/mol) = -142.79
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(671), S(492); S(671), C2H2O(282); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(671)=C2H2O(282)+S(492) 5.000000e+12 0.000 0.000
1509. S(672) ⇔ C2H2O(282) + S(492) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -45.81
S298 (cal/mol*K) = 27.17
G298 (kcal/mol) = -53.91
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(672), S(492); S(672), C2H2O(282); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(672)=C2H2O(282)+S(492) 5.000000e+12 0.000 0.000
1510. S(673) ⇔ C2H2O(282) + S(492) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -55.12
S298 (cal/mol*K) = 23.09
G298 (kcal/mol) = -62.00
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(673), S(492); S(673), C2H2O(282); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(673)=C2H2O(282)+S(492) 5.000000e+12 0.000 0.000
1511. C2H2O(282) + S(492) ⇔ S(674) 2+2_cycloaddition_CO
T/[K] 500100015002000
log10(k/[mole,m,s]) -31.1-13.2-7.0-3.8
Arrhenius(A=(2.319e-07,'m^3/(mol*s)'), n=3.416, Ea=(322.616,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [CO;doublebond] for rate rule [CO_Nd2;mb_CCO_2H] Euclidian distance = 2.23606797749979 family: 2+2_cycloaddition_CO""")
H298 (kcal/mol) = -27.11
S298 (cal/mol*K) = -42.12
G298 (kcal/mol) = -14.55
! Template reaction: 2+2_cycloaddition_CO ! Flux pairs: C2H2O(282), S(674); S(492), S(674); ! Estimated using template [CO;doublebond] for rate rule [CO_Nd2;mb_CCO_2H] ! Euclidian distance = 2.23606797749979 ! family: 2+2_cycloaddition_CO C2H2O(282)+S(492)=S(674) 2.319000e-01 3.416 77.107
1512. C2H2O(282) + S(492) ⇔ S(675) 2+2_cycloaddition_CO
T/[K] 500100015002000
log10(k/[mole,m,s]) -31.1-13.2-7.0-3.8
Arrhenius(A=(2.319e-07,'m^3/(mol*s)'), n=3.416, Ea=(322.616,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [CO;doublebond] for rate rule [CO_Nd2;mb_COC_2H] Euclidian distance = 2.23606797749979 family: 2+2_cycloaddition_CO""")
H298 (kcal/mol) = -4.38
S298 (cal/mol*K) = -41.55
G298 (kcal/mol) = 8.01
! Template reaction: 2+2_cycloaddition_CO ! Flux pairs: C2H2O(282), S(675); S(492), S(675); ! Estimated using template [CO;doublebond] for rate rule [CO_Nd2;mb_COC_2H] ! Euclidian distance = 2.23606797749979 ! family: 2+2_cycloaddition_CO C2H2O(282)+S(492)=S(675) 2.319000e-01 3.416 77.107
1513. C2HO(283) + S(599) ⇔ C2H2O(282) + S(492) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.5+7.5+7.5+7.5
Arrhenius(A=(3.01e+13,'cm^3/(mol*s)','*|/',2.5), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 63 used for Cd_pri_rad;O_Csrad Exact match found for rate rule [Cd_pri_rad;O_Csrad] Euclidian distance = 0 family: Disproportionation""")
H298 (kcal/mol) = -84.28
S298 (cal/mol*K) = -13.07
G298 (kcal/mol) = -80.39
! Template reaction: Disproportionation ! Flux pairs: C2HO(283), S(492); S(599), C2H2O(282); ! From training reaction 63 used for Cd_pri_rad;O_Csrad ! Exact match found for rate rule [Cd_pri_rad;O_Csrad] ! Euclidian distance = 0 ! family: Disproportionation C2HO(283)+S(599)=C2H2O(282)+S(492) 3.010000e+13 0.000 0.000
1514. C2HO(283) + S(600) ⇔ C2H2O(282) + S(492) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.9+5.9+5.9+5.9
Arrhenius(A=(8.43e+11,'cm^3/(mol*s)','*|/',4), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [Cd_pri_rad;C/H/NdNd_Rrad] for rate rule [Cd_pri_rad;C/H/NdNd_Orad] Euclidian distance = 1.0 family: Disproportionation""")
H298 (kcal/mol) = -89.04
S298 (cal/mol*K) = -11.37
G298 (kcal/mol) = -85.65
! Template reaction: Disproportionation ! Estimated using template [Cd_pri_rad;C/H/NdNd_Rrad] for rate rule [Cd_pri_rad;C/H/NdNd_Orad] ! Euclidian distance = 1.0 ! family: Disproportionation C2HO(283)+S(600)=C2H2O(282)+S(492) 8.430000e+11 0.000 0.000
1515. C2HO2(597) + C2H3O(403) ⇔ C2H2O(282) + S(492) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.2+6.2+6.2+6.2
Arrhenius(A=(1.33905e+06,'m^3/(mol*s)'), n=0, Ea=(-1.1506,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [C_sec_rad;O_Rrad] + [C_rad/H/OneDe;XH_s_Rrad] for rate rule [C_rad/H/OneDeO;O_Cdrad] Euclidian distance = 2.23606797749979 family: Disproportionation""")
H298 (kcal/mol) = -65.02
S298 (cal/mol*K) = -9.55
G298 (kcal/mol) = -62.17
! Template reaction: Disproportionation ! Estimated using average of templates [C_sec_rad;O_Rrad] + [C_rad/H/OneDe;XH_s_Rrad] for rate rule [C_rad/H/OneDeO;O_Cdrad] ! Euclidian distance = 2.23606797749979 ! family: Disproportionation C2HO2(597)+C2H3O(403)=C2H2O(282)+S(492) 1.339048e+12 0.000 -0.275
1516. C2HO2(597) + C2H3O(404) ⇔ C2H2O(282) + S(492) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.3+6.2+6.1+6.1
Arrhenius(A=(3.74536e+06,'m^3/(mol*s)'), n=-0.155556, Ea=(-1.1506,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [C_sec_rad;Cmethyl_Rrad] + [C_rad/H/OneDe;XH_s_Rrad] for rate rule [C_rad/H/OneDeO;Cmethyl_COrad] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 3.0 family: Disproportionation""")
H298 (kcal/mol) = -41.62
S298 (cal/mol*K) = -8.04
G298 (kcal/mol) = -39.22
! Template reaction: Disproportionation ! Estimated using average of templates [C_sec_rad;Cmethyl_Rrad] + [C_rad/H/OneDe;XH_s_Rrad] for rate rule [C_rad/H/OneDeO;Cmethyl_COrad] ! Euclidian distance = 2.23606797749979 ! Multiplied by reaction path degeneracy 3.0 ! family: Disproportionation C2HO2(597)+C2H3O(404)=C2H2O(282)+S(492) 3.745360e+12 -0.156 -0.275
1517. C2HO2(597) + C2H3O(288) ⇔ C2H2O(282) + S(492) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.1+5.7+5.9+6.0
Arrhenius(A=(1.86937e+06,'m^3/(mol*s)'), n=0, Ea=(11.4014,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [C_sec_rad;Cdpri_Rrad] + [C_rad/H/OneDe;XH_s_Rrad] for rate rule [C_rad/H/OneDeO;Cdpri_Orad] Euclidian distance = 2.23606797749979 family: Disproportionation""")
H298 (kcal/mol) = -41.28
S298 (cal/mol*K) = -3.96
G298 (kcal/mol) = -40.10
! Template reaction: Disproportionation ! Estimated using average of templates [C_sec_rad;Cdpri_Rrad] + [C_rad/H/OneDe;XH_s_Rrad] for rate rule [C_rad/H/OneDeO;Cdpri_Orad] ! Euclidian distance = 2.23606797749979 ! family: Disproportionation C2HO2(597)+C2H3O(288)=C2H2O(282)+S(492) 1.869369e+12 0.000 2.725
1518. S(676) ⇔ C2H2O(282) + S(492) Retroene
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.5+9.7+10.2+10.5
Arrhenius(A=(3.29914e+17,'s^-1'), n=-1.73308, Ea=(50.8771,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.16692063000437535, var=8.814681701569807, Tref=1000.0, N=65, correlation='Root',), comment="""BM rule fitted to 2 training reactions at node Root Total Standard Deviation in ln(k): 6.371362717619001 Exact match found for rate rule [Root] Euclidian distance = 0 family: Retroene""")
H298 (kcal/mol) = -86.94
S298 (cal/mol*K) = 29.40
G298 (kcal/mol) = -95.70
! Template reaction: Retroene ! Flux pairs: S(676), S(492); S(676), C2H2O(282); ! BM rule fitted to 2 training reactions at node Root ! Total Standard Deviation in ln(k): 6.371362717619001 ! Exact match found for rate rule [Root] ! Euclidian distance = 0 ! family: Retroene S(676)=C2H2O(282)+S(492) 3.299140e+17 -1.733 12.160
1519. S(677) ⇔ C2H2O(282) + S(492) Retroene
T/[K] 500100015002000
log10(k/[mole,m,s]) -3.5+4.1+6.6+7.7
Arrhenius(A=(3.29914e+17,'s^-1'), n=-1.73308, Ea=(156.426,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.16692063000437535, var=8.814681701569807, Tref=1000.0, N=65, correlation='Root',), comment="""BM rule fitted to 2 training reactions at node Root Total Standard Deviation in ln(k): 6.371362717619001 Exact match found for rate rule [Root] Euclidian distance = 0 family: Retroene""")
H298 (kcal/mol) = -13.25
S298 (cal/mol*K) = 35.76
G298 (kcal/mol) = -23.90
! Template reaction: Retroene ! Flux pairs: S(677), S(492); S(677), C2H2O(282); ! BM rule fitted to 2 training reactions at node Root ! Total Standard Deviation in ln(k): 6.371362717619001 ! Exact match found for rate rule [Root] ! Euclidian distance = 0 ! family: Retroene S(677)=C2H2O(282)+S(492) 3.299140e+17 -1.733 37.387
1520. S(678) ⇔ C2H2O(282) + S(492) Retroene
T/[K] 500100015002000
log10(k/[mole,m,s]) +9.4+10.6+10.9+10.9
Arrhenius(A=(3.29914e+17,'s^-1'), n=-1.73308, Ea=(32.9223,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.16692063000437535, var=8.814681701569807, Tref=1000.0, N=65, correlation='Root',), comment="""BM rule fitted to 2 training reactions at node Root Total Standard Deviation in ln(k): 6.371362717619001 Exact match found for rate rule [Root] Euclidian distance = 0 family: Retroene""")
H298 (kcal/mol) = -107.76
S298 (cal/mol*K) = 24.81
G298 (kcal/mol) = -115.15
! Template reaction: Retroene ! Flux pairs: S(678), C2H2O(282); S(678), S(492); ! BM rule fitted to 2 training reactions at node Root ! Total Standard Deviation in ln(k): 6.371362717619001 ! Exact match found for rate rule [Root] ! Euclidian distance = 0 ! family: Retroene S(678)=C2H2O(282)+S(492) 3.299140e+17 -1.733 7.869
1521. S(679) ⇔ C2H2O(282) + S(492) Retroene
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.8+6.1+7.9+8.8
Arrhenius(A=(1.49769e+10,'s^-1'), n=0.382551, Ea=(99.5414,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0799311574974701, var=12.366847956955514, Tref=1000.0, N=34, correlation='Root_N-1R!H->C',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R!H->C Total Standard Deviation in ln(k): 7.250789573970193 Exact match found for rate rule [Root_N-1R!H->C] Euclidian distance = 0 family: Retroene""")
H298 (kcal/mol) = -32.35
S298 (cal/mol*K) = 32.03
G298 (kcal/mol) = -41.90
! Template reaction: Retroene ! Flux pairs: S(679), C2H2O(282); S(679), S(492); ! BM rule fitted to 2 training reactions at node Root_N-1R!H->C ! Total Standard Deviation in ln(k): 7.250789573970193 ! Exact match found for rate rule [Root_N-1R!H->C] ! Euclidian distance = 0 ! family: Retroene S(679)=C2H2O(282)+S(492) 1.497690e+10 0.383 23.791
1522. S(680) ⇔ C2H2O(282) + S(492) Retroene
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.6+7.2+8.6+9.2
Arrhenius(A=(3.29914e+17,'s^-1'), n=-1.73308, Ea=(97.6939,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.16692063000437535, var=8.814681701569807, Tref=1000.0, N=65, correlation='Root',), comment="""BM rule fitted to 2 training reactions at node Root Total Standard Deviation in ln(k): 6.371362717619001 Exact match found for rate rule [Root] Euclidian distance = 0 family: Retroene""")
H298 (kcal/mol) = -48.22
S298 (cal/mol*K) = 28.54
G298 (kcal/mol) = -56.73
! Template reaction: Retroene ! Flux pairs: S(680), C2H2O(282); S(680), S(492); ! BM rule fitted to 2 training reactions at node Root ! Total Standard Deviation in ln(k): 6.371362717619001 ! Exact match found for rate rule [Root] ! Euclidian distance = 0 ! family: Retroene S(680)=C2H2O(282)+S(492) 3.299140e+17 -1.733 23.349
1523. S(681) ⇔ C2H2O(282) + S(492) Retroene
T/[K] 500100015002000
log10(k/[mole,m,s]) -3.1+4.4+6.9+8.2
Arrhenius(A=(4.49307e+10,'s^-1'), n=0.382551, Ea=(141.355,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0799311574974701, var=12.366847956955514, Tref=1000.0, N=34, correlation='Root_N-1R!H->C',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R!H->C Total Standard Deviation in ln(k): 7.250789573970193 Exact match found for rate rule [Root_N-1R!H->C] Euclidian distance = 0 Multiplied by reaction path degeneracy 3.0 family: Retroene""")
H298 (kcal/mol) = -8.83
S298 (cal/mol*K) = 31.07
G298 (kcal/mol) = -18.09
! Template reaction: Retroene ! Flux pairs: S(681), C2H2O(282); S(681), S(492); ! BM rule fitted to 2 training reactions at node Root_N-1R!H->C ! Total Standard Deviation in ln(k): 7.250789573970193 ! Exact match found for rate rule [Root_N-1R!H->C] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 3.0 ! family: Retroene S(681)=C2H2O(282)+S(492) 4.493070e+10 0.383 33.785
1524. S(682) ⇔ S(492) + S(416) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -101.47
S298 (cal/mol*K) = 33.60
G298 (kcal/mol) = -111.48
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(682), S(492); S(682), S(416); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(682)=S(492)+S(416) 5.000000e+12 0.000 0.000
1525. S(683) ⇔ S(492) + S(416) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -107.79
S298 (cal/mol*K) = 21.98
G298 (kcal/mol) = -114.34
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(683), S(492); S(683), S(416); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(683)=S(492)+S(416) 5.000000e+12 0.000 0.000
1526. S(684) ⇔ S(492) + S(416) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -107.79
S298 (cal/mol*K) = 23.36
G298 (kcal/mol) = -114.75
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(684), S(492); S(684), S(416); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(684)=S(492)+S(416) 5.000000e+12 0.000 0.000
1527. S(685) ⇔ S(492) + S(416) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -158.29
S298 (cal/mol*K) = 22.27
G298 (kcal/mol) = -164.92
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(685), S(492); S(685), S(416); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(685)=S(492)+S(416) 5.000000e+12 0.000 0.000
1528. S(492) + S(416) ⇔ S(686) 2+2_cycloaddition_CO
T/[K] 500100015002000
log10(k/[mole,m,s]) -36.0-15.7-8.6-5.0
Arrhenius(A=(2.319e-07,'m^3/(mol*s)'), n=3.416, Ea=(369.373,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [CO;mb_CO] for rate rule [CO;mb_CO_Nd2] Euclidian distance = 1.0 family: 2+2_cycloaddition_CO Ea raised from 369.3 to 369.4 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 88.26
S298 (cal/mol*K) = -49.29
G298 (kcal/mol) = 102.95
! Template reaction: 2+2_cycloaddition_CO ! Flux pairs: S(492), S(686); S(416), S(686); ! Estimated using template [CO;mb_CO] for rate rule [CO;mb_CO_Nd2] ! Euclidian distance = 1.0 ! family: 2+2_cycloaddition_CO ! Ea raised from 369.3 to 369.4 kJ/mol to match endothermicity of reaction. S(492)+S(416)=S(686) 2.319000e-01 3.416 88.282
1529. S(492) + S(416) ⇔ S(687) 2+2_cycloaddition_CO
T/[K] 500100015002000
log10(k/[mole,m,s]) -31.1-13.2-7.0-3.8
Arrhenius(A=(2.319e-07,'m^3/(mol*s)'), n=3.416, Ea=(322.616,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [CO;doublebond] for rate rule [CO;mb_OC_Nd2] Euclidian distance = 2.0 family: 2+2_cycloaddition_CO""")
H298 (kcal/mol) = 47.01
S298 (cal/mol*K) = -36.75
G298 (kcal/mol) = 57.96
! Template reaction: 2+2_cycloaddition_CO ! Flux pairs: S(492), S(687); S(416), S(687); ! Estimated using template [CO;doublebond] for rate rule [CO;mb_OC_Nd2] ! Euclidian distance = 2.0 ! family: 2+2_cycloaddition_CO S(492)+S(416)=S(687) 2.319000e-01 3.416 77.107
1530. S(500) + S(599) ⇔ S(492) + S(416) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+7.0+7.0+7.0
Arrhenius(A=(1.04587e+07,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Y_1centerbirad;O_Csrad] Euclidian distance = 0 family: Disproportionation""")
H298 (kcal/mol) = -81.61
S298 (cal/mol*K) = -8.85
G298 (kcal/mol) = -78.98
! Template reaction: Disproportionation ! Flux pairs: S(500), S(492); S(599), S(416); ! Estimated using an average for rate rule [Y_1centerbirad;O_Csrad] ! Euclidian distance = 0 ! family: Disproportionation S(500)+S(599)=S(492)+S(416) 1.045868e+13 0.000 0.000
1531. S(500) + S(600) ⇔ S(492) + S(416) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.1+5.1+5.1+5.1
Arrhenius(A=(216448,'m^3/(mol*s)'), n=-0.0860317, Ea=(-0.112459,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad_birad_trirad_quadrad;C/H/NdNd_Rrad] for rate rule [Y_1centerbirad;C/H/NdNd_Orad] Euclidian distance = 1.4142135623730951 family: Disproportionation""")
H298 (kcal/mol) = -86.37
S298 (cal/mol*K) = -7.15
G298 (kcal/mol) = -84.24
! Template reaction: Disproportionation ! Estimated using template [Y_rad_birad_trirad_quadrad;C/H/NdNd_Rrad] for rate rule [Y_1centerbirad;C/H/NdNd_Orad] ! Euclidian distance = 1.4142135623730951 ! family: Disproportionation S(500)+S(600)=S(492)+S(416) 2.164477e+11 -0.086 -0.027
1532. S(407) + S(599) ⇔ S(492) + S(416) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+7.1+7.1+7.1
Arrhenius(A=(1.21e+13,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 67 used for O_rad/NonDeO;O_Csrad Exact match found for rate rule [O_rad/NonDeO;O_Csrad] Euclidian distance = 0 family: Disproportionation""")
H298 (kcal/mol) = -71.41
S298 (cal/mol*K) = -10.53
G298 (kcal/mol) = -68.28
! Template reaction: Disproportionation ! From training reaction 67 used for O_rad/NonDeO;O_Csrad ! Exact match found for rate rule [O_rad/NonDeO;O_Csrad] ! Euclidian distance = 0 ! family: Disproportionation S(407)+S(599)=S(492)+S(416) 1.210000e+13 0.000 0.000
1533. S(407) + S(600) ⇔ S(492) + S(416) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+7.1+7.1+7.1
Arrhenius(A=(1.21e+07,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O_rad;C/H/NdNd_Rrad] for rate rule [O_rad/NonDeO;C/H/NdNd_Orad] Euclidian distance = 2.23606797749979 family: Disproportionation""")
H298 (kcal/mol) = -76.17
S298 (cal/mol*K) = -8.82
G298 (kcal/mol) = -73.54
! Template reaction: Disproportionation ! Estimated using template [O_rad;C/H/NdNd_Rrad] for rate rule [O_rad/NonDeO;C/H/NdNd_Orad] ! Euclidian distance = 2.23606797749979 ! family: Disproportionation S(407)+S(600)=S(492)+S(416) 1.210000e+13 0.000 0.000
1534. C2HO2(597) + S(513) ⇔ S(492) + S(416) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.4+6.4+6.4
Arrhenius(A=(2.35e+12,'cm^3/(mol*s)','*|/',5), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [C_sec_rad;O_Csrad] for rate rule [C_rad/H/OneDeO;O_Csrad] Euclidian distance = 2.0 family: Disproportionation""")
H298 (kcal/mol) = -98.06
S298 (cal/mol*K) = -10.30
G298 (kcal/mol) = -94.99
! Template reaction: Disproportionation ! Estimated using template [C_sec_rad;O_Csrad] for rate rule [C_rad/H/OneDeO;O_Csrad] ! Euclidian distance = 2.0 ! family: Disproportionation C2HO2(597)+S(513)=S(492)+S(416) 2.350000e+12 0.000 0.000
1535. C2HO2(597) + S(514) ⇔ S(492) + S(416) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.1+6.0+6.0+5.9
Arrhenius(A=(763000,'m^3/(mol*s)'), n=0, Ea=(-2.3012,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C_rad/H/OneDe;XH_s_Rrad] for rate rule [C_rad/H/OneDeO;XH_s_Rrad] Euclidian distance = 1.0 family: Disproportionation""")
H298 (kcal/mol) = -102.82
S298 (cal/mol*K) = -9.98
G298 (kcal/mol) = -99.84
! Template reaction: Disproportionation ! Estimated using template [C_rad/H/OneDe;XH_s_Rrad] for rate rule [C_rad/H/OneDeO;XH_s_Rrad] ! Euclidian distance = 1.0 ! family: Disproportionation C2HO2(597)+S(514)=S(492)+S(416) 7.630000e+11 0.000 -0.550
1536. S(492) + S(416) ⇔ C2HO2(597) + S(119) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.1+2.8+4.1+4.9
Arrhenius(A=(2.28658e-09,'m^3/(mol*s)'), n=4.33836, Ea=(30.7893,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C/H2/OneDe;C_pri_rad] for rate rule [C/H2/OneDeO;C_rad/H2/CO] Euclidian distance = 1.4142135623730951 Multiplied by reaction path degeneracy 2.0 family: H_Abstraction""")
H298 (kcal/mol) = -17.54
S298 (cal/mol*K) = -3.59
G298 (kcal/mol) = -16.47
! Template reaction: H_Abstraction ! Flux pairs: S(416), S(119); S(492), C2HO2(597); ! Estimated using template [C/H2/OneDe;C_pri_rad] for rate rule [C/H2/OneDeO;C_rad/H2/CO] ! Euclidian distance = 1.4142135623730951 ! Multiplied by reaction path degeneracy 2.0 ! family: H_Abstraction S(492)+S(416)=C2HO2(597)+S(119) 2.286578e-03 4.338 7.359
1537. S(492) + S(416) ⇔ S(688) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.0+3.3+4.3+4.9
Arrhenius(A=(54.3214,'cm^3/(mol*s)','*|/',1.1507), n=3.00879, Ea=(27.5684,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R_R;CsJ-COHH] for rate rule [Od_CO-NdNd;CsJ-COHH] Euclidian distance = 3.0 family: R_Addition_MultipleBond""")
H298 (kcal/mol) = -4.04
S298 (cal/mol*K) = -34.72
G298 (kcal/mol) = 6.30
! Template reaction: R_Addition_MultipleBond ! Flux pairs: S(416), S(688); S(492), S(688); ! Estimated using template [R_R;CsJ-COHH] for rate rule [Od_CO-NdNd;CsJ-COHH] ! Euclidian distance = 3.0 ! family: R_Addition_MultipleBond S(492)+S(416)=S(688) 5.432140e+01 3.009 6.589
1538. S(492) + S(416) ⇔ S(689) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.0+3.3+4.3+4.9
Arrhenius(A=(54.3214,'cm^3/(mol*s)','*|/',1.1507), n=3.00879, Ea=(27.5684,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [CO_O;CsJ-COHH] for rate rule [CO-NdNd_O;CsJ-COHH] Euclidian distance = 1.0 family: R_Addition_MultipleBond""")
H298 (kcal/mol) = -14.69
S298 (cal/mol*K) = -39.67
G298 (kcal/mol) = -2.87
! Template reaction: R_Addition_MultipleBond ! Flux pairs: S(416), S(689); S(492), S(689); ! Estimated using template [CO_O;CsJ-COHH] for rate rule [CO-NdNd_O;CsJ-COHH] ! Euclidian distance = 1.0 ! family: R_Addition_MultipleBond S(492)+S(416)=S(689) 5.432140e+01 3.009 6.589
1539. S(690) ⇔ S(492) + S(416) Retroene
T/[K] 500100015002000
log10(k/[mole,m,s]) +11.2+11.5+11.5+11.4
Arrhenius(A=(3.29914e+17,'s^-1'), n=-1.73308, Ea=(15.3942,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.16692063000437535, var=8.814681701569807, Tref=1000.0, N=65, correlation='Root',), comment="""BM rule fitted to 2 training reactions at node Root Total Standard Deviation in ln(k): 6.371362717619001 Exact match found for rate rule [Root] Euclidian distance = 0 family: Retroene""")
H298 (kcal/mol) = -136.51
S298 (cal/mol*K) = 25.04
G298 (kcal/mol) = -143.97
! Template reaction: Retroene ! Flux pairs: S(690), S(416); S(690), S(492); ! BM rule fitted to 2 training reactions at node Root ! Total Standard Deviation in ln(k): 6.371362717619001 ! Exact match found for rate rule [Root] ! Euclidian distance = 0 ! family: Retroene S(690)=S(492)+S(416) 3.299140e+17 -1.733 3.679
1540. S(691) ⇔ S(492) + S(416) Retroene
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.4+8.6+9.5+9.9
Arrhenius(A=(3.29914e+17,'s^-1'), n=-1.73308, Ea=(71.2898,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.16692063000437535, var=8.814681701569807, Tref=1000.0, N=65, correlation='Root',), comment="""BM rule fitted to 2 training reactions at node Root Total Standard Deviation in ln(k): 6.371362717619001 Exact match found for rate rule [Root] Euclidian distance = 0 family: Retroene""")
H298 (kcal/mol) = -68.17
S298 (cal/mol*K) = 30.71
G298 (kcal/mol) = -77.32
! Template reaction: Retroene ! Flux pairs: S(691), S(416); S(691), S(492); ! BM rule fitted to 2 training reactions at node Root ! Total Standard Deviation in ln(k): 6.371362717619001 ! Exact match found for rate rule [Root] ! Euclidian distance = 0 ! family: Retroene S(691)=S(492)+S(416) 3.299140e+17 -1.733 17.039
1541. S(692) ⇔ S(492) + S(416) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -103.66
S298 (cal/mol*K) = 29.46
G298 (kcal/mol) = -112.44
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(692), S(492); S(692), S(416); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(692)=S(492)+S(416) 5.000000e+12 0.000 0.000
1542. S(693) ⇔ S(492) + S(416) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -110.64
S298 (cal/mol*K) = 22.83
G298 (kcal/mol) = -117.44
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(693), S(492); S(693), S(416); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(693)=S(492)+S(416) 5.000000e+12 0.000 0.000
1543. S(492) + S(416) ⇔ S(694) 2+2_cycloaddition_Cd
T/[K] 500100015002000
log10(k/[mole,m,s]) -19.3-6.6-2.2+0.1
Arrhenius(A=(1.05605e+06,'cm^3/(mol*s)'), n=1.86, Ea=(232.9,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [db;doublebond] for rate rule [db_2H;mb_CO_Nd2] Euclidian distance = 2.23606797749979 family: 2+2_cycloaddition_Cd""")
H298 (kcal/mol) = 41.41
S298 (cal/mol*K) = -43.85
G298 (kcal/mol) = 54.48
! Template reaction: 2+2_cycloaddition_Cd ! Flux pairs: S(492), S(694); S(416), S(694); ! Estimated using template [db;doublebond] for rate rule [db_2H;mb_CO_Nd2] ! Euclidian distance = 2.23606797749979 ! family: 2+2_cycloaddition_Cd S(492)+S(416)=S(694) 1.056050e+06 1.860 55.664
1544. S(492) + S(416) ⇔ S(695) 2+2_cycloaddition_Cd
T/[K] 500100015002000
log10(k/[mole,m,s]) -19.3-6.6-2.2+0.1
Arrhenius(A=(1.05605e+06,'cm^3/(mol*s)'), n=1.86, Ea=(232.9,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [db;doublebond] for rate rule [db_2H;mb_OC_Nd2] Euclidian distance = 2.23606797749979 family: 2+2_cycloaddition_Cd""")
H298 (kcal/mol) = 42.07
S298 (cal/mol*K) = -48.85
G298 (kcal/mol) = 56.62
! Template reaction: 2+2_cycloaddition_Cd ! Flux pairs: S(492), S(695); S(416), S(695); ! Estimated using template [db;doublebond] for rate rule [db_2H;mb_OC_Nd2] ! Euclidian distance = 2.23606797749979 ! family: 2+2_cycloaddition_Cd S(492)+S(416)=S(695) 1.056050e+06 1.860 55.664
1545. S(696) ⇔ S(492) + S(416) Cyclic_Ether_Formation
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.5+9.0+10.5+11.2
Arrhenius(A=(3.57916e+14,'s^-1'), n=-0.33125, Ea=(87.6317,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [R2OO_S;Y_rad_intra;OOR] Euclidian distance = 0 family: Cyclic_Ether_Formation""")
H298 (kcal/mol) = -89.63
S298 (cal/mol*K) = 23.83
G298 (kcal/mol) = -96.73
! Template reaction: Cyclic_Ether_Formation ! Flux pairs: S(696), S(416); S(696), S(492); ! Estimated using an average for rate rule [R2OO_S;Y_rad_intra;OOR] ! Euclidian distance = 0 ! family: Cyclic_Ether_Formation S(696)=S(492)+S(416) 3.579162e+14 -0.331 20.944
1546. S(697) ⇔ S(492) + S(416) Cyclic_Ether_Formation
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.8+8.9+10.6+11.4
Arrhenius(A=(6.92e+15,'s^-1'), n=-0.53, Ea=(101.839,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""From training reaction 29 used for R2OO_SCO;C_pri_rad_intra;OOR Exact match found for rate rule [R2OO_SCO;C_pri_rad_intra;OOR] Euclidian distance = 0 family: Cyclic_Ether_Formation""")
H298 (kcal/mol) = -56.50
S298 (cal/mol*K) = 24.44
G298 (kcal/mol) = -63.78
! Template reaction: Cyclic_Ether_Formation ! Flux pairs: S(697), S(416); S(697), S(492); ! From training reaction 29 used for R2OO_SCO;C_pri_rad_intra;OOR ! Exact match found for rate rule [R2OO_SCO;C_pri_rad_intra;OOR] ! Euclidian distance = 0 ! family: Cyclic_Ether_Formation S(697)=S(492)+S(416) 6.920000e+15 -0.530 24.340
1547. C2HO2(597) + S(515) ⇔ S(492) + S(416) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.8+5.7+5.6+5.6
Arrhenius(A=(2.42398e+06,'m^3/(mol*s)'), n=-0.233333, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C_sec_rad;Cmethyl_Csrad] for rate rule [C_rad/H/OneDeO;Cmethyl_Csrad] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 3.0 family: Disproportionation""")
H298 (kcal/mol) = -100.66
S298 (cal/mol*K) = -6.86
G298 (kcal/mol) = -98.61
! Template reaction: Disproportionation ! Estimated using template [C_sec_rad;Cmethyl_Csrad] for rate rule [C_rad/H/OneDeO;Cmethyl_Csrad] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 3.0 ! family: Disproportionation C2HO2(597)+S(515)=S(492)+S(416) 2.423978e+12 -0.233 0.000
1548. C2HO2(597) + S(516) ⇔ S(492) + S(416) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.3+3.1+4.2+5.0
Arrhenius(A=(7.85602e-17,'m^3/(mol*s)'), n=6.375, Ea=(-1.92464,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O_sec;C_rad/H/OneDe] for rate rule [O/H/OneDeC;C_rad/H/OneDeO] Euclidian distance = 2.23606797749979 family: H_Abstraction""")
H298 (kcal/mol) = -42.27
S298 (cal/mol*K) = 0.87
G298 (kcal/mol) = -42.53
! Template reaction: H_Abstraction ! Flux pairs: S(516), S(416); C2HO2(597), S(492); ! Estimated using template [O_sec;C_rad/H/OneDe] for rate rule [O/H/OneDeC;C_rad/H/OneDeO] ! Euclidian distance = 2.23606797749979 ! family: H_Abstraction C2HO2(597)+S(516)=S(492)+S(416) 7.856017e-11 6.375 -0.460
1549. S(492) + S(416) ⇔ S(698) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -45.2-20.0-11.6-7.5
Arrhenius(A=(1.3e+11,'cm^3/(mol*s)'), n=0, Ea=(481.22,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [R_R;O_rad/OneDe] for rate rule [Od_CO-NdNd;O_rad/OneDe] Euclidian distance = 3.0 family: R_Addition_MultipleBond""")
H298 (kcal/mol) = 115.01
S298 (cal/mol*K) = -27.31
G298 (kcal/mol) = 123.15
! Template reaction: R_Addition_MultipleBond ! Flux pairs: S(416), S(698); S(492), S(698); ! Estimated using template [R_R;O_rad/OneDe] for rate rule [Od_CO-NdNd;O_rad/OneDe] ! Euclidian distance = 3.0 ! family: R_Addition_MultipleBond S(492)+S(416)=S(698) 1.300000e+11 0.000 115.014
1550. S(492) + S(416) ⇔ S(699) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -17.4-6.1-2.4-0.5
Arrhenius(A=(1.3e+11,'cm^3/(mol*s)'), n=0, Ea=(215.197,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [CO_O;O_rad/OneDe] for rate rule [CO-NdNd_O;O_rad/OneDe] Euclidian distance = 1.0 family: R_Addition_MultipleBond""")
H298 (kcal/mol) = 51.43
S298 (cal/mol*K) = -34.69
G298 (kcal/mol) = 61.77
! Template reaction: R_Addition_MultipleBond ! Flux pairs: S(416), S(699); S(492), S(699); ! Estimated using template [CO_O;O_rad/OneDe] for rate rule [CO-NdNd_O;O_rad/OneDe] ! Euclidian distance = 1.0 ! family: R_Addition_MultipleBond S(492)+S(416)=S(699) 1.300000e+11 0.000 51.433
1551. S(700) ⇔ S(492) + S(416) Retroene
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.6+9.3+10.2+10.6
Arrhenius(A=(4.49307e+10,'s^-1'), n=0.382551, Ea=(48.7439,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0799311574974701, var=12.366847956955514, Tref=1000.0, N=34, correlation='Root_N-1R!H->C',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R!H->C Total Standard Deviation in ln(k): 7.250789573970193 Exact match found for rate rule [Root_N-1R!H->C] Euclidian distance = 0 Multiplied by reaction path degeneracy 3.0 family: Retroene""")
H298 (kcal/mol) = -70.77
S298 (cal/mol*K) = 34.15
G298 (kcal/mol) = -80.94
! Template reaction: Retroene ! Flux pairs: S(700), S(416); S(700), S(492); ! BM rule fitted to 2 training reactions at node Root_N-1R!H->C ! Total Standard Deviation in ln(k): 7.250789573970193 ! Exact match found for rate rule [Root_N-1R!H->C] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 3.0 ! family: Retroene S(700)=S(492)+S(416) 4.493070e+10 0.383 11.650
1552. S(701) ⇔ S(492) + S(416) Retroene
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.6+9.0+9.9+10.3
Arrhenius(A=(1.49769e+10,'s^-1'), n=0.382551, Ea=(43.6411,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0799311574974701, var=12.366847956955514, Tref=1000.0, N=34, correlation='Root_N-1R!H->C',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R!H->C Total Standard Deviation in ln(k): 7.250789573970193 Exact match found for rate rule [Root_N-1R!H->C] Euclidian distance = 0 family: Retroene""")
H298 (kcal/mol) = -75.77
S298 (cal/mol*K) = 31.89
G298 (kcal/mol) = -85.27
! Template reaction: Retroene ! Flux pairs: S(701), S(416); S(701), S(492); ! BM rule fitted to 2 training reactions at node Root_N-1R!H->C ! Total Standard Deviation in ln(k): 7.250789573970193 ! Exact match found for rate rule [Root_N-1R!H->C] ! Euclidian distance = 0 ! family: Retroene S(701)=S(492)+S(416) 1.497690e+10 0.383 10.430
1553. S(702) ⇔ S(492) + S(492) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -61.72
S298 (cal/mol*K) = 36.31
G298 (kcal/mol) = -72.54
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(702), S(492); S(702), S(492); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(702)=S(492)+S(492) 5.000000e+12 0.000 0.000
1554. S(703) ⇔ S(492) + S(492) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -68.05
S298 (cal/mol*K) = 23.30
G298 (kcal/mol) = -74.99
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(703), S(492); S(703), S(492); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(703)=S(492)+S(492) 5.000000e+12 0.000 0.000
1555. S(704) ⇔ S(492) + S(492) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -118.54
S298 (cal/mol*K) = 22.21
G298 (kcal/mol) = -125.16
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(704), S(492); S(704), S(492); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(704)=S(492)+S(492) 5.000000e+12 0.000 0.000
1556. S(492) + S(492) ⇔ S(705) 2+2_cycloaddition_CO
T/[K] 500100015002000
log10(k/[mole,m,s]) -31.4-13.5-7.3-4.1
Arrhenius(A=(1.1595e-07,'m^3/(mol*s)'), n=3.416, Ea=(322.616,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [CO;mb_CO] for rate rule [CO_Nd2;mb_CO_Nd2] Euclidian distance = 1.4142135623730951 family: 2+2_cycloaddition_CO""")
H298 (kcal/mol) = 50.73
S298 (cal/mol*K) = -46.13
G298 (kcal/mol) = 64.48
! Template reaction: 2+2_cycloaddition_CO ! Flux pairs: S(492), S(705); S(492), S(705); ! Estimated using template [CO;mb_CO] for rate rule [CO_Nd2;mb_CO_Nd2] ! Euclidian distance = 1.4142135623730951 ! family: 2+2_cycloaddition_CO S(492)+S(492)=S(705) 1.159500e-01 3.416 77.107
1557. S(492) + S(492) ⇔ S(706) 2+2_cycloaddition_CO
T/[K] 500100015002000
log10(k/[mole,m,s]) -31.4-13.5-7.3-4.1
Arrhenius(A=(1.1595e-07,'m^3/(mol*s)'), n=3.416, Ea=(322.616,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [CO;doublebond] for rate rule [CO_Nd2;mb_OC_Nd2] Euclidian distance = 2.23606797749979 family: 2+2_cycloaddition_CO""")
H298 (kcal/mol) = 10.10
S298 (cal/mol*K) = -36.91
G298 (kcal/mol) = 21.10
! Template reaction: 2+2_cycloaddition_CO ! Flux pairs: S(492), S(706); S(492), S(706); ! Estimated using template [CO;doublebond] for rate rule [CO_Nd2;mb_OC_Nd2] ! Euclidian distance = 2.23606797749979 ! family: 2+2_cycloaddition_CO S(492)+S(492)=S(706) 1.159500e-01 3.416 77.107
1558. C2HO2(597) + S(599) ⇔ S(492) + S(492) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.4+6.4+6.4
Arrhenius(A=(2.35e+12,'cm^3/(mol*s)','*|/',5), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [C_sec_rad;O_Csrad] for rate rule [C_rad/H/OneDeO;O_Csrad] Euclidian distance = 2.0 family: Disproportionation""")
H298 (kcal/mol) = -58.31
S298 (cal/mol*K) = -10.35
G298 (kcal/mol) = -55.23
! Template reaction: Disproportionation ! Flux pairs: C2HO2(597), S(492); S(599), S(492); ! Estimated using template [C_sec_rad;O_Csrad] for rate rule [C_rad/H/OneDeO;O_Csrad] ! Euclidian distance = 2.0 ! family: Disproportionation C2HO2(597)+S(599)=S(492)+S(492) 2.350000e+12 0.000 0.000
1559. C2HO2(597) + S(600) ⇔ S(492) + S(492) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.5+6.4+6.3+6.3
Arrhenius(A=(2.56e+07,'m^3/(mol*s)'), n=-0.35, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C_sec_rad;C/H/NdNd_Rrad] for rate rule [C_rad/H/OneDeO;C/H/NdNd_Orad] Euclidian distance = 2.23606797749979 family: Disproportionation""")
H298 (kcal/mol) = -63.07
S298 (cal/mol*K) = -8.65
G298 (kcal/mol) = -60.49
! Template reaction: Disproportionation ! Estimated using template [C_sec_rad;C/H/NdNd_Rrad] for rate rule [C_rad/H/OneDeO;C/H/NdNd_Orad] ! Euclidian distance = 2.23606797749979 ! family: Disproportionation C2HO2(597)+S(600)=S(492)+S(492) 2.560000e+13 -0.350 0.000
1560. S(707) ⇔ S(492) + S(492) Retroene
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.5+10.1+10.6+10.7
Arrhenius(A=(3.29914e+17,'s^-1'), n=-1.73308, Ea=(41.819,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.16692063000437535, var=8.814681701569807, Tref=1000.0, N=65, correlation='Root',), comment="""BM rule fitted to 2 training reactions at node Root Total Standard Deviation in ln(k): 6.371362717619001 Exact match found for rate rule [Root] Euclidian distance = 0 family: Retroene""")
H298 (kcal/mol) = -96.76
S298 (cal/mol*K) = 26.36
G298 (kcal/mol) = -104.62
! Template reaction: Retroene ! Flux pairs: S(707), S(492); S(707), S(492); ! BM rule fitted to 2 training reactions at node Root ! Total Standard Deviation in ln(k): 6.371362717619001 ! Exact match found for rate rule [Root] ! Euclidian distance = 0 ! family: Retroene S(707)=S(492)+S(492) 3.299140e+17 -1.733 9.995
1561. S(708) ⇔ S(492) + S(492) Retroene
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.6+5.6+7.5+8.4
Arrhenius(A=(3.29914e+17,'s^-1'), n=-1.73308, Ea=(128.944,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.16692063000437535, var=8.814681701569807, Tref=1000.0, N=65, correlation='Root',), comment="""BM rule fitted to 2 training reactions at node Root Total Standard Deviation in ln(k): 6.371362717619001 Exact match found for rate rule [Root] Euclidian distance = 0 family: Retroene""")
H298 (kcal/mol) = -28.43
S298 (cal/mol*K) = 32.04
G298 (kcal/mol) = -37.97
! Template reaction: Retroene ! Flux pairs: S(708), S(492); S(708), S(492); ! BM rule fitted to 2 training reactions at node Root ! Total Standard Deviation in ln(k): 6.371362717619001 ! Exact match found for rate rule [Root] ! Euclidian distance = 0 ! family: Retroene S(708)=S(492)+S(492) 3.299140e+17 -1.733 30.818
1562. O(T)(10) + C2H2O(286) ⇔ S(435) Birad_R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) -28.9-15.9-11.9-10.1
Arrhenius(A=(4.6077e+12,'m^3/(mol*s)'), n=-4.71803, Ea=(276.308,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""From training reaction 2 used for Y_rad;O_birad Exact match found for rate rule [Y_rad;O_birad] Euclidian distance = 0 family: Birad_R_Recombination""")
H298 (kcal/mol) = -107.13
S298 (cal/mol*K) = -35.59
G298 (kcal/mol) = -96.53
! Template reaction: Birad_R_Recombination ! Flux pairs: C2H2O(286), S(435); O(T)(10), S(435); ! From training reaction 2 used for Y_rad;O_birad ! Exact match found for rate rule [Y_rad;O_birad] ! Euclidian distance = 0 ! family: Birad_R_Recombination O(T)(10)+C2H2O(286)=S(435) 4.607704e+18 -4.718 66.039
1563. S(435) ⇔ S(497) Birad_recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) -7.4+4.5+8.4+10.4
Arrhenius(A=(2.18e+16,'s^-1'), n=0, Ea=(226.92,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R3_SS;Y_rad_out;Ypri_rad_out] for rate rule [R3_SS;O_rad;Opri_rad] Euclidian distance = 1.4142135623730951 family: Birad_recombination Ea raised from 224.9 to 226.9 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 53.75
S298 (cal/mol*K) = -2.90
G298 (kcal/mol) = 54.62
! Template reaction: Birad_recombination ! Flux pairs: S(435), S(497); ! Estimated using template [R3_SS;Y_rad_out;Ypri_rad_out] for rate rule [R3_SS;O_rad;Opri_rad] ! Euclidian distance = 1.4142135623730951 ! family: Birad_recombination ! Ea raised from 224.9 to 226.9 kJ/mol to match endothermicity of reaction. S(435)=S(497) 2.180000e+16 0.000 54.235
1564. S(435) ⇔ S(709) Intra_R_Add_Endocyclic
T/[K] 500100015002000
log10(k/[mole,m,s]) -8.2+2.6+6.3+8.1
Arrhenius(A=(1.31909e+12,'s^-1'), n=0.400725, Ea=(204.568,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R3_D;doublebond_intra;radadd_intra] for rate rule [R3_D;doublebond_intra;radadd_intra_O] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Intra_R_Add_Endocyclic Ea raised from 203.6 to 204.6 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 48.67
S298 (cal/mol*K) = 3.50
G298 (kcal/mol) = 47.62
! Template reaction: Intra_R_Add_Endocyclic ! Flux pairs: S(435), S(709); ! Estimated using template [R3_D;doublebond_intra;radadd_intra] for rate rule [R3_D;doublebond_intra;radadd_intra_O] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Intra_R_Add_Endocyclic ! Ea raised from 203.6 to 204.6 kJ/mol to match endothermicity of reaction. S(435)=S(709) 1.319087e+12 0.401 48.893
1565. H(6) + C2HO2(710) ⇔ S(435) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.9+8.4+8.2+8.0
Arrhenius(A=(8.15666e+12,'m^3/(mol*s)'), n=-1.49308, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.399348053434, var=9.35827249741, Tref=1000.0, N=6, correlation='Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_Sp-3R!H=2CCNNOO_N-3R!H->O',), comment="""BM rule fitted to 2 training reactions at node Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_Sp-3R!H=2CCNNOO_N-3R!H->O Total Standard Deviation in ln(k): 7.13613102162 Exact match found for rate rule [Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_Sp-3R!H=2CCNNOO_N-3R!H->O] Euclidian distance = 0 family: R_Recombination""")
H298 (kcal/mol) = -111.20
S298 (cal/mol*K) = -28.81
G298 (kcal/mol) = -102.61
! Template reaction: R_Recombination ! Flux pairs: C2HO2(710), S(435); H(6), S(435); ! BM rule fitted to 2 training reactions at node Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_Sp-3R!H=2CCNNOO_N-3R!H->O ! Total Standard Deviation in ln(k): 7.13613102162 ! Exact match found for rate rule [Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_Sp-3R!H=2CCNNOO_N-3R!H->O] ! Euclidian distance = 0 ! family: R_Recombination H(6)+C2HO2(710)=S(435) 8.156660e+18 -1.493 0.000
1566. S(711) ⇔ S(435) intra_H_migration
T/[K] 500100015002000
log10(k/[mole,m,s]) -9.3+1.5+5.3+7.3
Arrhenius(A=(6718.85,'s^-1'), n=2.58467, Ea=(192.129,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R3H_DS;Cd_rad_out_singleH;XH_out] for rate rule [R3H_DS;Cd_rad_out_singleH;O_H_out] Euclidian distance = 1.0 family: intra_H_migration""")
H298 (kcal/mol) = -10.64
S298 (cal/mol*K) = -3.44
G298 (kcal/mol) = -9.62
! Template reaction: intra_H_migration ! Flux pairs: S(711), S(435); ! Estimated using template [R3H_DS;Cd_rad_out_singleH;XH_out] for rate rule [R3H_DS;Cd_rad_out_singleH;O_H_out] ! Euclidian distance = 1.0 ! family: intra_H_migration S(711)=S(435) 6.718852e+03 2.585 45.920
1567. CO2(115) + CH2(T)(8) ⇔ S(435) Birad_R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.0+2.8+3.6+4.1
Arrhenius(A=(3.22604e+07,'m^3/(mol*s)'), n=-0.594572, Ea=(56.8079,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Y_rad;Birad] Euclidian distance = 0 family: Birad_R_Recombination""")
H298 (kcal/mol) = -110.34
S298 (cal/mol*K) = -40.50
G298 (kcal/mol) = -98.27
! Template reaction: Birad_R_Recombination ! Flux pairs: CO2(115), S(435); CH2(T)(8), S(435); ! Estimated using an average for rate rule [Y_rad;Birad] ! Euclidian distance = 0 ! family: Birad_R_Recombination CO2(115)+CH2(T)(8)=S(435) 3.226042e+13 -0.595 13.577
1568. S(435) ⇔ S(712) Intra_R_Add_Endocyclic
T/[K] 500100015002000
log10(k/[mole,m,s]) -28.8-7.9-0.8+2.7
Arrhenius(A=(2.29014e+11,'s^-1'), n=0.514092, Ea=(397.473,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R3_linear;multiplebond_intra;radadd_intra] for rate rule [R3_CO;carbonyl_intra;radadd_intra_O] Euclidian distance = 1.7320508075688772 family: Intra_R_Add_Endocyclic Ea raised from 396.2 to 397.5 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 94.70
S298 (cal/mol*K) = 3.90
G298 (kcal/mol) = 93.53
! Template reaction: Intra_R_Add_Endocyclic ! Flux pairs: S(435), S(712); ! Estimated using template [R3_linear;multiplebond_intra;radadd_intra] for rate rule [R3_CO;carbonyl_intra;radadd_intra_O] ! Euclidian distance = 1.7320508075688772 ! family: Intra_R_Add_Endocyclic ! Ea raised from 396.2 to 397.5 kJ/mol to match endothermicity of reaction. S(435)=S(712) 2.290140e+11 0.514 94.998
1570. CH3(5) + S(713) ⇔ methane(1) + S(435) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.2+6.1+6.0+6.0
Arrhenius(A=(1.81139e+07,'m^3/(mol*s)'), n=-0.391667, Ea=(-0.0453267,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cs_rad;Cmethyl_Csrad] for rate rule [C_methyl;Cmethyl_Csrad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 3.0 family: Disproportionation""")
H298 (kcal/mol) = -110.39
S298 (cal/mol*K) = -13.71
G298 (kcal/mol) = -106.30
! Template reaction: Disproportionation ! Flux pairs: CH3(5), methane(1); S(713), S(435); ! Estimated using template [Cs_rad;Cmethyl_Csrad] for rate rule [C_methyl;Cmethyl_Csrad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 3.0 ! family: Disproportionation CH3(5)+S(713)=methane(1)+S(435) 1.811391e+13 -0.392 -0.011
1571. CH3(5) + S(714) ⇔ methane(1) + S(435) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.6+5.8+5.9+5.9
Arrhenius(A=(3.39715e+06,'m^3/(mol*s)'), n=-0.157081, Ea=(4.79603,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cs_rad;XH_s_Rrad] for rate rule [C_methyl;XH_s_Rrad] Euclidian distance = 1.0 family: Disproportionation""")
H298 (kcal/mol) = -112.06
S298 (cal/mol*K) = -14.74
G298 (kcal/mol) = -107.67
! Template reaction: Disproportionation ! Estimated using template [Cs_rad;XH_s_Rrad] for rate rule [C_methyl;XH_s_Rrad] ! Euclidian distance = 1.0 ! family: Disproportionation CH3(5)+S(714)=methane(1)+S(435) 3.397145e+12 -0.157 1.146
1572. CH3(5) + S(421) ⇔ methane(1) + S(435) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.1+4.1+4.9+5.4
Arrhenius(A=(820000,'cm^3/(mol*s)'), n=1.87, Ea=(27.6981,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""From training reaction 693 used for O/H/OneDeC;C_methyl Exact match found for rate rule [O/H/OneDeC;C_methyl] Euclidian distance = 0 family: H_Abstraction""")
H298 (kcal/mol) = -6.92
S298 (cal/mol*K) = -6.79
G298 (kcal/mol) = -4.90
! Template reaction: H_Abstraction ! Flux pairs: S(421), S(435); CH3(5), methane(1); ! From training reaction 693 used for O/H/OneDeC;C_methyl ! Exact match found for rate rule [O/H/OneDeC;C_methyl] ! Euclidian distance = 0 ! family: H_Abstraction CH3(5)+S(421)=methane(1)+S(435) 8.200000e+05 1.870 6.620
1573. CH3(5) + S(715) ⇔ methane(1) + S(435) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.6+6.5+6.4+6.4
Arrhenius(A=(1.69258e+07,'m^3/(mol*s)'), n=-0.25, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cs_rad;O_Csrad] for rate rule [C_methyl;O_Csrad] Euclidian distance = 1.0 family: Disproportionation""")
H298 (kcal/mol) = -107.30
S298 (cal/mol*K) = -16.44
G298 (kcal/mol) = -102.40
! Template reaction: Disproportionation ! Flux pairs: CH3(5), methane(1); S(715), S(435); ! Estimated using template [Cs_rad;O_Csrad] for rate rule [C_methyl;O_Csrad] ! Euclidian distance = 1.0 ! family: Disproportionation CH3(5)+S(715)=methane(1)+S(435) 1.692576e+13 -0.250 0.000
1575. HO2(7) + C2HO2(710) ⇔ oxygen(2) + S(435) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.4+5.1+4.9+4.9
Arrhenius(A=(49497.5,'m^3/(mol*s)'), n=0, Ea=(-6.8513,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Orad_O_H;Y_rad] for rate rule [Orad_O_H;Cd_rad] Euclidian distance = 1.0 family: H_Abstraction""")
H298 (kcal/mol) = -59.53
S298 (cal/mol*K) = -7.11
G298 (kcal/mol) = -57.41
! Template reaction: H_Abstraction ! Flux pairs: HO2(7), oxygen(2); C2HO2(710), S(435); ! Estimated using template [Orad_O_H;Y_rad] for rate rule [Orad_O_H;Cd_rad] ! Euclidian distance = 1.0 ! family: H_Abstraction HO2(7)+C2HO2(710)=oxygen(2)+S(435) 4.949747e+10 0.000 -1.637
1576. oxygen(2) + S(435) ⇔ S(716) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -28.4-11.2-5.2-2.1
Arrhenius(A=(0.000167406,'m^3/(mol*s)'), n=2.98833, Ea=(313.018,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Cd_R;O2b] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond Ea raised from 309.9 to 313.0 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 74.08
S298 (cal/mol*K) = -19.85
G298 (kcal/mol) = 79.99
! Template reaction: R_Addition_MultipleBond ! Flux pairs: oxygen(2), S(716); S(435), S(716); ! Estimated using an average for rate rule [Cd_R;O2b] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: R_Addition_MultipleBond ! Ea raised from 309.9 to 313.0 kJ/mol to match endothermicity of reaction. oxygen(2)+S(435)=S(716) 1.674057e+02 2.988 74.813
1577. oxygen(2) + S(435) ⇔ S(717) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -27.2-10.5-4.8-1.8
Arrhenius(A=(0.000167406,'m^3/(mol*s)'), n=2.98833, Ea=(301.184,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Cds_Cds;O2b] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond Ea raised from 298.1 to 301.2 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 71.24
S298 (cal/mol*K) = -19.00
G298 (kcal/mol) = 76.90
! Template reaction: R_Addition_MultipleBond ! Flux pairs: oxygen(2), S(717); S(435), S(717); ! Estimated using an average for rate rule [Cds_Cds;O2b] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: R_Addition_MultipleBond ! Ea raised from 298.1 to 301.2 kJ/mol to match endothermicity of reaction. oxygen(2)+S(435)=S(717) 1.674057e+02 2.988 71.985
1578. oxygen(2) + S(435) ⇔ S(602) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.3+6.6+6.7+6.7
Arrhenius(A=(7.24e+06,'m^3/(mol*s)'), n=-5.80997e-08, Ea=(5.40487,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.1368631905, Tref=1000.0, N=1, correlation='Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Sp-4R!H-2R_N-2R->C',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Sp-4R!H-2R_N-2R->C Total Standard Deviation in ln(k): 11.5401827615 Exact match found for rate rule [Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Sp-4R!H-2R_N-2R->C] Euclidian distance = 0 Multiplied by reaction path degeneracy 4.0 family: R_Recombination""")
H298 (kcal/mol) = -0.87
S298 (cal/mol*K) = -27.52
G298 (kcal/mol) = 7.33
! Template reaction: R_Recombination ! Flux pairs: S(435), S(602); oxygen(2), S(602); ! BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Sp-4R!H-2R_N-2R->C ! Total Standard Deviation in ln(k): 11.5401827615 ! Exact match found for rate rule [Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Sp-4R!H-2R_N-2R->C] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 4.0 ! family: R_Recombination oxygen(2)+S(435)=S(602) 7.240000e+12 -0.000 1.292
1579. oxygen(2) + S(435) ⇔ S(718) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -47.3-20.5-11.3-6.6
Arrhenius(A=(0.000334811,'m^3/(mol*s)'), n=2.98833, Ea=(497.08,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R_R;O2b] for rate rule [Od_R;O2b] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 4.0 family: R_Addition_MultipleBond Ea raised from 492.9 to 497.1 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 117.81
S298 (cal/mol*K) = -16.36
G298 (kcal/mol) = 122.69
! Template reaction: R_Addition_MultipleBond ! Flux pairs: oxygen(2), S(718); S(435), S(718); ! Estimated using template [R_R;O2b] for rate rule [Od_R;O2b] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 4.0 ! family: R_Addition_MultipleBond ! Ea raised from 492.9 to 497.1 kJ/mol to match endothermicity of reaction. oxygen(2)+S(435)=S(718) 3.348115e+02 2.988 118.805
1580. oxygen(2) + S(435) ⇔ S(719) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.3+6.4+6.4+6.5
Arrhenius(A=(203262,'m^3/(mol*s)'), n=0.35323, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.0148472730165, var=2.75207767881, Tref=1000.0, N=9, correlation='Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-4R!H-R',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-4R!H-R Total Standard Deviation in ln(k): 3.36303735057 Exact match found for rate rule [Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-4R!H-R] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: R_Recombination""")
H298 (kcal/mol) = -22.78
S298 (cal/mol*K) = -32.31
G298 (kcal/mol) = -13.15
! Template reaction: R_Recombination ! Flux pairs: S(435), S(719); oxygen(2), S(719); ! BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-4R!H-R ! Total Standard Deviation in ln(k): 3.36303735057 ! Exact match found for rate rule [Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-4R!H-R] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: R_Recombination oxygen(2)+S(435)=S(719) 2.032620e+11 0.353 0.000
1581. S(720) ⇔ CH2O(25) + S(435) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -95.02
S298 (cal/mol*K) = 24.19
G298 (kcal/mol) = -102.22
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(720), S(435); S(720), CH2O(25); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(720)=CH2O(25)+S(435) 5.000000e+12 0.000 0.000
1582. S(721) ⇔ CH2O(25) + S(435) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -94.97
S298 (cal/mol*K) = 19.44
G298 (kcal/mol) = -100.76
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(721), S(435); S(721), CH2O(25); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(721)=CH2O(25)+S(435) 5.000000e+12 0.000 0.000
1583. S(722) ⇔ CH2O(25) + S(435) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -93.38
S298 (cal/mol*K) = 21.94
G298 (kcal/mol) = -99.92
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(722), S(435); S(722), CH2O(25); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(722)=CH2O(25)+S(435) 5.000000e+12 0.000 0.000
1584. S(723) ⇔ CH2O(25) + S(435) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -96.54
S298 (cal/mol*K) = 20.08
G298 (kcal/mol) = -102.52
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(723), S(435); S(723), CH2O(25); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(723)=CH2O(25)+S(435) 5.000000e+12 0.000 0.000
1585. CH2O(25) + S(435) ⇔ S(724) 2+2_cycloaddition_Cd
T/[K] 500100015002000
log10(k/[mole,m,s]) -19.3-6.6-2.2+0.1
Arrhenius(A=(1.05605e+06,'cm^3/(mol*s)'), n=1.86, Ea=(232.9,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [db;doublebond] for rate rule [db_2H;mb_CO_2H] Euclidian distance = 2.23606797749979 family: 2+2_cycloaddition_Cd""")
H298 (kcal/mol) = 30.22
S298 (cal/mol*K) = -35.25
G298 (kcal/mol) = 40.72
! Template reaction: 2+2_cycloaddition_Cd ! Flux pairs: CH2O(25), S(724); S(435), S(724); ! Estimated using template [db;doublebond] for rate rule [db_2H;mb_CO_2H] ! Euclidian distance = 2.23606797749979 ! family: 2+2_cycloaddition_Cd CH2O(25)+S(435)=S(724) 1.056050e+06 1.860 55.664
1586. CH2O(25) + S(435) ⇔ S(725) 2+2_cycloaddition_Cd
T/[K] 500100015002000
log10(k/[mole,m,s]) -19.3-6.6-2.2+0.1
Arrhenius(A=(1.05605e+06,'cm^3/(mol*s)'), n=1.86, Ea=(232.9,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [db;doublebond] for rate rule [db_2H;mb_OC_2H] Euclidian distance = 2.23606797749979 family: 2+2_cycloaddition_Cd""")
H298 (kcal/mol) = 32.33
S298 (cal/mol*K) = -40.62
G298 (kcal/mol) = 44.43
! Template reaction: 2+2_cycloaddition_Cd ! Flux pairs: CH2O(25), S(725); S(435), S(725); ! Estimated using template [db;doublebond] for rate rule [db_2H;mb_OC_2H] ! Euclidian distance = 2.23606797749979 ! family: 2+2_cycloaddition_Cd CH2O(25)+S(435)=S(725) 1.056050e+06 1.860 55.664
1587. CHO(34) + S(713) ⇔ CH2O(25) + S(435) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.9+7.8+7.7+7.7
Arrhenius(A=(5.97286e+08,'m^3/(mol*s)'), n=-0.34, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Y_rad;Cmethyl_Csrad] + [CO_pri_rad;XH_s_Rrad] for rate rule [CO_pri_rad;Cmethyl_Csrad] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 3.0 family: Disproportionation""")
H298 (kcal/mol) = -94.03
S298 (cal/mol*K) = -13.18
G298 (kcal/mol) = -90.10
! Template reaction: Disproportionation ! Flux pairs: CHO(34), S(435); S(713), CH2O(25); ! Estimated using average of templates [Y_rad;Cmethyl_Csrad] + [CO_pri_rad;XH_s_Rrad] for rate rule [CO_pri_rad;Cmethyl_Csrad] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 3.0 ! family: Disproportionation CHO(34)+S(713)=CH2O(25)+S(435) 5.972864e+14 -0.340 0.000
1588. CHO(34) + S(714) ⇔ CH2O(25) + S(435) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.3+8.3+8.3+8.3
Arrhenius(A=(1.81e+14,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using an average for rate rule [CO_pri_rad;XH_s_Rrad] Euclidian distance = 0 family: Disproportionation""")
H298 (kcal/mol) = -95.70
S298 (cal/mol*K) = -14.21
G298 (kcal/mol) = -91.46
! Template reaction: Disproportionation ! Estimated using an average for rate rule [CO_pri_rad;XH_s_Rrad] ! Euclidian distance = 0 ! family: Disproportionation CHO(34)+S(714)=CH2O(25)+S(435) 1.810000e+14 0.000 0.000
1589. CH3O(36) + C2HO2(710) ⇔ CH2O(25) + S(435) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.5+7.5+7.5+7.5
Arrhenius(A=(3.01e+13,'cm^3/(mol*s)','*|/',2.5), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 63 used for Cd_pri_rad;O_Csrad Exact match found for rate rule [Cd_pri_rad;O_Csrad] Euclidian distance = 0 family: Disproportionation""")
H298 (kcal/mol) = -79.72
S298 (cal/mol*K) = -8.13
G298 (kcal/mol) = -77.29
! Template reaction: Disproportionation ! From training reaction 63 used for Cd_pri_rad;O_Csrad ! Exact match found for rate rule [Cd_pri_rad;O_Csrad] ! Euclidian distance = 0 ! family: Disproportionation CH3O(36)+C2HO2(710)=CH2O(25)+S(435) 3.010000e+13 0.000 0.000
1590. CH3O(17) + C2HO2(710) ⇔ CH2O(25) + S(435) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+6.6+6.4+6.3
Arrhenius(A=(4.56e+14,'cm^3/(mol*s)','*|/',1.5), n=-0.7, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [Cd_pri_rad;Cmethyl_Rrad] for rate rule [Cd_pri_rad;Cmethyl_Orad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 3.0 family: Disproportionation""")
H298 (kcal/mol) = -87.48
S298 (cal/mol*K) = -7.75
G298 (kcal/mol) = -85.17
! Template reaction: Disproportionation ! Estimated using template [Cd_pri_rad;Cmethyl_Rrad] for rate rule [Cd_pri_rad;Cmethyl_Orad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 3.0 ! family: Disproportionation CH3O(17)+C2HO2(710)=CH2O(25)+S(435) 4.560000e+14 -0.700 0.000
1591. CH2O(25) + S(435) ⇔ CHO(34) + S(421) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -3.3+1.3+3.2+4.4
Arrhenius(A=(1.30506e-11,'m^3/(mol*s)'), n=5.0895, Ea=(58.6901,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [X_H;O_rad/Cd] + [CO_pri;O_rad/OneDe] for rate rule [CO_pri;O_rad/Cd] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 4.0 family: H_Abstraction""")
H298 (kcal/mol) = -9.44
S298 (cal/mol*K) = 6.26
G298 (kcal/mol) = -11.30
! Template reaction: H_Abstraction ! Flux pairs: S(435), S(421); CH2O(25), CHO(34); ! Estimated using average of templates [X_H;O_rad/Cd] + [CO_pri;O_rad/OneDe] for rate rule [CO_pri;O_rad/Cd] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 4.0 ! family: H_Abstraction CH2O(25)+S(435)=CHO(34)+S(421) 1.305056e-05 5.089 14.027
1592. CH2O(25) + S(435) ⇔ S(726) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -7.0-0.8+1.3+2.3
Arrhenius(A=(2.6e+11,'cm^3/(mol*s)'), n=0, Ea=(118.82,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [R_R;O_rad/OneDe] for rate rule [Od_CO-HH;O_rad/OneDe] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond Ea raised from 113.0 to 118.8 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 27.01
S298 (cal/mol*K) = -32.33
G298 (kcal/mol) = 36.65
! Template reaction: R_Addition_MultipleBond ! Flux pairs: S(435), S(726); CH2O(25), S(726); ! Estimated using template [R_R;O_rad/OneDe] for rate rule [Od_CO-HH;O_rad/OneDe] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 2.0 ! family: R_Addition_MultipleBond ! Ea raised from 113.0 to 118.8 kJ/mol to match endothermicity of reaction. CH2O(25)+S(435)=S(726) 2.600000e+11 0.000 28.399
1593. CH2O(25) + S(435) ⇔ S(727) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.9+2.3+3.3+3.8
Arrhenius(A=(2.6e+11,'cm^3/(mol*s)'), n=0, Ea=(60.12,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""From training reaction 2758 used for CO-HH_O;O_rad/OneDe Exact match found for rate rule [CO-HH_O;O_rad/OneDe] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond""")
H298 (kcal/mol) = -6.28
S298 (cal/mol*K) = -32.02
G298 (kcal/mol) = 3.26
! Template reaction: R_Addition_MultipleBond ! Flux pairs: S(435), S(727); CH2O(25), S(727); ! From training reaction 2758 used for CO-HH_O;O_rad/OneDe ! Exact match found for rate rule [CO-HH_O;O_rad/OneDe] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: R_Addition_MultipleBond CH2O(25)+S(435)=S(727) 2.600000e+11 0.000 14.369
1594. S(728) ⇔ CH2O(25) + S(435) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -94.96
S298 (cal/mol*K) = 24.06
G298 (kcal/mol) = -102.13
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(728), S(435); S(728), CH2O(25); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(728)=CH2O(25)+S(435) 5.000000e+12 0.000 0.000
1595. S(729) ⇔ CH2O(25) + S(435) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -145.70
S298 (cal/mol*K) = 21.16
G298 (kcal/mol) = -152.01
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(729), S(435); S(729), CH2O(25); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(729)=CH2O(25)+S(435) 5.000000e+12 0.000 0.000
1596. CH2O(25) + S(435) ⇔ S(730) 2+2_cycloaddition_CO
T/[K] 500100015002000
log10(k/[mole,m,s]) -32.7-13.9-7.4-4.0
Arrhenius(A=(4.638e-07,'m^3/(mol*s)'), n=3.416, Ea=(341.115,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [CO;mb_CO] for rate rule [CO_2H;mb_CO] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: 2+2_cycloaddition_CO Ea raised from 335.8 to 341.1 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 80.27
S298 (cal/mol*K) = -40.37
G298 (kcal/mol) = 92.30
! Template reaction: 2+2_cycloaddition_CO ! Flux pairs: S(435), S(730); CH2O(25), S(730); ! Estimated using template [CO;mb_CO] for rate rule [CO_2H;mb_CO] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: 2+2_cycloaddition_CO ! Ea raised from 335.8 to 341.1 kJ/mol to match endothermicity of reaction. CH2O(25)+S(435)=S(730) 4.638000e-01 3.416 81.529
1597. CH2O(25) + S(435) ⇔ S(731) 2+2_cycloaddition_CO
T/[K] 500100015002000
log10(k/[mole,m,s]) -30.8-12.9-6.7-3.5
Arrhenius(A=(4.638e-07,'m^3/(mol*s)'), n=3.416, Ea=(322.616,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [CO;doublebond] for rate rule [CO_2H;mb_OC] Euclidian distance = 1.4142135623730951 Multiplied by reaction path degeneracy 2.0 family: 2+2_cycloaddition_CO""")
H298 (kcal/mol) = 30.97
S298 (cal/mol*K) = -39.28
G298 (kcal/mol) = 42.67
! Template reaction: 2+2_cycloaddition_CO ! Flux pairs: S(435), S(731); CH2O(25), S(731); ! Estimated using template [CO;doublebond] for rate rule [CO_2H;mb_OC] ! Euclidian distance = 1.4142135623730951 ! Multiplied by reaction path degeneracy 2.0 ! family: 2+2_cycloaddition_CO CH2O(25)+S(435)=S(731) 4.638000e-01 3.416 77.107
1598. CHO(34) + S(715) ⇔ CH2O(25) + S(435) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.3+8.3+8.3+8.3
Arrhenius(A=(1.81e+14,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 64 used for CO_pri_rad;O_Csrad Exact match found for rate rule [CO_pri_rad;O_Csrad] Euclidian distance = 0 family: Disproportionation""")
H298 (kcal/mol) = -90.94
S298 (cal/mol*K) = -15.91
G298 (kcal/mol) = -86.20
! Template reaction: Disproportionation ! Flux pairs: CHO(34), S(435); S(715), CH2O(25); ! From training reaction 64 used for CO_pri_rad;O_Csrad ! Exact match found for rate rule [CO_pri_rad;O_Csrad] ! Euclidian distance = 0 ! family: Disproportionation CHO(34)+S(715)=CH2O(25)+S(435) 1.810000e+14 0.000 0.000
1600. CH2O(25) + S(435) ⇔ S(732) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.0+3.3+4.3+4.9
Arrhenius(A=(54.3214,'cm^3/(mol*s)','*|/',1.1507), n=3.00879, Ea=(27.5684,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R_R;CsJ-COHH] for rate rule [Od_CO-HH;CsJ-COHH] Euclidian distance = 3.0 family: R_Addition_MultipleBond""")
H298 (kcal/mol) = -0.32
S298 (cal/mol*K) = -32.54
G298 (kcal/mol) = 9.38
! Template reaction: R_Addition_MultipleBond ! Flux pairs: S(435), S(732); CH2O(25), S(732); ! Estimated using template [R_R;CsJ-COHH] for rate rule [Od_CO-HH;CsJ-COHH] ! Euclidian distance = 3.0 ! family: R_Addition_MultipleBond CH2O(25)+S(435)=S(732) 5.432140e+01 3.009 6.589
1601. CH2O(25) + S(435) ⇔ S(733) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.0+3.3+4.3+4.9
Arrhenius(A=(54.3214,'cm^3/(mol*s)','*|/',1.1507), n=3.00879, Ea=(27.5684,'kJ/mol'), T0=(1,'K'), comment="""From training reaction 2 used for CO-HH_O;CsJ-COHH Exact match found for rate rule [CO-HH_O;CsJ-COHH] Euclidian distance = 0 family: R_Addition_MultipleBond""")
H298 (kcal/mol) = -5.56
S298 (cal/mol*K) = -30.22
G298 (kcal/mol) = 3.44
! Template reaction: R_Addition_MultipleBond ! Flux pairs: S(435), S(733); CH2O(25), S(733); ! From training reaction 2 used for CO-HH_O;CsJ-COHH ! Exact match found for rate rule [CO-HH_O;CsJ-COHH] ! Euclidian distance = 0 ! family: R_Addition_MultipleBond CH2O(25)+S(435)=S(733) 5.432140e+01 3.009 6.589
1602. OH(D)(9) + S(713) ⇔ H2O(35) + S(435) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.9+7.9+7.9+7.9
Arrhenius(A=(7.23e+13,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 13 used for O_pri_rad;Cmethyl_Csrad Exact match found for rate rule [O_pri_rad;Cmethyl_Csrad] Euclidian distance = 0 Multiplied by reaction path degeneracy 3.0 family: Disproportionation""")
H298 (kcal/mol) = -124.34
S298 (cal/mol*K) = -10.68
G298 (kcal/mol) = -121.15
! Template reaction: Disproportionation ! Flux pairs: OH(D)(9), H2O(35); S(713), S(435); ! From training reaction 13 used for O_pri_rad;Cmethyl_Csrad ! Exact match found for rate rule [O_pri_rad;Cmethyl_Csrad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 3.0 ! family: Disproportionation OH(D)(9)+S(713)=H2O(35)+S(435) 7.230000e+13 0.000 0.000
1603. OH(D)(9) + S(714) ⇔ H2O(35) + S(435) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.8+6.9+7.0
Arrhenius(A=(78682.3,'m^3/(mol*s)'), n=0.666667, Ea=(2.52435,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [O_pri_rad;XH_s_Rrad] Euclidian distance = 0 family: Disproportionation""")
H298 (kcal/mol) = -126.01
S298 (cal/mol*K) = -11.72
G298 (kcal/mol) = -122.52
! Template reaction: Disproportionation ! Estimated using an average for rate rule [O_pri_rad;XH_s_Rrad] ! Euclidian distance = 0 ! family: Disproportionation OH(D)(9)+S(714)=H2O(35)+S(435) 7.868228e+10 0.667 0.603
1604. OH(D)(9) + S(421) ⇔ H2O(35) + S(435) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.6+6.1+6.5+6.7
Arrhenius(A=(1.2e+06,'cm^3/(mol*s)'), n=2, Ea=(-1.046,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""From training reaction 692 used for O/H/OneDeC;O_pri_rad Exact match found for rate rule [O/H/OneDeC;O_pri_rad] Euclidian distance = 0 family: H_Abstraction""")
H298 (kcal/mol) = -20.88
S298 (cal/mol*K) = -3.77
G298 (kcal/mol) = -19.75
! Template reaction: H_Abstraction ! Flux pairs: S(421), S(435); OH(D)(9), H2O(35); ! From training reaction 692 used for O/H/OneDeC;O_pri_rad ! Exact match found for rate rule [O/H/OneDeC;O_pri_rad] ! Euclidian distance = 0 ! family: H_Abstraction OH(D)(9)+S(421)=H2O(35)+S(435) 1.200000e+06 2.000 -0.250
1605. OH(D)(9) + S(715) ⇔ H2O(35) + S(435) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.4+7.4+7.4+7.4
Arrhenius(A=(2.41e+13,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 65 used for O_pri_rad;O_Csrad Exact match found for rate rule [O_pri_rad;O_Csrad] Euclidian distance = 0 family: Disproportionation""")
H298 (kcal/mol) = -121.26
S298 (cal/mol*K) = -13.42
G298 (kcal/mol) = -117.26
! Template reaction: Disproportionation ! Flux pairs: OH(D)(9), H2O(35); S(715), S(435); ! From training reaction 65 used for O_pri_rad;O_Csrad ! Exact match found for rate rule [O_pri_rad;O_Csrad] ! Euclidian distance = 0 ! family: Disproportionation OH(D)(9)+S(715)=H2O(35)+S(435) 2.410000e+13 0.000 0.000
1607. S(713) + C2H5(58) ⇔ S(435) + CC(14) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.9+6.8+6.7+6.7
Arrhenius(A=(6.9e+13,'cm^3/(mol*s)','*|/',1.1), n=-0.35, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 6 used for C_rad/H2/Cs;Cmethyl_Csrad Exact match found for rate rule [C_rad/H2/Cs;Cmethyl_Csrad] Euclidian distance = 0 Multiplied by reaction path degeneracy 3.0 family: Disproportionation""")
H298 (kcal/mol) = -106.68
S298 (cal/mol*K) = -16.60
G298 (kcal/mol) = -101.73
! Template reaction: Disproportionation ! Flux pairs: C2H5(58), CC(14); S(713), S(435); ! From training reaction 6 used for C_rad/H2/Cs;Cmethyl_Csrad ! Exact match found for rate rule [C_rad/H2/Cs;Cmethyl_Csrad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 3.0 ! family: Disproportionation S(713)+C2H5(58)=S(435)+CC(14) 6.900000e+13 -0.350 0.000
1608. S(714) + C2H5(58) ⇔ S(435) + CC(14) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.6+5.9+6.0+6.0
Arrhenius(A=(2.30677e+06,'m^3/(mol*s)'), n=-0.07, Ea=(5.0208,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C_rad/H2/Cs;XH_s_Rrad] Euclidian distance = 0 family: Disproportionation""")
H298 (kcal/mol) = -108.35
S298 (cal/mol*K) = -17.63
G298 (kcal/mol) = -103.09
! Template reaction: Disproportionation ! Estimated using an average for rate rule [C_rad/H2/Cs;XH_s_Rrad] ! Euclidian distance = 0 ! family: Disproportionation S(714)+C2H5(58)=S(435)+CC(14) 2.306766e+12 -0.070 1.200
1609. S(421) + C2H5(58) ⇔ S(435) + CC(14) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.1+3.4+4.4+5.1
Arrhenius(A=(2.77972e-09,'m^3/(mol*s)'), n=4.29917, Ea=(18.7827,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [O_sec;C_rad/H2/Cs\H3] + [O/H/OneDeC;C_pri_rad] for rate rule [O/H/OneDeC;C_rad/H2/Cs\H3] Euclidian distance = 2.0 family: H_Abstraction""")
H298 (kcal/mol) = -3.21
S298 (cal/mol*K) = -9.69
G298 (kcal/mol) = -0.33
! Template reaction: H_Abstraction ! Flux pairs: S(421), S(435); C2H5(58), CC(14); ! Estimated using average of templates [O_sec;C_rad/H2/Cs\H3] + [O/H/OneDeC;C_pri_rad] for rate rule [O/H/OneDeC;C_rad/H2/Cs\H3] ! Euclidian distance = 2.0 ! family: H_Abstraction S(421)+C2H5(58)=S(435)+CC(14) 2.779717e-03 4.299 4.489
1610. S(715) + C2H5(58) ⇔ S(435) + CC(14) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.4+6.4+6.4
Arrhenius(A=(2.41e+12,'cm^3/(mol*s)','*|/',5), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 58 used for C_rad/H2/Cs;O_Csrad Exact match found for rate rule [C_rad/H2/Cs;O_Csrad] Euclidian distance = 0 family: Disproportionation""")
H298 (kcal/mol) = -103.59
S298 (cal/mol*K) = -19.34
G298 (kcal/mol) = -97.83
! Template reaction: Disproportionation ! Flux pairs: C2H5(58), CC(14); S(715), S(435); ! From training reaction 58 used for C_rad/H2/Cs;O_Csrad ! Exact match found for rate rule [C_rad/H2/Cs;O_Csrad] ! Euclidian distance = 0 ! family: Disproportionation S(715)+C2H5(58)=S(435)+CC(14) 2.410000e+12 0.000 0.000
1612. S(406) ⇔ O(T)(10) + S(492) Cyclic_Ether_Formation
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.5+5.7+8.2+9.5
Arrhenius(A=(2.30161e+09,'s^-1'), n=1.08, Ea=(131.587,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [R2OO_S;Y_rad_intra;OOJ] Euclidian distance = 0 family: Cyclic_Ether_Formation""")
H298 (kcal/mol) = 5.88
S298 (cal/mol*K) = 18.07
G298 (kcal/mol) = 0.50
! Template reaction: Cyclic_Ether_Formation ! Flux pairs: S(406), O(T)(10); S(406), S(492); ! Estimated using an average for rate rule [R2OO_S;Y_rad_intra;OOJ] ! Euclidian distance = 0 ! family: Cyclic_Ether_Formation S(406)=O(T)(10)+S(492) 2.301608e+09 1.080 31.450
1613. O(T)(10) + S(492) ⇔ OH(D)(9) + C2HO2(597) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.5+5.0+6.0+6.6
Arrhenius(A=(0.0128997,'m^3/(mol*s)'), n=2.83, Ea=(31.3657,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C_sec;O_atom_triplet] for rate rule [C/H2/OneDeO;O_atom_triplet] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: H_Abstraction""")
H298 (kcal/mol) = -17.58
S298 (cal/mol*K) = 5.52
G298 (kcal/mol) = -19.22
! Template reaction: H_Abstraction ! Flux pairs: O(T)(10), OH(D)(9); S(492), C2HO2(597); ! Estimated using template [C_sec;O_atom_triplet] for rate rule [C/H2/OneDeO;O_atom_triplet] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: H_Abstraction O(T)(10)+S(492)=OH(D)(9)+C2HO2(597) 1.289969e+04 2.830 7.497
1614. O(T)(10) + S(492) ⇔ S(493) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.0+3.2+5.1+6.2
Arrhenius(A=(0.0323,'m^3/(mol*s)'), n=2.98, Ea=(81.9888,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Od_CO-NdNd;YJ] for rate rule [Od_CO-NdNd;O_atom_triplet] Euclidian distance = 2.0 family: R_Addition_MultipleBond Ea raised from 81.6 to 82.0 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 19.50
S298 (cal/mol*K) = -21.55
G298 (kcal/mol) = 25.92
! Template reaction: R_Addition_MultipleBond ! Flux pairs: O(T)(10), S(493); S(492), S(493); ! Estimated using template [Od_CO-NdNd;YJ] for rate rule [Od_CO-NdNd;O_atom_triplet] ! Euclidian distance = 2.0 ! family: R_Addition_MultipleBond ! Ea raised from 81.6 to 82.0 kJ/mol to match endothermicity of reaction. O(T)(10)+S(492)=S(493) 3.230000e+04 2.980 19.596
1615. O(T)(10) + S(492) ⇔ S(734) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.2+3.4+4.3+4.8
Arrhenius(A=(1.39883,'m^3/(mol*s)'), n=1.67275, Ea=(32.8444,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Cd_R;O_atom_triplet] + [CO-NdNd_O;YJ] for rate rule [CO-NdNd_O;O_atom_triplet] Euclidian distance = 2.0 family: R_Addition_MultipleBond""")
H298 (kcal/mol) = -18.36
S298 (cal/mol*K) = -20.52
G298 (kcal/mol) = -12.24
! Template reaction: R_Addition_MultipleBond ! Flux pairs: O(T)(10), S(734); S(492), S(734); ! Estimated using average of templates [Cd_R;O_atom_triplet] + [CO-NdNd_O;YJ] for rate rule [CO-NdNd_O;O_atom_triplet] ! Euclidian distance = 2.0 ! family: R_Addition_MultipleBond O(T)(10)+S(492)=S(734) 1.398834e+06 1.673 7.850
1616. CO2(114) + S(435) ⇔ S(735) 1,3_Insertion_CO2
T/[K] 500100015002000
log10(k/[mole,m,s]) -26.8-9.6-3.8-0.8
Arrhenius(A=(20.4811,'m^3/(mol*s)'), n=1.86833, Ea=(316.938,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [CO2;R_H] for rate rule [CO2_Od;Cd_pri] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 4.0 family: 1,3_Insertion_CO2""")
H298 (kcal/mol) = 15.15
S298 (cal/mol*K) = -33.66
G298 (kcal/mol) = 25.19
! Template reaction: 1,3_Insertion_CO2 ! Flux pairs: S(435), S(735); CO2(114), S(735); ! Estimated using template [CO2;R_H] for rate rule [CO2_Od;Cd_pri] ! Euclidian distance = 2.23606797749979 ! Multiplied by reaction path degeneracy 4.0 ! family: 1,3_Insertion_CO2 CO2(114)+S(435)=S(735) 2.048111e+07 1.868 75.750
1617. CO2(114) + S(435) ⇔ S(736) 1,3_Insertion_CO2
T/[K] 500100015002000
log10(k/[mole,m,s]) -26.8-9.6-3.8-0.8
Arrhenius(A=(20.4811,'m^3/(mol*s)'), n=1.86833, Ea=(316.938,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [CO2_Cdd;R_H] for rate rule [CO2_Cdd;Cd_pri] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 4.0 family: 1,3_Insertion_CO2""")
H298 (kcal/mol) = 14.21
S298 (cal/mol*K) = -23.88
G298 (kcal/mol) = 21.33
! Template reaction: 1,3_Insertion_CO2 ! Flux pairs: S(435), S(736); CO2(114), S(736); ! Estimated using template [CO2_Cdd;R_H] for rate rule [CO2_Cdd;Cd_pri] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 4.0 ! family: 1,3_Insertion_CO2 CO2(114)+S(435)=S(736) 2.048111e+07 1.868 75.750
1618. S(737) ⇔ CO2(114) + S(435) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -123.99
S298 (cal/mol*K) = 25.52
G298 (kcal/mol) = -131.60
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(737), S(435); S(737), CO2(114); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(737)=CO2(114)+S(435) 5.000000e+12 0.000 0.000
1619. S(738) ⇔ CO2(114) + S(435) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -118.00
S298 (cal/mol*K) = 17.98
G298 (kcal/mol) = -123.36
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(738), S(435); S(738), CO2(114); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(738)=CO2(114)+S(435) 5.000000e+12 0.000 0.000
1620. S(739) ⇔ CO2(114) + S(435) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -122.49
S298 (cal/mol*K) = 20.19
G298 (kcal/mol) = -128.50
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(739), S(435); S(739), CO2(114); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(739)=CO2(114)+S(435) 5.000000e+12 0.000 0.000
1621. S(740) ⇔ CO2(114) + S(435) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -126.07
S298 (cal/mol*K) = 17.38
G298 (kcal/mol) = -131.25
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(740), S(435); S(740), CO2(114); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(740)=CO2(114)+S(435) 5.000000e+12 0.000 0.000
1622. CHO2(133) + C2HO2(710) ⇔ CO2(114) + S(435) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.5+7.5+7.5+7.5
Arrhenius(A=(3.01e+13,'cm^3/(mol*s)','*|/',2.5), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [Cd_pri_rad;O_Rrad] for rate rule [Cd_pri_rad;O_COrad] Euclidian distance = 1.0 family: Disproportionation""")
H298 (kcal/mol) = -111.69
S298 (cal/mol*K) = -10.69
G298 (kcal/mol) = -108.50
! Template reaction: Disproportionation ! Flux pairs: C2HO2(710), S(435); CHO2(133), CO2(114); ! Estimated using template [Cd_pri_rad;O_Rrad] for rate rule [Cd_pri_rad;O_COrad] ! Euclidian distance = 1.0 ! family: Disproportionation CHO2(133)+C2HO2(710)=CO2(114)+S(435) 3.010000e+13 0.000 0.000
1623. CHO2(70) + C2HO2(710) ⇔ CO2(114) + S(435) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.9+6.1+6.2+6.2
Arrhenius(A=(6.45964e+06,'m^3/(mol*s)'), n=-0.14, Ea=(5.0208,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cd_pri_rad;XH_s_Rrad] for rate rule [Cd_pri_rad;COpri_Orad] Euclidian distance = 2.0 family: Disproportionation""")
H298 (kcal/mol) = -114.94
S298 (cal/mol*K) = -9.32
G298 (kcal/mol) = -112.16
! Template reaction: Disproportionation ! Estimated using template [Cd_pri_rad;XH_s_Rrad] for rate rule [Cd_pri_rad;COpri_Orad] ! Euclidian distance = 2.0 ! family: Disproportionation CHO2(70)+C2HO2(710)=CO2(114)+S(435) 6.459636e+12 -0.140 1.200
1624. CO2(114) + S(435) ⇔ S(741) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -11.4-2.8+0.0+1.4
Arrhenius(A=(5.2e+11,'cm^3/(mol*s)'), n=0, Ea=(163.784,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [R_R;O_rad/OneDe] for rate rule [Od_Cdd-O2d;O_rad/OneDe] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 4.0 family: R_Addition_MultipleBond Ea raised from 158.2 to 163.8 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 37.82
S298 (cal/mol*K) = -29.30
G298 (kcal/mol) = 46.55
! Template reaction: R_Addition_MultipleBond ! Flux pairs: S(435), S(741); CO2(114), S(741); ! Estimated using template [R_R;O_rad/OneDe] for rate rule [Od_Cdd-O2d;O_rad/OneDe] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 4.0 ! family: R_Addition_MultipleBond ! Ea raised from 158.2 to 163.8 kJ/mol to match endothermicity of reaction. CO2(114)+S(435)=S(741) 5.200000e+11 0.000 39.145
1625. CO2(114) + S(435) ⇔ S(742) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -7.3-0.9+1.2+2.2
Arrhenius(A=(2.6e+11,'cm^3/(mol*s)'), n=0, Ea=(121.339,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [Cd_R;O_rad/OneDe] for rate rule [CO2;O_rad/OneDe] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond Ea raised from 117.1 to 121.3 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 27.98
S298 (cal/mol*K) = -21.40
G298 (kcal/mol) = 34.35
! Template reaction: R_Addition_MultipleBond ! Flux pairs: S(435), S(742); CO2(114), S(742); ! Estimated using template [Cd_R;O_rad/OneDe] for rate rule [CO2;O_rad/OneDe] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: R_Addition_MultipleBond ! Ea raised from 117.1 to 121.3 kJ/mol to match endothermicity of reaction. CO2(114)+S(435)=S(742) 2.600000e+11 0.000 29.001
1626. S(743) ⇔ CO2(114) + S(435) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -115.02
S298 (cal/mol*K) = 18.76
G298 (kcal/mol) = -120.61
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(743), S(435); S(743), CO2(114); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(743)=CO2(114)+S(435) 5.000000e+12 0.000 0.000
1627. S(744) ⇔ CO2(114) + S(435) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -156.51
S298 (cal/mol*K) = 18.14
G298 (kcal/mol) = -161.91
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(744), S(435); S(744), CO2(114); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(744)=CO2(114)+S(435) 5.000000e+12 0.000 0.000
1628. CO2(114) + S(435) ⇔ S(745) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -9.2-1.6+1.2+2.6
Arrhenius(A=(108.643,'cm^3/(mol*s)','*|/',1.1507), n=3.00879, Ea=(127.436,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R_R;CsJ-COHH] for rate rule [Od_Cdd-O2d;CsJ-COHH] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond Ea raised from 122.2 to 127.4 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 29.21
S298 (cal/mol*K) = -29.84
G298 (kcal/mol) = 38.10
! Template reaction: R_Addition_MultipleBond ! Flux pairs: S(435), S(745); CO2(114), S(745); ! Estimated using template [R_R;CsJ-COHH] for rate rule [Od_Cdd-O2d;CsJ-COHH] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 2.0 ! family: R_Addition_MultipleBond ! Ea raised from 122.2 to 127.4 kJ/mol to match endothermicity of reaction. CO2(114)+S(435)=S(745) 1.086428e+02 3.009 30.458
1629. CO2(114) + S(435) ⇔ S(746) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -5.7+0.0+2.1+3.3
Arrhenius(A=(54.3214,'cm^3/(mol*s)','*|/',1.1507), n=3.00879, Ea=(91.1244,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cd_R;CsJ-COHH] for rate rule [CO2;CsJ-COHH] Euclidian distance = 2.0 family: R_Addition_MultipleBond Ea raised from 85.5 to 91.1 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 20.42
S298 (cal/mol*K) = -30.41
G298 (kcal/mol) = 29.48
! Template reaction: R_Addition_MultipleBond ! Flux pairs: S(435), S(746); CO2(114), S(746); ! Estimated using template [Cd_R;CsJ-COHH] for rate rule [CO2;CsJ-COHH] ! Euclidian distance = 2.0 ! family: R_Addition_MultipleBond ! Ea raised from 85.5 to 91.1 kJ/mol to match endothermicity of reaction. CO2(114)+S(435)=S(746) 5.432140e+01 3.009 21.779
1630. S(747) ⇔ S(435) + C2H4(166) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -84.34
S298 (cal/mol*K) = 23.15
G298 (kcal/mol) = -91.24
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(747), S(435); S(747), C2H4(166); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(747)=S(435)+C2H4(166) 5.000000e+12 0.000 0.000
1631. S(748) ⇔ S(435) + C2H4(166) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -84.30
S298 (cal/mol*K) = 18.40
G298 (kcal/mol) = -89.78
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(748), S(435); S(748), C2H4(166); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(748)=S(435)+C2H4(166) 5.000000e+12 0.000 0.000
1632. C2H3(183) + S(713) ⇔ S(435) + C2H4(166) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+6.6+6.4+6.3
Arrhenius(A=(4.56e+14,'cm^3/(mol*s)','*|/',1.5), n=-0.7, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 11 used for Cd_pri_rad;Cmethyl_Csrad Exact match found for rate rule [Cd_pri_rad;Cmethyl_Csrad] Euclidian distance = 0 Multiplied by reaction path degeneracy 3.0 family: Disproportionation""")
H298 (kcal/mol) = -116.78
S298 (cal/mol*K) = -15.96
G298 (kcal/mol) = -112.02
! Template reaction: Disproportionation ! Flux pairs: C2H3(183), S(435); S(713), C2H4(166); ! From training reaction 11 used for Cd_pri_rad;Cmethyl_Csrad ! Exact match found for rate rule [Cd_pri_rad;Cmethyl_Csrad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 3.0 ! family: Disproportionation C2H3(183)+S(713)=S(435)+C2H4(166) 4.560000e+14 -0.700 0.000
1633. C2H3(183) + S(714) ⇔ S(435) + C2H4(166) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.9+6.1+6.2+6.2
Arrhenius(A=(6.45964e+06,'m^3/(mol*s)'), n=-0.14, Ea=(5.0208,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Cd_pri_rad;XH_s_Rrad] Euclidian distance = 0 family: Disproportionation""")
H298 (kcal/mol) = -118.45
S298 (cal/mol*K) = -16.99
G298 (kcal/mol) = -113.39
! Template reaction: Disproportionation ! Estimated using an average for rate rule [Cd_pri_rad;XH_s_Rrad] ! Euclidian distance = 0 ! family: Disproportionation C2H3(183)+S(714)=S(435)+C2H4(166) 6.459636e+12 -0.140 1.200
1634. C2HO2(710) + C2H5(58) ⇔ S(435) + C2H4(166) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+6.6+6.4+6.3
Arrhenius(A=(4.56e+14,'cm^3/(mol*s)','*|/',1.5), n=-0.7, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 11 used for Cd_pri_rad;Cmethyl_Csrad Exact match found for rate rule [Cd_pri_rad;Cmethyl_Csrad] Euclidian distance = 0 Multiplied by reaction path degeneracy 3.0 family: Disproportionation""")
H298 (kcal/mol) = -75.17
S298 (cal/mol*K) = -8.79
G298 (kcal/mol) = -72.55
! Template reaction: Disproportionation ! From training reaction 11 used for Cd_pri_rad;Cmethyl_Csrad ! Exact match found for rate rule [Cd_pri_rad;Cmethyl_Csrad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 3.0 ! family: Disproportionation C2HO2(710)+C2H5(58)=S(435)+C2H4(166) 4.560000e+14 -0.700 0.000
1635. C2H3(183) + S(421) ⇔ S(435) + C2H4(166) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.6+4.6+5.1+5.5
Arrhenius(A=(3.79473e-06,'m^3/(mol*s)'), n=3.31, Ea=(-1.12965,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O_sec;Cd_Cd\H2_pri_rad] for rate rule [O/H/OneDeC;Cd_Cd\H2_pri_rad] Euclidian distance = 2.0 family: H_Abstraction""")
H298 (kcal/mol) = -13.31
S298 (cal/mol*K) = -9.04
G298 (kcal/mol) = -10.62
! Template reaction: H_Abstraction ! Flux pairs: S(421), S(435); C2H3(183), C2H4(166); ! Estimated using template [O_sec;Cd_Cd\H2_pri_rad] for rate rule [O/H/OneDeC;Cd_Cd\H2_pri_rad] ! Euclidian distance = 2.0 ! family: H_Abstraction C2H3(183)+S(421)=S(435)+C2H4(166) 3.794733e+00 3.310 -0.270
1636. S(435) + C2H4(166) ⇔ S(749) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.1+3.1+4.3+4.9
Arrhenius(A=(7.54718,'m^3/(mol*s)'), n=1.61, Ea=(49.3712,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cds-HH_Cds-HH;OJ_sec] for rate rule [Cds-HH_Cds-HH;O_rad/OneDe] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 4.0 family: R_Addition_MultipleBond""")
H298 (kcal/mol) = -10.97
S298 (cal/mol*K) = -27.11
G298 (kcal/mol) = -2.90
! Template reaction: R_Addition_MultipleBond ! Flux pairs: S(435), S(749); C2H4(166), S(749); ! Estimated using template [Cds-HH_Cds-HH;OJ_sec] for rate rule [Cds-HH_Cds-HH;O_rad/OneDe] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 4.0 ! family: R_Addition_MultipleBond S(435)+C2H4(166)=S(749) 7.547185e+06 1.610 11.800
1637. S(750) ⇔ S(435) + C2H4(166) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -90.27
S298 (cal/mol*K) = 19.16
G298 (kcal/mol) = -95.97
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(750), S(435); S(750), C2H4(166); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(750)=S(435)+C2H4(166) 5.000000e+12 0.000 0.000
1638. S(435) + C2H4(166) ⇔ S(751) 2+2_cycloaddition_Cd
T/[K] 500100015002000
log10(k/[mole,m,s]) -18.7-6.0-1.6+0.7
Arrhenius(A=(4.2242e+06,'cm^3/(mol*s)'), n=1.86, Ea=(232.9,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [db;doublebond] for rate rule [db_2H_2H;mb_CO] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 4.0 family: 2+2_cycloaddition_Cd""")
H298 (kcal/mol) = 21.84
S298 (cal/mol*K) = -40.14
G298 (kcal/mol) = 33.81
! Template reaction: 2+2_cycloaddition_Cd ! Flux pairs: S(435), S(751); C2H4(166), S(751); ! Estimated using template [db;doublebond] for rate rule [db_2H_2H;mb_CO] ! Euclidian distance = 2.23606797749979 ! Multiplied by reaction path degeneracy 4.0 ! family: 2+2_cycloaddition_Cd S(435)+C2H4(166)=S(751) 4.224200e+06 1.860 55.664 DUPLICATE
1639. S(435) + C2H4(166) ⇔ S(751) 2+2_cycloaddition_Cd
T/[K] 500100015002000
log10(k/[mole,m,s]) -19.0-6.3-1.9+0.4
Arrhenius(A=(2.1121e+06,'cm^3/(mol*s)'), n=1.86, Ea=(232.9,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [db;doublebond] for rate rule [db_2H_2H;mb_OC] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 2.0 family: 2+2_cycloaddition_Cd""")
H298 (kcal/mol) = 21.84
S298 (cal/mol*K) = -40.14
G298 (kcal/mol) = 33.81
! Template reaction: 2+2_cycloaddition_Cd ! Flux pairs: S(435), S(751); C2H4(166), S(751); ! Estimated using template [db;doublebond] for rate rule [db_2H_2H;mb_OC] ! Euclidian distance = 2.23606797749979 ! Multiplied by reaction path degeneracy 2.0 ! family: 2+2_cycloaddition_Cd S(435)+C2H4(166)=S(751) 2.112100e+06 1.860 55.664 DUPLICATE
1640. C2H3(183) + S(715) ⇔ S(435) + C2H4(166) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.5+7.5+7.5+7.5
Arrhenius(A=(3.01e+13,'cm^3/(mol*s)','*|/',2.5), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 63 used for Cd_pri_rad;O_Csrad Exact match found for rate rule [Cd_pri_rad;O_Csrad] Euclidian distance = 0 family: Disproportionation""")
H298 (kcal/mol) = -113.69
S298 (cal/mol*K) = -18.69
G298 (kcal/mol) = -108.12
! Template reaction: Disproportionation ! Flux pairs: C2H3(183), S(435); S(715), C2H4(166); ! From training reaction 63 used for Cd_pri_rad;O_Csrad ! Exact match found for rate rule [Cd_pri_rad;O_Csrad] ! Euclidian distance = 0 ! family: Disproportionation C2H3(183)+S(715)=S(435)+C2H4(166) 3.010000e+13 0.000 0.000
1642. S(435) + C2H4(166) ⇔ S(752) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.2+3.3+4.5+5.1
Arrhenius(A=(0.009878,'m^3/(mol*s)'), n=2.51179, Ea=(43.5567,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cds-HH_Cds-HH;CsJ-OneDeHH] for rate rule [Cds-HH_Cds-HH;CsJ-COHH] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond""")
H298 (kcal/mol) = -16.24
S298 (cal/mol*K) = -29.18
G298 (kcal/mol) = -7.54
! Template reaction: R_Addition_MultipleBond ! Flux pairs: S(435), S(752); C2H4(166), S(752); ! Estimated using template [Cds-HH_Cds-HH;CsJ-OneDeHH] for rate rule [Cds-HH_Cds-HH;CsJ-COHH] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: R_Addition_MultipleBond S(435)+C2H4(166)=S(752) 9.877999e+03 2.512 10.410
1643. S(753) ⇔ C#C(234) + S(435) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -83.06
S298 (cal/mol*K) = 22.89
G298 (kcal/mol) = -89.88
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(753), S(435); S(753), C#C(234); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(753)=C#C(234)+S(435) 5.000000e+12 0.000 0.000
1644. S(754) ⇔ C#C(234) + S(435) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -83.21
S298 (cal/mol*K) = 17.67
G298 (kcal/mol) = -88.47
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(754), S(435); S(754), C#C(234); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(754)=C#C(234)+S(435) 5.000000e+12 0.000 0.000
1645. C2H(246) + S(713) ⇔ C#C(234) + S(435) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+7.0+7.0+7.0
Arrhenius(A=(1.083e+13,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 12 used for Ct_rad/Ct;Cmethyl_Csrad Exact match found for rate rule [Ct_rad/Ct;Cmethyl_Csrad] Euclidian distance = 0 Multiplied by reaction path degeneracy 3.0 family: Disproportionation""")
H298 (kcal/mol) = -138.28
S298 (cal/mol*K) = -15.30
G298 (kcal/mol) = -133.72
! Template reaction: Disproportionation ! Flux pairs: C2H(246), S(435); S(713), C#C(234); ! From training reaction 12 used for Ct_rad/Ct;Cmethyl_Csrad ! Exact match found for rate rule [Ct_rad/Ct;Cmethyl_Csrad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 3.0 ! family: Disproportionation C2H(246)+S(713)=C#C(234)+S(435) 1.083000e+13 0.000 0.000
1646. C2H(246) + S(714) ⇔ C#C(234) + S(435) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+6.8+6.8+6.8
Arrhenius(A=(6.30423e+06,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Ct_rad/Ct;XH_s_Rrad] Euclidian distance = 0 family: Disproportionation""")
H298 (kcal/mol) = -139.95
S298 (cal/mol*K) = -16.33
G298 (kcal/mol) = -135.08
! Template reaction: Disproportionation ! Estimated using an average for rate rule [Ct_rad/Ct;XH_s_Rrad] ! Euclidian distance = 0 ! family: Disproportionation C2H(246)+S(714)=C#C(234)+S(435) 6.304228e+12 0.000 0.000
1647. C2HO2(710) + C2H3(183) ⇔ C#C(234) + S(435) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.5+6.8+7.0+7.2
Arrhenius(A=(8.20464,'m^3/(mol*s)'), n=1.87713, Ea=(-4.66621,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;Cds/H2_d_Rrad] for rate rule [Cd_pri_rad;Cds/H2_d_Crad] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -76.85
S298 (cal/mol*K) = -9.98
G298 (kcal/mol) = -73.88
! Template reaction: Disproportionation ! Estimated using template [Y_rad;Cds/H2_d_Rrad] for rate rule [Cd_pri_rad;Cds/H2_d_Crad] ! Euclidian distance = 2.23606797749979 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation C2HO2(710)+C2H3(183)=C#C(234)+S(435) 8.204641e+06 1.877 -1.115
1648. C2H(246) + S(421) ⇔ C#C(234) + S(435) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.4+5.4+5.8+6.1
Arrhenius(A=(81.0998,'m^3/(mol*s)'), n=1.35225, Ea=(10.9328,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [O_sec;Ct_rad/Ct] + [O/H/OneDeC;Y_rad] for rate rule [O/H/OneDeC;Ct_rad/Ct] Euclidian distance = 2.0 family: H_Abstraction""")
H298 (kcal/mol) = -34.81
S298 (cal/mol*K) = -8.38
G298 (kcal/mol) = -32.32
! Template reaction: H_Abstraction ! Flux pairs: S(421), S(435); C2H(246), C#C(234); ! Estimated using average of templates [O_sec;Ct_rad/Ct] + [O/H/OneDeC;Y_rad] for rate rule [O/H/OneDeC;Ct_rad/Ct] ! Euclidian distance = 2.0 ! family: H_Abstraction C2H(246)+S(421)=C#C(234)+S(435) 8.109978e+07 1.352 2.613
1649. C#C(234) + S(435) ⇔ S(755) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.9+4.6+5.2+5.5
Arrhenius(A=(2.08e+12,'cm^3/(mol*s)'), n=0, Ea=(33.0536,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [Ct-H_Ct-H;OJ_sec] for rate rule [Ct-H_Ct-H;O_rad/OneDe] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 4.0 family: R_Addition_MultipleBond""")
H298 (kcal/mol) = -16.82
S298 (cal/mol*K) = -28.70
G298 (kcal/mol) = -8.26
! Template reaction: R_Addition_MultipleBond ! Flux pairs: S(435), S(755); C#C(234), S(755); ! Estimated using template [Ct-H_Ct-H;OJ_sec] for rate rule [Ct-H_Ct-H;O_rad/OneDe] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 4.0 ! family: R_Addition_MultipleBond C#C(234)+S(435)=S(755) 2.080000e+12 0.000 7.900
1650. S(756) ⇔ C#C(234) + S(435) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -50.71
S298 (cal/mol*K) = 21.77
G298 (kcal/mol) = -57.19
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(756), S(435); S(756), C#C(234); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(756)=C#C(234)+S(435) 5.000000e+12 0.000 0.000
1651. C2H(246) + S(715) ⇔ C#C(234) + S(435) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+7.1+7.1+7.1
Arrhenius(A=(1.20333e+13,'cm^3/(mol*s)','*|/',5), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 0 used for Ct_rad/Ct;O_Csrad Exact match found for rate rule [Ct_rad/Ct;O_Csrad] Euclidian distance = 0 family: Disproportionation""")
H298 (kcal/mol) = -135.19
S298 (cal/mol*K) = -18.03
G298 (kcal/mol) = -129.82
! Template reaction: Disproportionation ! Flux pairs: C2H(246), S(435); S(715), C#C(234); ! From training reaction 0 used for Ct_rad/Ct;O_Csrad ! Exact match found for rate rule [Ct_rad/Ct;O_Csrad] ! Euclidian distance = 0 ! family: Disproportionation C2H(246)+S(715)=C#C(234)+S(435) 1.203333e+13 0.000 0.000
1652. C2H(246) + S(137) ⇔ C#C(234) + S(435) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.2+6.0+6.4+6.6
Arrhenius(A=(1673.65,'m^3/(mol*s)'), n=1.1, Ea=(9.18925,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [C_pri;Ct_rad/Ct] + [C/H3/CO;Y_rad] for rate rule [C/H3/CO;Ct_rad/Ct] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 3.0 family: H_Abstraction""")
H298 (kcal/mol) = -37.90
S298 (cal/mol*K) = -4.27
G298 (kcal/mol) = -36.62
! Template reaction: H_Abstraction ! Flux pairs: S(137), S(435); C2H(246), C#C(234); ! Estimated using average of templates [C_pri;Ct_rad/Ct] + [C/H3/CO;Y_rad] for rate rule [C/H3/CO;Ct_rad/Ct] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 3.0 ! family: H_Abstraction C2H(246)+S(137)=C#C(234)+S(435) 1.673651e+09 1.100 2.196
1653. C#C(234) + S(435) ⇔ S(757) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.6+3.7+4.9+5.6
Arrhenius(A=(0.512807,'m^3/(mol*s)'), n=2.167, Ea=(47.5177,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Ct-H_Ct-H;CsJ-OneDeHH] for rate rule [Ct-H_Ct-H;CsJ-COHH] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond""")
H298 (kcal/mol) = -16.16
S298 (cal/mol*K) = -32.16
G298 (kcal/mol) = -6.58
! Template reaction: R_Addition_MultipleBond ! Flux pairs: S(435), S(757); C#C(234), S(757); ! Estimated using template [Ct-H_Ct-H;CsJ-OneDeHH] for rate rule [Ct-H_Ct-H;CsJ-COHH] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: R_Addition_MultipleBond C#C(234)+S(435)=S(757) 5.128069e+05 2.167 11.357
1654. S(758) ⇔ C2H2O(282) + S(435) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -71.34
S298 (cal/mol*K) = 25.47
G298 (kcal/mol) = -78.93
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(758), S(435); S(758), C2H2O(282); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(758)=C2H2O(282)+S(435) 5.000000e+12 0.000 0.000
1655. S(759) ⇔ C2H2O(282) + S(435) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -71.49
S298 (cal/mol*K) = 20.24
G298 (kcal/mol) = -77.52
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(759), S(435); S(759), C2H2O(282); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(759)=C2H2O(282)+S(435) 5.000000e+12 0.000 0.000
1656. S(760) ⇔ C2H2O(282) + S(435) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -103.59
S298 (cal/mol*K) = 20.03
G298 (kcal/mol) = -109.56
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(760), S(435); S(760), C2H2O(282); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(760)=C2H2O(282)+S(435) 5.000000e+12 0.000 0.000
1657. S(761) ⇔ C2H2O(282) + S(435) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -106.92
S298 (cal/mol*K) = 18.80
G298 (kcal/mol) = -112.52
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(761), S(435); S(761), C2H2O(282); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(761)=C2H2O(282)+S(435) 5.000000e+12 0.000 0.000
1658. S(762) ⇔ C2H2O(282) + S(435) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -77.94
S298 (cal/mol*K) = 21.45
G298 (kcal/mol) = -84.34
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(762), S(435); S(762), C2H2O(282); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(762)=C2H2O(282)+S(435) 5.000000e+12 0.000 0.000
1659. S(763) ⇔ C2H2O(282) + S(435) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -77.90
S298 (cal/mol*K) = 16.70
G298 (kcal/mol) = -82.88
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(763), S(435); S(763), C2H2O(282); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(763)=C2H2O(282)+S(435) 5.000000e+12 0.000 0.000
1660. C2H2O(282) + S(435) ⇔ S(764) 2+2_cycloaddition_Cd
T/[K] 500100015002000
log10(k/[mole,m,s]) -19.3-6.6-2.2+0.1
Arrhenius(A=(1.05605e+06,'cm^3/(mol*s)'), n=1.86, Ea=(232.9,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [db;doublebond] for rate rule [db_2H;mb_CCO_2H] Euclidian distance = 2.23606797749979 family: 2+2_cycloaddition_Cd""")
H298 (kcal/mol) = 19.20
S298 (cal/mol*K) = -37.73
G298 (kcal/mol) = 30.44
! Template reaction: 2+2_cycloaddition_Cd ! Flux pairs: C2H2O(282), S(764); S(435), S(764); ! Estimated using template [db;doublebond] for rate rule [db_2H;mb_CCO_2H] ! Euclidian distance = 2.23606797749979 ! family: 2+2_cycloaddition_Cd C2H2O(282)+S(435)=S(764) 1.056050e+06 1.860 55.664
1661. C2H2O(282) + S(435) ⇔ S(765) 2+2_cycloaddition_Cd
T/[K] 500100015002000
log10(k/[mole,m,s]) -19.3-6.6-2.2+0.1
Arrhenius(A=(1.05605e+06,'cm^3/(mol*s)'), n=1.86, Ea=(232.9,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [db;doublebond] for rate rule [db_2H;mb_COC_2H] Euclidian distance = 2.23606797749979 family: 2+2_cycloaddition_Cd""")
H298 (kcal/mol) = 13.25
S298 (cal/mol*K) = -36.31
G298 (kcal/mol) = 24.08
! Template reaction: 2+2_cycloaddition_Cd ! Flux pairs: C2H2O(282), S(765); S(435), S(765); ! Estimated using template [db;doublebond] for rate rule [db_2H;mb_COC_2H] ! Euclidian distance = 2.23606797749979 ! family: 2+2_cycloaddition_Cd C2H2O(282)+S(435)=S(765) 1.056050e+06 1.860 55.664
1662. C2HO(283) + S(713) ⇔ C2H2O(282) + S(435) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+6.6+6.4+6.3
Arrhenius(A=(4.56e+14,'cm^3/(mol*s)','*|/',1.5), n=-0.7, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 11 used for Cd_pri_rad;Cmethyl_Csrad Exact match found for rate rule [Cd_pri_rad;Cmethyl_Csrad] Euclidian distance = 0 Multiplied by reaction path degeneracy 3.0 family: Disproportionation""")
H298 (kcal/mol) = -116.78
S298 (cal/mol*K) = -14.58
G298 (kcal/mol) = -112.43
! Template reaction: Disproportionation ! Flux pairs: C2HO(283), S(435); S(713), C2H2O(282); ! From training reaction 11 used for Cd_pri_rad;Cmethyl_Csrad ! Exact match found for rate rule [Cd_pri_rad;Cmethyl_Csrad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 3.0 ! family: Disproportionation C2HO(283)+S(713)=C2H2O(282)+S(435) 4.560000e+14 -0.700 0.000
1663. C2HO(283) + S(714) ⇔ C2H2O(282) + S(435) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.9+6.1+6.2+6.2
Arrhenius(A=(6.45964e+06,'m^3/(mol*s)'), n=-0.14, Ea=(5.0208,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Cd_pri_rad;XH_s_Rrad] Euclidian distance = 0 family: Disproportionation""")
H298 (kcal/mol) = -118.45
S298 (cal/mol*K) = -15.61
G298 (kcal/mol) = -113.80
! Template reaction: Disproportionation ! Estimated using an average for rate rule [Cd_pri_rad;XH_s_Rrad] ! Euclidian distance = 0 ! family: Disproportionation C2HO(283)+S(714)=C2H2O(282)+S(435) 6.459636e+12 -0.140 1.200
1664. C2HO2(710) + C2H3O(403) ⇔ C2H2O(282) + S(435) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.5+7.5+7.5+7.5
Arrhenius(A=(3.01e+13,'cm^3/(mol*s)','*|/',2.5), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [Cd_pri_rad;O_Rrad] for rate rule [Cd_pri_rad;O_Cdrad] Euclidian distance = 1.0 family: Disproportionation""")
H298 (kcal/mol) = -90.99
S298 (cal/mol*K) = -10.90
G298 (kcal/mol) = -87.74
! Template reaction: Disproportionation ! Estimated using template [Cd_pri_rad;O_Rrad] for rate rule [Cd_pri_rad;O_Cdrad] ! Euclidian distance = 1.0 ! family: Disproportionation C2HO2(710)+C2H3O(403)=C2H2O(282)+S(435) 3.010000e+13 0.000 0.000
1665. C2HO2(710) + C2H3O(404) ⇔ C2H2O(282) + S(435) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+6.6+6.4+6.3
Arrhenius(A=(4.56e+14,'cm^3/(mol*s)','*|/',1.5), n=-0.7, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [Cd_pri_rad;Cmethyl_Rrad] for rate rule [Cd_pri_rad;Cmethyl_COrad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 3.0 family: Disproportionation""")
H298 (kcal/mol) = -67.59
S298 (cal/mol*K) = -9.38
G298 (kcal/mol) = -64.79
! Template reaction: Disproportionation ! Estimated using template [Cd_pri_rad;Cmethyl_Rrad] for rate rule [Cd_pri_rad;Cmethyl_COrad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 3.0 ! family: Disproportionation C2HO2(710)+C2H3O(404)=C2H2O(282)+S(435) 4.560000e+14 -0.700 0.000
1666. C2HO2(710) + C2H3O(288) ⇔ C2H2O(282) + S(435) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.8+5.1+5.5+5.7
Arrhenius(A=(2.41e+12,'cm^3/(mol*s)','*|/',3), n=0, Ea=(25.104,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [Cd_pri_rad;Cdpri_Rrad] for rate rule [Cd_pri_rad;Cdpri_Orad] Euclidian distance = 1.0 family: Disproportionation""")
H298 (kcal/mol) = -67.25
S298 (cal/mol*K) = -5.30
G298 (kcal/mol) = -65.67
! Template reaction: Disproportionation ! Estimated using template [Cd_pri_rad;Cdpri_Rrad] for rate rule [Cd_pri_rad;Cdpri_Orad] ! Euclidian distance = 1.0 ! family: Disproportionation C2HO2(710)+C2H3O(288)=C2H2O(282)+S(435) 2.410000e+12 0.000 6.000
1667. C2HO(283) + S(421) ⇔ C2H2O(282) + S(435) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.0+4.7+5.2+5.6
Arrhenius(A=(1.83465e-06,'m^3/(mol*s)'), n=3.40187, Ea=(-5.14369,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O_sec;Cd_rad] for rate rule [O/H/OneDeC;Cd_Cdd_rad/H] Euclidian distance = 2.8284271247461903 family: H_Abstraction""")
H298 (kcal/mol) = -13.31
S298 (cal/mol*K) = -7.66
G298 (kcal/mol) = -11.03
! Template reaction: H_Abstraction ! Flux pairs: S(421), S(435); C2HO(283), C2H2O(282); ! Estimated using template [O_sec;Cd_rad] for rate rule [O/H/OneDeC;Cd_Cdd_rad/H] ! Euclidian distance = 2.8284271247461903 ! family: H_Abstraction C2HO(283)+S(421)=C2H2O(282)+S(435) 1.834653e+00 3.402 -1.229
1668. C2H2O(282) + S(435) ⇔ S(766) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -16.6-5.6-1.9-0.1
Arrhenius(A=(2.6e+11,'cm^3/(mol*s)'), n=0, Ea=(211.127,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [R_R;O_rad/OneDe] for rate rule [Od_Cdd;O_rad/OneDe] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond Ea raised from 204.9 to 211.1 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 48.97
S298 (cal/mol*K) = -21.73
G298 (kcal/mol) = 55.44
! Template reaction: R_Addition_MultipleBond ! Flux pairs: S(435), S(766); C2H2O(282), S(766); ! Estimated using template [R_R;O_rad/OneDe] for rate rule [Od_Cdd;O_rad/OneDe] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: R_Addition_MultipleBond ! Ea raised from 204.9 to 211.1 kJ/mol to match endothermicity of reaction. C2H2O(282)+S(435)=S(766) 2.600000e+11 0.000 50.460
1669. C2H2O(282) + S(435) ⇔ S(767) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.9+2.3+3.3+3.8
Arrhenius(A=(2.6e+11,'cm^3/(mol*s)'), n=0, Ea=(60.12,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [Cd_R;O_rad/OneDe] for rate rule [Cds-HH_Ck;O_rad/OneDe] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond""")
H298 (kcal/mol) = -16.71
S298 (cal/mol*K) = -26.80
G298 (kcal/mol) = -8.73
! Template reaction: R_Addition_MultipleBond ! Flux pairs: S(435), S(767); C2H2O(282), S(767); ! Estimated using template [Cd_R;O_rad/OneDe] for rate rule [Cds-HH_Ck;O_rad/OneDe] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 2.0 ! family: R_Addition_MultipleBond C2H2O(282)+S(435)=S(767) 2.600000e+11 0.000 14.369
1670. C2H2O(282) + S(435) ⇔ S(768) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.9+2.3+3.3+3.8
Arrhenius(A=(2.6e+11,'cm^3/(mol*s)'), n=0, Ea=(60.12,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [Cd_R;O_rad/OneDe] for rate rule [Ck_O;O_rad/OneDe] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond""")
H298 (kcal/mol) = -18.69
S298 (cal/mol*K) = -20.97
G298 (kcal/mol) = -12.44
! Template reaction: R_Addition_MultipleBond ! Flux pairs: S(435), S(768); C2H2O(282), S(768); ! Estimated using template [Cd_R;O_rad/OneDe] for rate rule [Ck_O;O_rad/OneDe] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: R_Addition_MultipleBond C2H2O(282)+S(435)=S(768) 2.600000e+11 0.000 14.369
1671. S(769) ⇔ C2H2O(282) + S(435) Retroene
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.1+7.0+8.4+9.2
Arrhenius(A=(185531,'s^-1'), n=1.69565, Ea=(64.9594,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, correlation='Root_N-1R!H->C_N-3R!H-inRing_N-5R!H->O',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R!H->C_N-3R!H-inRing_N-5R!H->O Total Standard Deviation in ln(k): 11.540182761524994 Exact match found for rate rule [Root_N-1R!H->C_N-3R!H-inRing_N-5R!H->O] Euclidian distance = 0 family: Retroene""")
H298 (kcal/mol) = -50.74
S298 (cal/mol*K) = 30.61
G298 (kcal/mol) = -59.86
! Template reaction: Retroene ! Flux pairs: S(769), S(435); S(769), C2H2O(282); ! BM rule fitted to 2 training reactions at node Root_N-1R!H->C_N-3R!H-inRing_N-5R!H->O ! Total Standard Deviation in ln(k): 11.540182761524994 ! Exact match found for rate rule [Root_N-1R!H->C_N-3R!H-inRing_N-5R!H->O] ! Euclidian distance = 0 ! family: Retroene S(769)=C2H2O(282)+S(435) 1.855310e+05 1.696 15.526
1672. S(770) ⇔ C2H2O(282) + S(435) Retroene
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.8+7.1+8.6+9.5
Arrhenius(A=(556593,'s^-1'), n=1.69565, Ea=(71.589,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, correlation='Root_N-1R!H->C_N-3R!H-inRing_N-5R!H->O',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R!H->C_N-3R!H-inRing_N-5R!H->O Total Standard Deviation in ln(k): 11.540182761524994 Exact match found for rate rule [Root_N-1R!H->C_N-3R!H-inRing_N-5R!H->O] Euclidian distance = 0 Multiplied by reaction path degeneracy 3.0 family: Retroene""")
H298 (kcal/mol) = -45.74
S298 (cal/mol*K) = 32.88
G298 (kcal/mol) = -55.54
! Template reaction: Retroene ! Flux pairs: S(770), S(435); S(770), C2H2O(282); ! BM rule fitted to 2 training reactions at node Root_N-1R!H->C_N-3R!H-inRing_N-5R!H->O ! Total Standard Deviation in ln(k): 11.540182761524994 ! Exact match found for rate rule [Root_N-1R!H->C_N-3R!H-inRing_N-5R!H->O] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 3.0 ! family: Retroene S(770)=C2H2O(282)+S(435) 5.565930e+05 1.696 17.110
1673. S(771) ⇔ C2H2O(282) + S(435) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -68.35
S298 (cal/mol*K) = 18.33
G298 (kcal/mol) = -73.81
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(771), S(435); S(771), C2H2O(282); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: 1,4_Linear_birad_scission S(771)=C2H2O(282)+S(435) 1.000000e+13 0.000 0.000
1674. S(772) ⇔ C2H2O(282) + S(435) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -167.66
S298 (cal/mol*K) = 10.57
G298 (kcal/mol) = -170.80
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(772), S(435); S(772), C2H2O(282); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(772)=C2H2O(282)+S(435) 5.000000e+12 0.000 0.000
1675. S(773) ⇔ C2H2O(282) + S(435) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -84.52
S298 (cal/mol*K) = 18.85
G298 (kcal/mol) = -90.14
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(773), S(435); S(773), C2H2O(282); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(773)=C2H2O(282)+S(435) 5.000000e+12 0.000 0.000
1676. C2H2O(282) + S(435) ⇔ S(774) 2+2_cycloaddition_CO
T/[K] 500100015002000
log10(k/[mole,m,s]) -30.8-12.9-6.7-3.5
Arrhenius(A=(4.638e-07,'m^3/(mol*s)'), n=3.416, Ea=(322.616,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [CO;doublebond] for rate rule [CO;mb_CCO_2H] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: 2+2_cycloaddition_CO""")
H298 (kcal/mol) = -2.33
S298 (cal/mol*K) = -38.61
G298 (kcal/mol) = 9.18
! Template reaction: 2+2_cycloaddition_CO ! Flux pairs: C2H2O(282), S(774); S(435), S(774); ! Estimated using template [CO;doublebond] for rate rule [CO;mb_CCO_2H] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: 2+2_cycloaddition_CO C2H2O(282)+S(435)=S(774) 4.638000e-01 3.416 77.107
1677. C2H2O(282) + S(435) ⇔ S(775) 2+2_cycloaddition_CO
T/[K] 500100015002000
log10(k/[mole,m,s]) -30.8-12.9-6.7-3.5
Arrhenius(A=(4.638e-07,'m^3/(mol*s)'), n=3.416, Ea=(322.616,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [CO;doublebond] for rate rule [CO;mb_COC_2H] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: 2+2_cycloaddition_CO""")
H298 (kcal/mol) = 26.49
S298 (cal/mol*K) = -39.92
G298 (kcal/mol) = 38.39
! Template reaction: 2+2_cycloaddition_CO ! Flux pairs: C2H2O(282), S(775); S(435), S(775); ! Estimated using template [CO;doublebond] for rate rule [CO;mb_COC_2H] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: 2+2_cycloaddition_CO C2H2O(282)+S(435)=S(775) 4.638000e-01 3.416 77.107
1678. C2HO(283) + S(715) ⇔ C2H2O(282) + S(435) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.5+7.5+7.5+7.5
Arrhenius(A=(3.01e+13,'cm^3/(mol*s)','*|/',2.5), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 63 used for Cd_pri_rad;O_Csrad Exact match found for rate rule [Cd_pri_rad;O_Csrad] Euclidian distance = 0 family: Disproportionation""")
H298 (kcal/mol) = -113.69
S298 (cal/mol*K) = -17.31
G298 (kcal/mol) = -108.53
! Template reaction: Disproportionation ! Flux pairs: C2HO(283), S(435); S(715), C2H2O(282); ! From training reaction 63 used for Cd_pri_rad;O_Csrad ! Exact match found for rate rule [Cd_pri_rad;O_Csrad] ! Euclidian distance = 0 ! family: Disproportionation C2HO(283)+S(715)=C2H2O(282)+S(435) 3.010000e+13 0.000 0.000
1679. C2HO(283) + S(137) ⇔ C2H2O(282) + S(435) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.8+2.2+3.8+4.8
Arrhenius(A=(6.19098e-09,'m^3/(mol*s)'), n=4.34, Ea=(50.6264,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C/H3/OneDe;Cd_Cdd_rad/H] for rate rule [C/H3/CO;Cd_Cdd_rad/H] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 3.0 family: H_Abstraction""")
H298 (kcal/mol) = -16.40
S298 (cal/mol*K) = -3.55
G298 (kcal/mol) = -15.34
! Template reaction: H_Abstraction ! Flux pairs: S(137), S(435); C2HO(283), C2H2O(282); ! Estimated using template [C/H3/OneDe;Cd_Cdd_rad/H] for rate rule [C/H3/CO;Cd_Cdd_rad/H] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 3.0 ! family: H_Abstraction C2HO(283)+S(137)=C2H2O(282)+S(435) 6.190983e-03 4.340 12.100
1680. C2H2O(282) + S(435) ⇔ S(776) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.2+2.3+3.6+4.4
Arrhenius(A=(54.3214,'cm^3/(mol*s)','*|/',1.1507), n=3.00879, Ea=(47.9199,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R_R;CsJ-COHH] for rate rule [Od_Cdd;CsJ-COHH] Euclidian distance = 2.0 family: R_Addition_MultipleBond Ea raised from 42.1 to 47.9 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 10.06
S298 (cal/mol*K) = -31.26
G298 (kcal/mol) = 19.37
! Template reaction: R_Addition_MultipleBond ! Flux pairs: S(435), S(776); C2H2O(282), S(776); ! Estimated using template [R_R;CsJ-COHH] for rate rule [Od_Cdd;CsJ-COHH] ! Euclidian distance = 2.0 ! family: R_Addition_MultipleBond ! Ea raised from 42.1 to 47.9 kJ/mol to match endothermicity of reaction. C2H2O(282)+S(435)=S(776) 5.432140e+01 3.009 11.453
1681. C2H2O(282) + S(435) ⇔ S(777) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.2+2.2+3.5+4.2
Arrhenius(A=(0.001746,'m^3/(mol*s)'), n=2.51016, Ea=(50.099,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cds_Cdd;CsJ-OneDeHH] for rate rule [Cds-HH_Ck;CsJ-COHH] Euclidian distance = 2.23606797749979 family: R_Addition_MultipleBond""")
H298 (kcal/mol) = -22.64
S298 (cal/mol*K) = -27.49
G298 (kcal/mol) = -14.45
! Template reaction: R_Addition_MultipleBond ! Flux pairs: S(435), S(777); C2H2O(282), S(777); ! Estimated using template [Cds_Cdd;CsJ-OneDeHH] for rate rule [Cds-HH_Ck;CsJ-COHH] ! Euclidian distance = 2.23606797749979 ! family: R_Addition_MultipleBond C2H2O(282)+S(435)=S(777) 1.745997e+03 2.510 11.974
1682. C2H2O(282) + S(435) ⇔ S(778) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.0+3.3+4.3+4.9
Arrhenius(A=(54.3214,'cm^3/(mol*s)','*|/',1.1507), n=3.00879, Ea=(27.5684,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cd_R;CsJ-COHH] for rate rule [Ck_O;CsJ-COHH] Euclidian distance = 2.0 family: R_Addition_MultipleBond""")
H298 (kcal/mol) = -27.88
S298 (cal/mol*K) = -34.73
G298 (kcal/mol) = -17.53
! Template reaction: R_Addition_MultipleBond ! Flux pairs: S(435), S(778); C2H2O(282), S(778); ! Estimated using template [Cd_R;CsJ-COHH] for rate rule [Ck_O;CsJ-COHH] ! Euclidian distance = 2.0 ! family: R_Addition_MultipleBond C2H2O(282)+S(435)=S(778) 5.432140e+01 3.009 6.589
1683. S(779) ⇔ C2H2O(282) + S(435) Retroene
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.1+10.9+11.1+11.1
Arrhenius(A=(3.29914e+17,'s^-1'), n=-1.73308, Ea=(26.5219,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.16692063000437535, var=8.814681701569807, Tref=1000.0, N=65, correlation='Root',), comment="""BM rule fitted to 2 training reactions at node Root Total Standard Deviation in ln(k): 6.371362717619001 Exact match found for rate rule [Root] Euclidian distance = 0 family: Retroene""")
H298 (kcal/mol) = -116.84
S298 (cal/mol*K) = 21.70
G298 (kcal/mol) = -123.31
! Template reaction: Retroene ! Flux pairs: S(779), S(435); S(779), C2H2O(282); ! BM rule fitted to 2 training reactions at node Root ! Total Standard Deviation in ln(k): 6.371362717619001 ! Exact match found for rate rule [Root] ! Euclidian distance = 0 ! family: Retroene S(779)=C2H2O(282)+S(435) 3.299140e+17 -1.733 6.339
1684. S(780) ⇔ C2H2O(282) + S(435) Retroene
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.8+6.8+8.3+9.0
Arrhenius(A=(3.29914e+17,'s^-1'), n=-1.73308, Ea=(105.962,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.16692063000437535, var=8.814681701569807, Tref=1000.0, N=65, correlation='Root',), comment="""BM rule fitted to 2 training reactions at node Root Total Standard Deviation in ln(k): 6.371362717619001 Exact match found for rate rule [Root] Euclidian distance = 0 family: Retroene""")
H298 (kcal/mol) = -42.66
S298 (cal/mol*K) = 30.14
G298 (kcal/mol) = -51.64
! Template reaction: Retroene ! Flux pairs: S(780), S(435); S(780), C2H2O(282); ! BM rule fitted to 2 training reactions at node Root ! Total Standard Deviation in ln(k): 6.371362717619001 ! Exact match found for rate rule [Root] ! Euclidian distance = 0 ! family: Retroene S(780)=C2H2O(282)+S(435) 3.299140e+17 -1.733 25.326
1685. S(781) ⇔ S(435) + S(492) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -93.86
S298 (cal/mol*K) = 29.21
G298 (kcal/mol) = -102.56
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(781), S(435); S(781), S(492); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(781)=S(435)+S(492) 5.000000e+12 0.000 0.000
1686. S(782) ⇔ S(435) + S(492) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -93.81
S298 (cal/mol*K) = 24.46
G298 (kcal/mol) = -101.10
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(782), S(435); S(782), S(492); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(782)=S(435)+S(492) 5.000000e+12 0.000 0.000
1687. S(783) ⇔ S(435) + S(492) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -97.46
S298 (cal/mol*K) = 19.07
G298 (kcal/mol) = -103.14
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(783), S(435); S(783), S(492); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(783)=S(435)+S(492) 5.000000e+12 0.000 0.000
1688. S(784) ⇔ S(435) + S(492) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -100.79
S298 (cal/mol*K) = 17.84
G298 (kcal/mol) = -106.10
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(784), S(435); S(784), S(492); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(784)=S(435)+S(492) 5.000000e+12 0.000 0.000
1689. S(435) + S(492) ⇔ S(785) 2+2_cycloaddition_Cd
T/[K] 500100015002000
log10(k/[mole,m,s]) -19.3-6.6-2.2+0.1
Arrhenius(A=(1.05605e+06,'cm^3/(mol*s)'), n=1.86, Ea=(232.9,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [db;doublebond] for rate rule [db_2H;mb_CO_Nd2] Euclidian distance = 2.23606797749979 family: 2+2_cycloaddition_Cd""")
H298 (kcal/mol) = 31.56
S298 (cal/mol*K) = -37.48
G298 (kcal/mol) = 42.73
! Template reaction: 2+2_cycloaddition_Cd ! Flux pairs: S(492), S(785); S(435), S(785); ! Estimated using template [db;doublebond] for rate rule [db_2H;mb_CO_Nd2] ! Euclidian distance = 2.23606797749979 ! family: 2+2_cycloaddition_Cd S(435)+S(492)=S(785) 1.056050e+06 1.860 55.664
1690. S(435) + S(492) ⇔ S(786) 2+2_cycloaddition_Cd
T/[K] 500100015002000
log10(k/[mole,m,s]) -19.3-6.6-2.2+0.1
Arrhenius(A=(1.05605e+06,'cm^3/(mol*s)'), n=1.86, Ea=(232.9,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [db;doublebond] for rate rule [db_2H;mb_OC_Nd2] Euclidian distance = 2.23606797749979 family: 2+2_cycloaddition_Cd""")
H298 (kcal/mol) = 33.67
S298 (cal/mol*K) = -41.48
G298 (kcal/mol) = 46.03
! Template reaction: 2+2_cycloaddition_Cd ! Flux pairs: S(492), S(786); S(435), S(786); ! Estimated using template [db;doublebond] for rate rule [db_2H;mb_OC_Nd2] ! Euclidian distance = 2.23606797749979 ! family: 2+2_cycloaddition_Cd S(435)+S(492)=S(786) 1.056050e+06 1.860 55.664
1691. S(787) ⇔ S(435) + S(492) Cyclic_Ether_Formation
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.5+9.0+10.5+11.2
Arrhenius(A=(3.57916e+14,'s^-1'), n=-0.33125, Ea=(87.6317,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [R2OO_S;Y_rad_intra;OOR] Euclidian distance = 0 family: Cyclic_Ether_Formation""")
H298 (kcal/mol) = -4.37
S298 (cal/mol*K) = 23.57
G298 (kcal/mol) = -11.40
! Template reaction: Cyclic_Ether_Formation ! Flux pairs: S(787), S(435); S(787), S(492); ! Estimated using an average for rate rule [R2OO_S;Y_rad_intra;OOR] ! Euclidian distance = 0 ! family: Cyclic_Ether_Formation S(787)=S(435)+S(492) 3.579162e+14 -0.331 20.944
1692. S(788) ⇔ S(435) + S(492) Cyclic_Ether_Formation
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.1+8.3+10.3+11.2
Arrhenius(A=(1.384e+16,'s^-1'), n=-0.53, Ea=(120.35,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""From training reaction 29 used for R2OO_SCO;C_pri_rad_intra;OOR Exact match found for rate rule [R2OO_SCO;C_pri_rad_intra;OOR] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Cyclic_Ether_Formation""")
H298 (kcal/mol) = 28.76
S298 (cal/mol*K) = 24.19
G298 (kcal/mol) = 21.56
! Template reaction: Cyclic_Ether_Formation ! Flux pairs: S(788), S(435); S(788), S(492); ! From training reaction 29 used for R2OO_SCO;C_pri_rad_intra;OOR ! Exact match found for rate rule [R2OO_SCO;C_pri_rad_intra;OOR] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Cyclic_Ether_Formation S(788)=S(435)+S(492) 1.384000e+16 -0.530 28.764
1693. C2HO2(597) + S(713) ⇔ S(435) + S(492) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.8+5.7+5.6+5.6
Arrhenius(A=(2.42398e+06,'m^3/(mol*s)'), n=-0.233333, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C_sec_rad;Cmethyl_Csrad] for rate rule [C_rad/H/OneDeO;Cmethyl_Csrad] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 3.0 family: Disproportionation""")
H298 (kcal/mol) = -90.81
S298 (cal/mol*K) = -11.86
G298 (kcal/mol) = -87.27
! Template reaction: Disproportionation ! Flux pairs: C2HO2(597), S(435); S(713), S(492); ! Estimated using template [C_sec_rad;Cmethyl_Csrad] for rate rule [C_rad/H/OneDeO;Cmethyl_Csrad] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 3.0 ! family: Disproportionation C2HO2(597)+S(713)=S(435)+S(492) 2.423978e+12 -0.233 0.000
1694. C2HO2(597) + S(714) ⇔ S(435) + S(492) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.1+6.0+6.0+5.9
Arrhenius(A=(763000,'m^3/(mol*s)'), n=0, Ea=(-2.3012,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C_rad/H/OneDe;XH_s_Rrad] for rate rule [C_rad/H/OneDeO;XH_s_Rrad] Euclidian distance = 1.0 family: Disproportionation""")
H298 (kcal/mol) = -92.48
S298 (cal/mol*K) = -12.89
G298 (kcal/mol) = -88.64
! Template reaction: Disproportionation ! Estimated using template [C_rad/H/OneDe;XH_s_Rrad] for rate rule [C_rad/H/OneDeO;XH_s_Rrad] ! Euclidian distance = 1.0 ! family: Disproportionation C2HO2(597)+S(714)=S(435)+S(492) 7.630000e+11 0.000 -0.550
1695. C2HO2(710) + S(599) ⇔ S(435) + S(492) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.5+7.5+7.5+7.5
Arrhenius(A=(3.01e+13,'cm^3/(mol*s)','*|/',2.5), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 63 used for Cd_pri_rad;O_Csrad Exact match found for rate rule [Cd_pri_rad;O_Csrad] Euclidian distance = 0 family: Disproportionation""")
H298 (kcal/mol) = -84.28
S298 (cal/mol*K) = -11.70
G298 (kcal/mol) = -80.80
! Template reaction: Disproportionation ! From training reaction 63 used for Cd_pri_rad;O_Csrad ! Exact match found for rate rule [Cd_pri_rad;O_Csrad] ! Euclidian distance = 0 ! family: Disproportionation C2HO2(710)+S(599)=S(435)+S(492) 3.010000e+13 0.000 0.000
1696. C2HO2(710) + S(600) ⇔ S(435) + S(492) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.9+5.9+5.9+5.9
Arrhenius(A=(8.43e+11,'cm^3/(mol*s)','*|/',4), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [Cd_pri_rad;C/H/NdNd_Rrad] for rate rule [Cd_pri_rad;C/H/NdNd_Orad] Euclidian distance = 1.0 family: Disproportionation""")
H298 (kcal/mol) = -89.04
S298 (cal/mol*K) = -9.99
G298 (kcal/mol) = -86.06
! Template reaction: Disproportionation ! Estimated using template [Cd_pri_rad;C/H/NdNd_Rrad] for rate rule [Cd_pri_rad;C/H/NdNd_Orad] ! Euclidian distance = 1.0 ! family: Disproportionation C2HO2(710)+S(600)=S(435)+S(492) 8.430000e+11 0.000 0.000
1697. S(435) + S(492) ⇔ C2HO2(597) + S(421) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.2+2.2+4.1+5.2
Arrhenius(A=(3.008e-13,'m^3/(mol*s)'), n=5.77, Ea=(50.3754,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cs_H;O_rad/Cd] for rate rule [C/H2/OneDeO;O_rad/Cd] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 4.0 family: H_Abstraction""")
H298 (kcal/mol) = -12.66
S298 (cal/mol*K) = 4.94
G298 (kcal/mol) = -14.13
! Template reaction: H_Abstraction ! Flux pairs: S(435), S(421); S(492), C2HO2(597); ! Estimated using template [Cs_H;O_rad/Cd] for rate rule [C/H2/OneDeO;O_rad/Cd] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 4.0 ! family: H_Abstraction S(435)+S(492)=C2HO2(597)+S(421) 3.008000e-07 5.770 12.040
1698. S(435) + S(492) ⇔ S(789) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -7.9-1.2+1.0+2.1
Arrhenius(A=(2.6e+11,'cm^3/(mol*s)'), n=0, Ea=(127.151,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [R_R;O_rad/OneDe] for rate rule [Od_CO-NdNd;O_rad/OneDe] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond Ea raised from 124.5 to 127.2 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 29.75
S298 (cal/mol*K) = -27.05
G298 (kcal/mol) = 37.81
! Template reaction: R_Addition_MultipleBond ! Flux pairs: S(435), S(789); S(492), S(789); ! Estimated using template [R_R;O_rad/OneDe] for rate rule [Od_CO-NdNd;O_rad/OneDe] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 2.0 ! family: R_Addition_MultipleBond ! Ea raised from 124.5 to 127.2 kJ/mol to match endothermicity of reaction. S(435)+S(492)=S(789) 2.600000e+11 0.000 30.390
1699. S(435) + S(492) ⇔ S(790) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.9+2.3+3.3+3.8
Arrhenius(A=(2.6e+11,'cm^3/(mol*s)'), n=0, Ea=(60.12,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [CO_O;O_rad/OneDe] for rate rule [CO-NdNd_O;O_rad/OneDe] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond""")
H298 (kcal/mol) = -3.78
S298 (cal/mol*K) = -27.02
G298 (kcal/mol) = 4.27
! Template reaction: R_Addition_MultipleBond ! Flux pairs: S(435), S(790); S(492), S(790); ! Estimated using template [CO_O;O_rad/OneDe] for rate rule [CO-NdNd_O;O_rad/OneDe] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: R_Addition_MultipleBond S(435)+S(492)=S(790) 2.600000e+11 0.000 14.369
1700. S(791) ⇔ S(435) + S(492) Retroene
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.6+8.5+9.5+10.0
Arrhenius(A=(1.49769e+10,'s^-1'), n=0.382551, Ea=(54.0098,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0799311574974701, var=12.366847956955514, Tref=1000.0, N=34, correlation='Root_N-1R!H->C',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R!H->C Total Standard Deviation in ln(k): 7.250789573970193 Exact match found for rate rule [Root_N-1R!H->C] Euclidian distance = 0 family: Retroene""")
H298 (kcal/mol) = -65.92
S298 (cal/mol*K) = 26.89
G298 (kcal/mol) = -73.93
! Template reaction: Retroene ! Flux pairs: S(791), S(435); S(791), S(492); ! BM rule fitted to 2 training reactions at node Root_N-1R!H->C ! Total Standard Deviation in ln(k): 7.250789573970193 ! Exact match found for rate rule [Root_N-1R!H->C] ! Euclidian distance = 0 ! family: Retroene S(791)=S(435)+S(492) 1.497690e+10 0.383 12.909
1701. S(792) ⇔ S(435) + S(492) Retroene
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.4+8.7+9.8+10.4
Arrhenius(A=(4.49307e+10,'s^-1'), n=0.382551, Ea=(59.7793,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0799311574974701, var=12.366847956955514, Tref=1000.0, N=34, correlation='Root_N-1R!H->C',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R!H->C Total Standard Deviation in ln(k): 7.250789573970193 Exact match found for rate rule [Root_N-1R!H->C] Euclidian distance = 0 Multiplied by reaction path degeneracy 3.0 family: Retroene""")
H298 (kcal/mol) = -60.92
S298 (cal/mol*K) = 29.16
G298 (kcal/mol) = -69.61
! Template reaction: Retroene ! Flux pairs: S(792), S(435); S(792), S(492); ! BM rule fitted to 2 training reactions at node Root_N-1R!H->C ! Total Standard Deviation in ln(k): 7.250789573970193 ! Exact match found for rate rule [Root_N-1R!H->C] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 3.0 ! family: Retroene S(792)=S(435)+S(492) 4.493070e+10 0.383 14.288
1702. S(793) ⇔ S(435) + S(492) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -97.46
S298 (cal/mol*K) = 19.07
G298 (kcal/mol) = -103.14
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(793), S(435); S(793), S(492); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(793)=S(435)+S(492) 5.000000e+12 0.000 0.000
1703. S(794) ⇔ S(435) + S(492) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -148.44
S298 (cal/mol*K) = 15.89
G298 (kcal/mol) = -153.17
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(794), S(435); S(794), S(492); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(794)=S(435)+S(492) 5.000000e+12 0.000 0.000
1704. S(435) + S(492) ⇔ S(795) 2+2_cycloaddition_CO
T/[K] 500100015002000
log10(k/[mole,m,s]) -32.3-13.7-7.2-3.8
Arrhenius(A=(4.638e-07,'m^3/(mol*s)'), n=3.416, Ea=(336.549,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [CO;mb_CO] for rate rule [CO_Nd2;mb_CO] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: 2+2_cycloaddition_CO Ea raised from 334.2 to 336.5 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 79.87
S298 (cal/mol*K) = -41.91
G298 (kcal/mol) = 92.36
! Template reaction: 2+2_cycloaddition_CO ! Flux pairs: S(435), S(795); S(492), S(795); ! Estimated using template [CO;mb_CO] for rate rule [CO_Nd2;mb_CO] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: 2+2_cycloaddition_CO ! Ea raised from 334.2 to 336.5 kJ/mol to match endothermicity of reaction. S(435)+S(492)=S(795) 4.638000e-01 3.416 80.437
1705. S(435) + S(492) ⇔ S(796) 2+2_cycloaddition_CO
T/[K] 500100015002000
log10(k/[mole,m,s]) -30.8-12.9-6.7-3.5
Arrhenius(A=(4.638e-07,'m^3/(mol*s)'), n=3.416, Ea=(322.616,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [CO;doublebond] for rate rule [CO_Nd2;mb_OC] Euclidian distance = 1.4142135623730951 Multiplied by reaction path degeneracy 2.0 family: 2+2_cycloaddition_CO""")
H298 (kcal/mol) = 36.67
S298 (cal/mol*K) = -32.46
G298 (kcal/mol) = 46.34
! Template reaction: 2+2_cycloaddition_CO ! Flux pairs: S(435), S(796); S(492), S(796); ! Estimated using template [CO;doublebond] for rate rule [CO_Nd2;mb_OC] ! Euclidian distance = 1.4142135623730951 ! Multiplied by reaction path degeneracy 2.0 ! family: 2+2_cycloaddition_CO S(435)+S(492)=S(796) 4.638000e-01 3.416 77.107
1706. C2HO2(597) + S(715) ⇔ S(435) + S(492) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.4+6.4+6.4
Arrhenius(A=(2.35e+12,'cm^3/(mol*s)','*|/',5), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [C_sec_rad;O_Csrad] for rate rule [C_rad/H/OneDeO;O_Csrad] Euclidian distance = 2.0 family: Disproportionation""")
H298 (kcal/mol) = -87.72
S298 (cal/mol*K) = -14.59
G298 (kcal/mol) = -83.37
! Template reaction: Disproportionation ! Flux pairs: C2HO2(597), S(435); S(715), S(492); ! Estimated using template [C_sec_rad;O_Csrad] for rate rule [C_rad/H/OneDeO;O_Csrad] ! Euclidian distance = 2.0 ! family: Disproportionation C2HO2(597)+S(715)=S(435)+S(492) 2.350000e+12 0.000 0.000
1707. S(435) + S(492) ⇔ C2HO2(597) + S(137) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.1+2.8+4.1+4.9
Arrhenius(A=(2.28658e-09,'m^3/(mol*s)'), n=4.33836, Ea=(30.7893,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C/H2/OneDe;C_pri_rad] for rate rule [C/H2/OneDeO;C_rad/H2/CO] Euclidian distance = 1.4142135623730951 Multiplied by reaction path degeneracy 2.0 family: H_Abstraction""")
H298 (kcal/mol) = -9.57
S298 (cal/mol*K) = 0.83
G298 (kcal/mol) = -9.82
! Template reaction: H_Abstraction ! Flux pairs: S(435), S(137); S(492), C2HO2(597); ! Estimated using template [C/H2/OneDe;C_pri_rad] for rate rule [C/H2/OneDeO;C_rad/H2/CO] ! Euclidian distance = 1.4142135623730951 ! Multiplied by reaction path degeneracy 2.0 ! family: H_Abstraction S(435)+S(492)=C2HO2(597)+S(137) 2.286578e-03 4.338 7.359
1708. S(435) + S(492) ⇔ S(797) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.0+3.3+4.3+4.9
Arrhenius(A=(54.3214,'cm^3/(mol*s)','*|/',1.1507), n=3.00879, Ea=(27.5684,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R_R;CsJ-COHH] for rate rule [Od_CO-NdNd;CsJ-COHH] Euclidian distance = 3.0 family: R_Addition_MultipleBond""")
H298 (kcal/mol) = 3.93
S298 (cal/mol*K) = -30.30
G298 (kcal/mol) = 12.95
! Template reaction: R_Addition_MultipleBond ! Flux pairs: S(435), S(797); S(492), S(797); ! Estimated using template [R_R;CsJ-COHH] for rate rule [Od_CO-NdNd;CsJ-COHH] ! Euclidian distance = 3.0 ! family: R_Addition_MultipleBond S(435)+S(492)=S(797) 5.432140e+01 3.009 6.589
1709. S(435) + S(492) ⇔ S(798) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.0+3.3+4.3+4.9
Arrhenius(A=(54.3214,'cm^3/(mol*s)','*|/',1.1507), n=3.00879, Ea=(27.5684,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [CO_O;CsJ-COHH] for rate rule [CO-NdNd_O;CsJ-COHH] Euclidian distance = 1.0 family: R_Addition_MultipleBond""")
H298 (kcal/mol) = -6.72
S298 (cal/mol*K) = -35.24
G298 (kcal/mol) = 3.78
! Template reaction: R_Addition_MultipleBond ! Flux pairs: S(435), S(798); S(492), S(798); ! Estimated using template [CO_O;CsJ-COHH] for rate rule [CO-NdNd_O;CsJ-COHH] ! Euclidian distance = 1.0 ! family: R_Addition_MultipleBond S(435)+S(492)=S(798) 5.432140e+01 3.009 6.589
1710. S(799) ⇔ S(435) + S(492) Retroene
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.7+11.2+11.3+11.3
Arrhenius(A=(3.29914e+17,'s^-1'), n=-1.73308, Ea=(20.5169,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.16692063000437535, var=8.814681701569807, Tref=1000.0, N=65, correlation='Root',), comment="""BM rule fitted to 2 training reactions at node Root Total Standard Deviation in ln(k): 6.371362717619001 Exact match found for rate rule [Root] Euclidian distance = 0 family: Retroene""")
H298 (kcal/mol) = -126.66
S298 (cal/mol*K) = 18.66
G298 (kcal/mol) = -132.22
! Template reaction: Retroene ! Flux pairs: S(799), S(435); S(799), S(492); ! BM rule fitted to 2 training reactions at node Root ! Total Standard Deviation in ln(k): 6.371362717619001 ! Exact match found for rate rule [Root] ! Euclidian distance = 0 ! family: Retroene S(799)=S(435)+S(492) 3.299140e+17 -1.733 4.904
1711. S(800) ⇔ S(435) + S(492) Retroene
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.0+7.9+9.1+9.6
Arrhenius(A=(3.29914e+17,'s^-1'), n=-1.73308, Ea=(84.348,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.16692063000437535, var=8.814681701569807, Tref=1000.0, N=65, correlation='Root',), comment="""BM rule fitted to 2 training reactions at node Root Total Standard Deviation in ln(k): 6.371362717619001 Exact match found for rate rule [Root] Euclidian distance = 0 family: Retroene""")
H298 (kcal/mol) = -57.83
S298 (cal/mol*K) = 26.42
G298 (kcal/mol) = -65.71
! Template reaction: Retroene ! Flux pairs: S(800), S(435); S(800), S(492); ! BM rule fitted to 2 training reactions at node Root ! Total Standard Deviation in ln(k): 6.371362717619001 ! Exact match found for rate rule [Root] ! Euclidian distance = 0 ! family: Retroene S(800)=S(435)+S(492) 3.299140e+17 -1.733 20.160
1712. oxygen(2) + CH2(T)(8) ⇔ CH2O2(18) Birad_R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.3+3.1+3.9+4.4
Arrhenius(A=(6.45208e+07,'m^3/(mol*s)'), n=-0.594572, Ea=(56.8079,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Y_rad;Birad] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Birad_R_Recombination""")
H298 (kcal/mol) = -42.61
S298 (cal/mol*K) = -31.58
G298 (kcal/mol) = -33.20
! Template reaction: Birad_R_Recombination ! Flux pairs: CH2(T)(8), CH2O2(18); oxygen(2), CH2O2(18); ! Estimated using an average for rate rule [Y_rad;Birad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Birad_R_Recombination oxygen(2)+CH2(T)(8)=CH2O2(18) 6.452085e+13 -0.595 13.577
1713. HO2(7) + CH(801) ⇔ oxygen(2) + CH2(T)(8) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.4+5.1+4.9+4.9
Arrhenius(A=(49497.5,'m^3/(mol*s)'), n=0, Ea=(-6.8513,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Orad_O_H;Y_rad_birad_trirad_quadrad] for rate rule [Orad_O_H;CH_quartet] Euclidian distance = 2.0 family: H_Abstraction""")
H298 (kcal/mol) = -48.94
S298 (cal/mol*K) = -2.79
G298 (kcal/mol) = -48.10
! Template reaction: H_Abstraction ! Flux pairs: HO2(7), oxygen(2); CH(801), CH2(T)(8); ! Estimated using template [Orad_O_H;Y_rad_birad_trirad_quadrad] for rate rule [Orad_O_H;CH_quartet] ! Euclidian distance = 2.0 ! family: H_Abstraction HO2(7)+CH(801)=oxygen(2)+CH2(T)(8) 4.949747e+10 0.000 -1.637
1714. OO(11) + CH(801) ⇔ HO2(7) + CH2(T)(8) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.0+2.5+3.9+4.8
Arrhenius(A=(1.15836e-05,'m^3/(mol*s)'), n=3.32167, Ea=(48.2588,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [H2O2;Y_rad_birad_trirad_quadrad] for rate rule [H2O2;CH_quartet] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: H_Abstraction""")
H298 (kcal/mol) = -15.48
S298 (cal/mol*K) = 2.00
G298 (kcal/mol) = -16.08
! Template reaction: H_Abstraction ! Flux pairs: OO(11), HO2(7); CH(801), CH2(T)(8); ! Estimated using template [H2O2;Y_rad_birad_trirad_quadrad] for rate rule [H2O2;CH_quartet] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: H_Abstraction OO(11)+CH(801)=HO2(7)+CH2(T)(8) 1.158364e+01 3.322 11.534
1715. CH(801) + CH3O(36) ⇔ CH2(T)(8) + CH2O(25) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.2+7.2+7.2+7.2
Arrhenius(A=(1.71903e+07,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad_birad_trirad_quadrad;O_Csrad] for rate rule [CH_quartet;O_Csrad] Euclidian distance = 2.0 family: Disproportionation""")
H298 (kcal/mol) = -69.13
S298 (cal/mol*K) = -3.82
G298 (kcal/mol) = -67.99
! Template reaction: Disproportionation ! Flux pairs: CH(801), CH2(T)(8); CH3O(36), CH2O(25); ! Estimated using template [Y_rad_birad_trirad_quadrad;O_Csrad] for rate rule [CH_quartet;O_Csrad] ! Euclidian distance = 2.0 ! family: Disproportionation CH(801)+CH3O(36)=CH2(T)(8)+CH2O(25) 1.719028e+13 0.000 0.000
1716. CH(801) + CH3O(17) ⇔ CH2(T)(8) + CH2O(25) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.7+7.7+7.7+7.7
Arrhenius(A=(5.43e+13,'cm^3/(mol*s)','*|/',3.16), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1000,'K'), comment="""Estimated using template [Y_rad_birad_trirad_quadrad;Cmethyl_Orad] for rate rule [CH_quartet;Cmethyl_Orad] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 3.0 family: Disproportionation""")
H298 (kcal/mol) = -76.89
S298 (cal/mol*K) = -3.43
G298 (kcal/mol) = -75.86
! Template reaction: Disproportionation ! Estimated using template [Y_rad_birad_trirad_quadrad;Cmethyl_Orad] for rate rule [CH_quartet;Cmethyl_Orad] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 3.0 ! family: Disproportionation CH(801)+CH3O(17)=CH2(T)(8)+CH2O(25) 5.430000e+13 0.000 0.000
1717. CH2(T)(8) + CH2O(25) ⇔ C2H4O(802) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.0+5.4+6.5+7.1
Arrhenius(A=(2330,'cm^3/(mol*s)'), n=3.17, Ea=(28.0328,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [Od_CO-HH;YJ] for rate rule [Od_CO-HH;CH2_triplet] Euclidian distance = 2.0 family: R_Addition_MultipleBond""")
H298 (kcal/mol) = -21.89
S298 (cal/mol*K) = -31.52
G298 (kcal/mol) = -12.50
! Template reaction: R_Addition_MultipleBond ! Flux pairs: CH2(T)(8), C2H4O(802); CH2O(25), C2H4O(802); ! Estimated using template [Od_CO-HH;YJ] for rate rule [Od_CO-HH;CH2_triplet] ! Euclidian distance = 2.0 ! family: R_Addition_MultipleBond CH2(T)(8)+CH2O(25)=C2H4O(802) 2.330000e+03 3.170 6.700
1718. CH2(T)(8) + CH2O(25) ⇔ C2H4O(193) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.2+2.9+4.0+4.7
Arrhenius(A=(10.1845,'m^3/(mol*s)'), n=1.51316, Ea=(51.0137,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [CO-HH_O;YJ] for rate rule [CO-HH_O;CH2_triplet] Euclidian distance = 2.0 family: R_Addition_MultipleBond""")
H298 (kcal/mol) = -21.07
S298 (cal/mol*K) = -28.59
G298 (kcal/mol) = -12.55
! Template reaction: R_Addition_MultipleBond ! Flux pairs: CH2(T)(8), C2H4O(193); CH2O(25), C2H4O(193); ! Estimated using template [CO-HH_O;YJ] for rate rule [CO-HH_O;CH2_triplet] ! Euclidian distance = 2.0 ! family: R_Addition_MultipleBond CH2(T)(8)+CH2O(25)=C2H4O(193) 1.018447e+07 1.513 12.193
1719. CH(801) + CHO2(133) ⇔ CO2(114) + CH2(T)(8) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.5+6.8+6.9+7.1
Arrhenius(A=(8470.55,'m^3/(mol*s)'), n=0.944813, Ea=(-0.474915,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad_birad_trirad_quadrad;O_Rrad] for rate rule [CH_quartet;O_COrad] Euclidian distance = 2.23606797749979 family: Disproportionation""")
H298 (kcal/mol) = -101.10
S298 (cal/mol*K) = -6.37
G298 (kcal/mol) = -99.20
! Template reaction: Disproportionation ! Flux pairs: CH(801), CH2(T)(8); CHO2(133), CO2(114); ! Estimated using template [Y_rad_birad_trirad_quadrad;O_Rrad] for rate rule [CH_quartet;O_COrad] ! Euclidian distance = 2.23606797749979 ! family: Disproportionation CH(801)+CHO2(133)=CO2(114)+CH2(T)(8) 8.470552e+09 0.945 -0.114
1720. CH(801) + CHO2(70) ⇔ CO2(114) + CH2(T)(8) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.1+5.7+5.9+6.1
Arrhenius(A=(28864.8,'m^3/(mol*s)'), n=0.548652, Ea=(8.30102,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad_birad_trirad_quadrad;XH_s_Rrad] for rate rule [CH_quartet;COpri_Orad] Euclidian distance = 2.8284271247461903 family: Disproportionation""")
H298 (kcal/mol) = -104.35
S298 (cal/mol*K) = -5.00
G298 (kcal/mol) = -102.86
! Template reaction: Disproportionation ! Estimated using template [Y_rad_birad_trirad_quadrad;XH_s_Rrad] for rate rule [CH_quartet;COpri_Orad] ! Euclidian distance = 2.8284271247461903 ! family: Disproportionation CH(801)+CHO2(70)=CO2(114)+CH2(T)(8) 2.886482e+10 0.549 1.984
1721. CO2(114) + CH2(T)(8) ⇔ S(595) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.0+4.5+5.9+6.6
Arrhenius(A=(23.3993,'m^3/(mol*s)'), n=2.021, Ea=(55.3104,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Od_R;YJ] for rate rule [Od_Cdd-O2d;CH2_triplet] Euclidian distance = 2.8284271247461903 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond Ea raised from 50.1 to 55.3 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 11.96
S298 (cal/mol*K) = -27.60
G298 (kcal/mol) = 20.19
! Template reaction: R_Addition_MultipleBond ! Flux pairs: CH2(T)(8), S(595); CO2(114), S(595); ! Estimated using template [Od_R;YJ] for rate rule [Od_Cdd-O2d;CH2_triplet] ! Euclidian distance = 2.8284271247461903 ! Multiplied by reaction path degeneracy 2.0 ! family: R_Addition_MultipleBond ! Ea raised from 50.1 to 55.3 kJ/mol to match endothermicity of reaction. CO2(114)+CH2(T)(8)=S(595) 2.339932e+07 2.021 13.220
1722. CH(801) + C2H5(58) ⇔ CH2(T)(8) + C2H4(166) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.9+5.4+6.0+6.2
Arrhenius(A=(3.90321e+07,'m^3/(mol*s)'), n=-0.17, Ea=(31.3748,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad_birad_trirad_quadrad;Cmethyl_Csrad] for rate rule [CH_quartet;Cmethyl_Csrad] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 3.0 family: Disproportionation""")
H298 (kcal/mol) = -64.58
S298 (cal/mol*K) = -4.48
G298 (kcal/mol) = -63.25
! Template reaction: Disproportionation ! Flux pairs: CH(801), CH2(T)(8); C2H5(58), C2H4(166); ! Estimated using template [Y_rad_birad_trirad_quadrad;Cmethyl_Csrad] for rate rule [CH_quartet;Cmethyl_Csrad] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 3.0 ! family: Disproportionation CH(801)+C2H5(58)=CH2(T)(8)+C2H4(166) 3.903211e+13 -0.170 7.499
1724. CH(801) + C2H3(183) ⇔ CH2(T)(8) + C#C(234) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.9+5.2+5.2+5.2
Arrhenius(A=(5.2e+15,'cm^3/(mol*s)','*|/',5), n=-1.26, Ea=(13.849,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Estimated using template [Y_rad_birad_trirad_quadrad;Cds/H2_d_Crad] for rate rule [CH_quartet;Cds/H2_d_Crad] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -66.26
S298 (cal/mol*K) = -5.66
G298 (kcal/mol) = -64.58
! Template reaction: Disproportionation ! Flux pairs: CH(801), CH2(T)(8); C2H3(183), C#C(234); ! Estimated using template [Y_rad_birad_trirad_quadrad;Cds/H2_d_Crad] for rate rule [CH_quartet;Cds/H2_d_Crad] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation CH(801)+C2H3(183)=CH2(T)(8)+C#C(234) 5.200000e+15 -1.260 3.310
1725. CH3(5) + C2H(246) ⇔ CH2(T)(8) + C#C(234) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.4+4.6+5.5+6.0
Arrhenius(A=(4.8e+06,'cm^3/(mol*s)'), n=1.87, Ea=(31.6729,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Estimated using template [CH3_rad_H;Y_rad] for rate rule [CH3_rad_H;Ct_rad/Ct] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 3.0 family: H_Abstraction""")
H298 (kcal/mol) = -21.93
S298 (cal/mol*K) = -3.22
G298 (kcal/mol) = -20.97
! Template reaction: H_Abstraction ! Flux pairs: CH3(5), CH2(T)(8); C2H(246), C#C(234); ! Estimated using template [CH3_rad_H;Y_rad] for rate rule [CH3_rad_H;Ct_rad/Ct] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 3.0 ! family: H_Abstraction CH3(5)+C2H(246)=CH2(T)(8)+C#C(234) 4.800000e+06 1.870 7.570
1726. CH2(T)(8) + C#C(234) ⇔ C3H4(270) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.5+5.8+6.3+6.6
Arrhenius(A=(3772.39,'m^3/(mol*s)'), n=1.05332, Ea=(17.9296,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Ct-H_Ct-H;YJ] for rate rule [Ct-H_Ct-H;CH2_triplet] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond""")
H298 (kcal/mol) = -54.18
S298 (cal/mol*K) = -28.67
G298 (kcal/mol) = -45.63
! Template reaction: R_Addition_MultipleBond ! Flux pairs: CH2(T)(8), C3H4(270); C#C(234), C3H4(270); ! Estimated using template [Ct-H_Ct-H;YJ] for rate rule [Ct-H_Ct-H;CH2_triplet] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: R_Addition_MultipleBond CH2(T)(8)+C#C(234)=C3H4(270) 3.772393e+09 1.053 4.285
1727. CH(801) + C2H3O(403) ⇔ CH2(T)(8) + C2H2O(282) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.5+6.8+6.9+7.1
Arrhenius(A=(8470.55,'m^3/(mol*s)'), n=0.944813, Ea=(-0.474915,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad_birad_trirad_quadrad;O_Rrad] for rate rule [CH_quartet;O_Cdrad] Euclidian distance = 2.23606797749979 family: Disproportionation""")
H298 (kcal/mol) = -80.40
S298 (cal/mol*K) = -6.58
G298 (kcal/mol) = -78.44
! Template reaction: Disproportionation ! Flux pairs: CH(801), CH2(T)(8); C2H3O(403), C2H2O(282); ! Estimated using template [Y_rad_birad_trirad_quadrad;O_Rrad] for rate rule [CH_quartet;O_Cdrad] ! Euclidian distance = 2.23606797749979 ! family: Disproportionation CH(801)+C2H3O(403)=CH2(T)(8)+C2H2O(282) 8.470552e+09 0.945 -0.114
1728. CH(801) + C2H3O(404) ⇔ CH2(T)(8) + C2H2O(282) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.6+6.5+6.8+6.9
Arrhenius(A=(1.46117e+06,'m^3/(mol*s)'), n=0.344728, Ea=(13.9535,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad_birad_trirad_quadrad;Cmethyl_Rrad] for rate rule [CH_quartet;Cmethyl_COrad] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 3.0 family: Disproportionation""")
H298 (kcal/mol) = -57.00
S298 (cal/mol*K) = -5.07
G298 (kcal/mol) = -55.49
! Template reaction: Disproportionation ! Estimated using template [Y_rad_birad_trirad_quadrad;Cmethyl_Rrad] for rate rule [CH_quartet;Cmethyl_COrad] ! Euclidian distance = 2.23606797749979 ! Multiplied by reaction path degeneracy 3.0 ! family: Disproportionation CH(801)+C2H3O(404)=CH2(T)(8)+C2H2O(282) 1.461171e+12 0.345 3.335
1729. CH(801) + C2H3O(288) ⇔ CH2(T)(8) + C2H2O(282) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.3+3.7+4.2+4.4
Arrhenius(A=(127973,'m^3/(mol*s)'), n=0, Ea=(27.2657,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad_birad_trirad_quadrad;Cdpri_Rrad] for rate rule [CH_quartet;Cdpri_Orad] Euclidian distance = 2.23606797749979 family: Disproportionation""")
H298 (kcal/mol) = -56.67
S298 (cal/mol*K) = -0.99
G298 (kcal/mol) = -56.37
! Template reaction: Disproportionation ! Estimated using template [Y_rad_birad_trirad_quadrad;Cdpri_Rrad] for rate rule [CH_quartet;Cdpri_Orad] ! Euclidian distance = 2.23606797749979 ! family: Disproportionation CH(801)+C2H3O(288)=CH2(T)(8)+C2H2O(282) 1.279734e+11 0.000 6.517
1730. CH2(T)(8) + C2H2O(282) ⇔ CH3(5) + C2HO(283) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.2+4.7+5.9+6.6
Arrhenius(A=(8.55226e-06,'m^3/(mol*s)'), n=3.73841, Ea=(27.1093,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cd_Cdd/H2;Y_rad_birad_trirad_quadrad] for rate rule [Cd_Cdd/H2;CH2_triplet] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: H_Abstraction""")
H298 (kcal/mol) = 0.43
S298 (cal/mol*K) = 2.50
G298 (kcal/mol) = -0.31
! Template reaction: H_Abstraction ! Flux pairs: CH2(T)(8), CH3(5); C2H2O(282), C2HO(283); ! Estimated using template [Cd_Cdd/H2;Y_rad_birad_trirad_quadrad] for rate rule [Cd_Cdd/H2;CH2_triplet] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: H_Abstraction CH2(T)(8)+C2H2O(282)=CH3(5)+C2HO(283) 8.552260e+00 3.738 6.479
1731. CH2(T)(8) + C2H2O(282) ⇔ C3H4O(803) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.6+0.6+0.8+0.7
Arrhenius(A=(1.6e+32,'cm^3/(mol*s)'), n=-7.07, Ea=(83.5545,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [R_R;CH2_triplet] for rate rule [Od_Cdd;CH2_triplet] Euclidian distance = 2.0 family: R_Addition_MultipleBond""")
H298 (kcal/mol) = -10.83
S298 (cal/mol*K) = -25.74
G298 (kcal/mol) = -3.16
! Template reaction: R_Addition_MultipleBond ! Flux pairs: CH2(T)(8), C3H4O(803); C2H2O(282), C3H4O(803); ! Estimated using template [R_R;CH2_triplet] for rate rule [Od_Cdd;CH2_triplet] ! Euclidian distance = 2.0 ! family: R_Addition_MultipleBond CH2(T)(8)+C2H2O(282)=C3H4O(803) 1.600000e+32 -7.070 19.970
1732. CH2(T)(8) + C2H2O(282) ⇔ C3H4O(804) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.1+5.2+6.1+6.6
Arrhenius(A=(3.59411,'m^3/(mol*s)'), n=2.04192, Ea=(28.1049,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cds-HH_Ck;YJ] for rate rule [Cds-HH_Ck;CH2_triplet] Euclidian distance = 2.0 family: R_Addition_MultipleBond""")
H298 (kcal/mol) = -38.14
S298 (cal/mol*K) = -25.85
G298 (kcal/mol) = -30.44
! Template reaction: R_Addition_MultipleBond ! Flux pairs: CH2(T)(8), C3H4O(804); C2H2O(282), C3H4O(804); ! Estimated using template [Cds-HH_Ck;YJ] for rate rule [Cds-HH_Ck;CH2_triplet] ! Euclidian distance = 2.0 ! family: R_Addition_MultipleBond CH2(T)(8)+C2H2O(282)=C3H4O(804) 3.594109e+06 2.042 6.717
1733. CH2(T)(8) + C2H2O(282) ⇔ C3H4O(805) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.4+8.0+8.3+8.5
Arrhenius(A=(7048.5,'m^3/(mol*s)'), n=1.43107, Ea=(2.92155,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [Ck_O;YJ] for rate rule [Ck_O;CH2_triplet] Euclidian distance = 2.0 family: R_Addition_MultipleBond""")
H298 (kcal/mol) = -57.44
S298 (cal/mol*K) = -30.79
G298 (kcal/mol) = -48.26
! Template reaction: R_Addition_MultipleBond ! Flux pairs: CH2(T)(8), C3H4O(805); C2H2O(282), C3H4O(805); ! Estimated using template [Ck_O;YJ] for rate rule [Ck_O;CH2_triplet] ! Euclidian distance = 2.0 ! family: R_Addition_MultipleBond CH2(T)(8)+C2H2O(282)=C3H4O(805) 7.048498e+09 1.431 0.698
1734. CH2(T)(8) + C2H4(167) ⇔ C3H6(211) Birad_R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.3+3.1+3.9+4.4
Arrhenius(A=(6.45208e+07,'m^3/(mol*s)'), n=-0.594572, Ea=(56.8079,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Y_rad;Birad] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Birad_R_Recombination""")
H298 (kcal/mol) = -98.49
S298 (cal/mol*K) = -37.22
G298 (kcal/mol) = -87.40
! Template reaction: Birad_R_Recombination ! Flux pairs: C2H4(167), C3H6(211); CH2(T)(8), C3H6(211); ! Estimated using an average for rate rule [Y_rad;Birad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Birad_R_Recombination CH2(T)(8)+C2H4(167)=C3H6(211) 6.452085e+13 -0.595 13.577
1735. H(6) + C3H5(806) ⇔ C3H6(211) Birad_R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+7.0+7.0+7.0
Arrhenius(A=(1e+07,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [H_rad;Birad] Euclidian distance = 0 family: Birad_R_Recombination""")
H298 (kcal/mol) = -110.20
S298 (cal/mol*K) = -27.56
G298 (kcal/mol) = -101.99
! Template reaction: Birad_R_Recombination ! Flux pairs: H(6), C3H6(211); C3H5(806), C3H6(211); ! Estimated using an average for rate rule [H_rad;Birad] ! Euclidian distance = 0 ! family: Birad_R_Recombination H(6)+C3H5(806)=C3H6(211) 1.000000e+13 0.000 0.000
1736. C3H6(211) ⇔ C1CC1(807) Birad_recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.2+10.6+10.7+10.8
Arrhenius(A=(7.38971e+10,'s^-1'), n=0.0476667, Ea=(8.08907,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Rn;C_rad_out_2H;Cpri_rad_out_2H] for rate rule [R3_SS;C_rad_out_2H;Cpri_rad_out_2H] Euclidian distance = 2.0 family: Birad_recombination""")
H298 (kcal/mol) = -59.92
S298 (cal/mol*K) = -14.62
G298 (kcal/mol) = -55.57
! Template reaction: Birad_recombination ! Flux pairs: C3H6(211), C1CC1(807); ! Estimated using template [Rn;C_rad_out_2H;Cpri_rad_out_2H] for rate rule [R3_SS;C_rad_out_2H;Cpri_rad_out_2H] ! Euclidian distance = 2.0 ! family: Birad_recombination C3H6(211)=C1CC1(807) 7.389708e+10 0.048 1.933
1738. H(6) + C3H5(273) ⇔ C3H6(211) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.3+6.3+6.8+7.1
Arrhenius(A=(170.395,'m^3/(mol*s)'), n=1.5621, Ea=(11.2886,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Cds_Cds;HJ] Euclidian distance = 0 family: R_Addition_MultipleBond""")
H298 (kcal/mol) = -20.19
S298 (cal/mol*K) = -18.14
G298 (kcal/mol) = -14.78
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C3H5(273), C3H6(211); H(6), C3H6(211); ! Estimated using an average for rate rule [Cds_Cds;HJ] ! Euclidian distance = 0 ! family: R_Addition_MultipleBond H(6)+C3H5(273)=C3H6(211) 1.703952e+08 1.562 2.698
1739. H(6) + C3H5(808) ⇔ C3H6(211) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.3+8.3+8.3+8.3
Arrhenius(A=(9.17499e+07,'m^3/(mol*s)'), n=0.115342, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.1368631905, Tref=1000.0, N=1, correlation='Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_N-2CNO->O_3R!H->C_Sp-3C-2CN_Ext-3C-R_N-Sp-4R!H=3C_Sp-4R!H-3C',), comment="""BM rule fitted to 2 training reactions at node Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_N-2CNO->O_3R!H->C_Sp-3C-2CN_Ext-3C-R_N-Sp-4R!H=3C_Sp-4R!H-3C Total Standard Deviation in ln(k): 11.5401827615 Exact match found for rate rule [Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_N-2CNO->O_3R!H->C_Sp-3C-2CN_Ext-3C-R_N-Sp-4R!H=3C_Sp-4R!H-3C] Euclidian distance = 0 family: R_Recombination""")
H298 (kcal/mol) = -98.45
S298 (cal/mol*K) = -31.93
G298 (kcal/mol) = -88.94
! Template reaction: R_Recombination ! Flux pairs: C3H5(808), C3H6(211); H(6), C3H6(211); ! BM rule fitted to 2 training reactions at node Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N- ! Sp-3R!H=2CCNNOO_N-2CNO->O_3R!H->C_Sp-3C-2CN_Ext-3C-R_N-Sp-4R!H=3C_Sp-4R!H-3C ! Total Standard Deviation in ln(k): 11.5401827615 ! Exact match found for rate rule [Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_N-2CNO->O_3R!H->C_Sp-3C-2CN_Ext-3C-R_N- ! Sp-4R!H=3C_Sp-4R!H-3C] ! Euclidian distance = 0 ! family: R_Recombination H(6)+C3H5(808)=C3H6(211) 9.174990e+13 0.115 0.000
1740. C3H6(211) ⇔ C3H6(210) intra_H_migration
T/[K] 500100015002000
log10(k/[mole,m,s]) -3.0+5.1+8.1+9.6
Arrhenius(A=(69924.6,'s^-1'), n=2.56136, Ea=(141.488,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [R2H_S;C_rad_out_2H;XH_out] Euclidian distance = 0 Multiplied by reaction path degeneracy 4.0 family: intra_H_migration""")
H298 (kcal/mol) = -2.65
S298 (cal/mol*K) = 2.47
G298 (kcal/mol) = -3.39
! Template reaction: intra_H_migration ! Flux pairs: C3H6(211), C3H6(210); ! Estimated using an average for rate rule [R2H_S;C_rad_out_2H;XH_out] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 4.0 ! family: intra_H_migration C3H6(211)=C3H6(210) 6.992464e+04 2.561 33.816
1741. oxygen(2) + C3H6(211) ⇔ HO2(7) + C3H5(273) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.1+4.7+5.3+5.5
Arrhenius(A=(2.25332e+06,'m^3/(mol*s)'), n=0, Ea=(30.9323,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [O2b;XH_s_Rrad] Euclidian distance = 0 Multiplied by reaction path degeneracy 4.0 family: Disproportionation""")
H298 (kcal/mol) = -31.49
S298 (cal/mol*K) = -3.56
G298 (kcal/mol) = -30.43
! Template reaction: Disproportionation ! Flux pairs: C3H6(211), C3H5(273); oxygen(2), HO2(7); ! Estimated using an average for rate rule [O2b;XH_s_Rrad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 4.0 ! family: Disproportionation oxygen(2)+C3H6(211)=HO2(7)+C3H5(273) 2.253324e+12 0.000 7.393
1742. HO2(7) + C3H5(806) ⇔ oxygen(2) + C3H6(211) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.4+5.1+4.9+4.9
Arrhenius(A=(49497.5,'m^3/(mol*s)'), n=0, Ea=(-6.8513,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Orad_O_H;Y_rad_birad_trirad_quadrad] for rate rule [Orad_O_H;Y_1centerbirad] Euclidian distance = 1.0 family: H_Abstraction""")
H298 (kcal/mol) = -58.53
S298 (cal/mol*K) = -5.86
G298 (kcal/mol) = -56.78
! Template reaction: H_Abstraction ! Flux pairs: HO2(7), oxygen(2); C3H5(806), C3H6(211); ! Estimated using template [Orad_O_H;Y_rad_birad_trirad_quadrad] for rate rule [Orad_O_H;Y_1centerbirad] ! Euclidian distance = 1.0 ! family: H_Abstraction HO2(7)+C3H5(806)=oxygen(2)+C3H6(211) 4.949747e+10 0.000 -1.637
1743. oxygen(2) + C3H6(211) ⇔ S(809) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.7+6.0+6.2+6.3
Arrhenius(A=(1233.63,'m^3/(mol*s)'), n=0.967216, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.0049236047651, var=0.0302625193734, Tref=1000.0, N=3, correlation='Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-4R!H-R_Sp-4R!H-2R',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-4R!H-R_Sp-4R!H-2R Total Standard Deviation in ln(k): 0.361117102774 Exact match found for rate rule [Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-4R!H-R_Sp-4R!H-2R] Euclidian distance = 0 Multiplied by reaction path degeneracy 4.0 family: R_Recombination""")
H298 (kcal/mol) = -32.60
S298 (cal/mol*K) = -33.70
G298 (kcal/mol) = -22.55
! Template reaction: R_Recombination ! Flux pairs: C3H6(211), S(809); oxygen(2), S(809); ! BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-4R!H-R_Sp-4R!H-2R ! Total Standard Deviation in ln(k): 0.361117102774 ! Exact match found for rate rule [Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-4R!H-R_Sp-4R!H-2R] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 4.0 ! family: R_Recombination oxygen(2)+C3H6(211)=S(809) 1.233628e+09 0.967 0.000
1745. CO2(114) + C3H6(211) ⇔ S(810) 1,3_Insertion_CO2
T/[K] 500100015002000
log10(k/[mole,m,s]) -36.7-14.8-7.3-3.4
Arrhenius(A=(0.0773336,'m^3/(mol*s)'), n=2.49917, Ea=(405.325,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [CO2;R_H] + [CO2_Od;RR'] for rate rule [CO2_Od;R_H] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 4.0 family: 1,3_Insertion_CO2""")
H298 (kcal/mol) = 21.23
S298 (cal/mol*K) = -32.87
G298 (kcal/mol) = 31.02
! Template reaction: 1,3_Insertion_CO2 ! Flux pairs: C3H6(211), S(810); CO2(114), S(810); ! Estimated using average of templates [CO2;R_H] + [CO2_Od;RR'] for rate rule [CO2_Od;R_H] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 4.0 ! family: 1,3_Insertion_CO2 CO2(114)+C3H6(211)=S(810) 7.733360e+04 2.499 96.875
1746. CO2(114) + C3H6(211) ⇔ S(811) 1,3_Insertion_CO2
T/[K] 500100015002000
log10(k/[mole,m,s]) -26.8-9.6-3.8-0.8
Arrhenius(A=(20.4811,'m^3/(mol*s)'), n=1.86833, Ea=(316.938,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [CO2_Cdd;R_H] Euclidian distance = 0 Multiplied by reaction path degeneracy 4.0 family: 1,3_Insertion_CO2""")
H298 (kcal/mol) = 8.25
S298 (cal/mol*K) = -31.16
G298 (kcal/mol) = 17.54
! Template reaction: 1,3_Insertion_CO2 ! Flux pairs: C3H6(211), S(811); CO2(114), S(811); ! Estimated using an average for rate rule [CO2_Cdd;R_H] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 4.0 ! family: 1,3_Insertion_CO2 CO2(114)+C3H6(211)=S(811) 2.048111e+07 1.868 75.750
1747. CHO2(133) + C3H5(806) ⇔ CO2(114) + C3H6(211) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+6.9+7.0+7.1
Arrhenius(A=(163881,'m^3/(mol*s)'), n=0.5625, Ea=(-0.56484,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_1centerbirad;O_Rrad] for rate rule [Y_1centerbirad;O_COrad] Euclidian distance = 1.0 family: Disproportionation""")
H298 (kcal/mol) = -110.69
S298 (cal/mol*K) = -9.44
G298 (kcal/mol) = -107.88
! Template reaction: Disproportionation ! Flux pairs: C3H5(806), C3H6(211); CHO2(133), CO2(114); ! Estimated using template [Y_1centerbirad;O_Rrad] for rate rule [Y_1centerbirad;O_COrad] ! Euclidian distance = 1.0 ! family: Disproportionation CHO2(133)+C3H5(806)=CO2(114)+C3H6(211) 1.638813e+11 0.562 -0.135
1748. CHO2(133) + C3H5(808) ⇔ CO2(114) + C3H6(211) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.7+7.0+7.1+7.2
Arrhenius(A=(21579.2,'m^3/(mol*s)'), n=0.872005, Ea=(-0.430616,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;O_Rrad] for rate rule [Y_rad;O_COrad] Euclidian distance = 1.0 family: Disproportionation""")
H298 (kcal/mol) = -98.94
S298 (cal/mol*K) = -13.81
G298 (kcal/mol) = -94.82
! Template reaction: Disproportionation ! Estimated using template [Y_rad;O_Rrad] for rate rule [Y_rad;O_COrad] ! Euclidian distance = 1.0 ! family: Disproportionation CHO2(133)+C3H5(808)=CO2(114)+C3H6(211) 2.157921e+10 0.872 -0.103
1749. CHO2(70) + C3H5(806) ⇔ CO2(114) + C3H6(211) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+6.9+7.0+7.1
Arrhenius(A=(69256.1,'m^3/(mol*s)'), n=0.677083, Ea=(-0.978591,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_1centerbirad;XH_s_Rrad] for rate rule [Y_1centerbirad;COpri_Orad] Euclidian distance = 2.0 family: Disproportionation""")
H298 (kcal/mol) = -113.94
S298 (cal/mol*K) = -8.07
G298 (kcal/mol) = -111.53
! Template reaction: Disproportionation ! Estimated using template [Y_1centerbirad;XH_s_Rrad] for rate rule [Y_1centerbirad;COpri_Orad] ! Euclidian distance = 2.0 ! family: Disproportionation CHO2(70)+C3H5(806)=CO2(114)+C3H6(211) 6.925605e+10 0.677 -0.234
1750. CHO2(70) + C3H5(808) ⇔ CO2(114) + C3H6(211) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.2+6.4+6.6+6.7
Arrhenius(A=(66100.3,'m^3/(mol*s)'), n=0.573402, Ea=(1.80715,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;XH_s_Rrad] for rate rule [Y_rad;COpri_Orad] Euclidian distance = 2.0 family: Disproportionation""")
H298 (kcal/mol) = -102.19
S298 (cal/mol*K) = -12.44
G298 (kcal/mol) = -98.48
! Template reaction: Disproportionation ! Estimated using template [Y_rad;XH_s_Rrad] for rate rule [Y_rad;COpri_Orad] ! Euclidian distance = 2.0 ! family: Disproportionation CHO2(70)+C3H5(808)=CO2(114)+C3H6(211) 6.610032e+10 0.573 0.432
1751. CO2(114) + C3H6(211) ⇔ S(812) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -4.0+1.2+3.1+4.2
Arrhenius(A=(0.00972051,'m^3/(mol*s)'), n=2.5384, Ea=(84.6481,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R_R;CsJ-CsHH] for rate rule [Od_Cdd-O2d;CsJ-CsHH] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 4.0 family: R_Addition_MultipleBond Ea raised from 81.1 to 84.6 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 19.39
S298 (cal/mol*K) = -31.23
G298 (kcal/mol) = 28.70
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C3H6(211), S(812); CO2(114), S(812); ! Estimated using template [R_R;CsJ-CsHH] for rate rule [Od_Cdd-O2d;CsJ-CsHH] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 4.0 ! family: R_Addition_MultipleBond ! Ea raised from 81.1 to 84.6 kJ/mol to match endothermicity of reaction. CO2(114)+C3H6(211)=S(812) 9.720510e+03 2.538 20.231
1752. CO2(114) + C3H6(211) ⇔ S(752) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.1+3.4+4.7+5.3
Arrhenius(A=(16.08,'m^3/(mol*s)'), n=1.68, Ea=(54.1828,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cdd_Od;CsJ] for rate rule [CO2;CsJ-CsHH] Euclidian distance = 1.4142135623730951 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond""")
H298 (kcal/mol) = 11.32
S298 (cal/mol*K) = -31.83
G298 (kcal/mol) = 20.81
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C3H6(211), S(752); CO2(114), S(752); ! Estimated using template [Cdd_Od;CsJ] for rate rule [CO2;CsJ-CsHH] ! Euclidian distance = 1.4142135623730951 ! Multiplied by reaction path degeneracy 2.0 ! family: R_Addition_MultipleBond CO2(114)+C3H6(211)=S(752) 1.608000e+07 1.680 12.950
1753. CH2(S)(3) + C2H4(166) ⇔ C3H6(209) 1,2_Insertion_carbene
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.2+7.0+6.9+6.9
Arrhenius(A=(5.3e+12,'cm^3/(mol*s)','*|/',0.25), n=0.0073, Ea=(-1.054,'kcal/mol'), T0=(1,'K'), comment="""Matched reaction 1 CH2 + C2H4 <=> CH3CHCH2 in 1,2_Insertion_carbene/training This reaction matched rate rule [carbene;ethene] family: 1,2_Insertion_carbene""")
H298 (kcal/mol) = -110.41
S298 (cal/mol*K) = -33.86
G298 (kcal/mol) = -100.32
! Template reaction: 1,2_Insertion_carbene ! Flux pairs: CH2(S)(3), C3H6(209); C2H4(166), C3H6(209); ! Matched reaction 1 CH2 + C2H4 <=> CH3CHCH2 in 1,2_Insertion_carbene/training ! This reaction matched rate rule [carbene;ethene] ! family: 1,2_Insertion_carbene CH2(S)(3)+C2H4(166)=C3H6(209) 5.300000e+12 0.007 -1.054
1754. H(6) + C3H5(273) ⇔ C3H6(209) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.2+8.3+8.3+8.3
Arrhenius(A=(5.84e+13,'cm^3/(mol*s)'), n=0.18, Ea=(0.518816,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(2000,'K'), comment="""Matched reaction 121 H + C3H5 <=> C3H6-2 in R_Recombination/training This reaction matched rate rule [Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_N-2CNO->O_3R!H->C_Sp-3C-2CN_Ext-3C-R_Sp-4R!H=3C_N-3C-inRing] family: R_Recombination""")
H298 (kcal/mol) = -88.20
S298 (cal/mol*K) = -25.66
G298 (kcal/mol) = -80.55
! Template reaction: R_Recombination ! Flux pairs: C3H5(273), C3H6(209); H(6), C3H6(209); ! Matched reaction 121 H + C3H5 <=> C3H6-2 in R_Recombination/training ! This reaction matched rate rule [Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N- ! Sp-3R!H=2CCNNOO_N-2CNO->O_3R!H->C_Sp-3C-2CN_Ext-3C-R_Sp-4R!H=3C_N-3C-inRing] ! family: R_Recombination H(6)+C3H5(273)=C3H6(209) 5.840000e+13 0.180 0.124
1755. H(6) + C3H5(272) ⇔ C3H6(209) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +9.7+8.8+8.3+7.9
Arrhenius(A=(9.28426e+17,'m^3/(mol*s)'), n=-3.05017, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=3.08884453463, var=70.5675449198, Tref=1000.0, N=2, correlation='Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_Sp-3R!H=2CCNNOO_N-3R!H->O_Ext-2CNO-R',), comment="""BM rule fitted to 2 training reactions at node Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_Sp-3R!H=2CCNNOO_N-3R!H->O_Ext-2CNO-R Total Standard Deviation in ln(k): 24.6015908735 Exact match found for rate rule [Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_Sp-3R!H=2CCNNOO_N-3R!H->O_Ext-2CNO-R] Euclidian distance = 0 family: R_Recombination""")
H298 (kcal/mol) = -109.00
S298 (cal/mol*K) = -29.23
G298 (kcal/mol) = -100.29
! Template reaction: R_Recombination ! Flux pairs: C3H5(272), C3H6(209); H(6), C3H6(209); ! BM rule fitted to 2 training reactions at node Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_Sp-3R!H=2CCNNOO_N-3R!H->O_Ext-2CNO-R ! Total Standard Deviation in ln(k): 24.6015908735 ! Exact match found for rate rule [Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_Sp-3R!H=2CCNNOO_N-3R!H->O_Ext-2CNO-R] ! Euclidian distance = 0 ! family: R_Recombination H(6)+C3H5(272)=C3H6(209) 9.284260e+23 -3.050 0.000
1758. C3H6(814) ⇔ C3H6(209) Singlet_Carbene_Intra_Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.7+10.5+11.1+11.4
Arrhenius(A=(2.90176e+13,'s^-1'), n=-0.332469, Ea=(37.038,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [singletcarbene_CH;singletcarbene;CH2(C)] + [CsJ2-C;singletcarbene;CH] for rate rule [CsJ2-C;CsJ2H;CH2(C)] Euclidian distance = 1.4142135623730951 Multiplied by reaction path degeneracy 2.0 family: Singlet_Carbene_Intra_Disproportionation""")
H298 (kcal/mol) = -77.89
S298 (cal/mol*K) = -3.52
G298 (kcal/mol) = -76.84
! Template reaction: Singlet_Carbene_Intra_Disproportionation ! Flux pairs: C3H6(814), C3H6(209); ! Estimated using average of templates [singletcarbene_CH;singletcarbene;CH2(C)] + [CsJ2-C;singletcarbene;CH] for rate rule [CsJ2-C;CsJ2H;CH2(C)] ! Euclidian distance = 1.4142135623730951 ! Multiplied by reaction path degeneracy 2.0 ! family: Singlet_Carbene_Intra_Disproportionation C3H6(814)=C3H6(209) 2.901763e+13 -0.332 8.852
1761. HO2(7) + C3H5(273) ⇔ oxygen(2) + C3H6(209) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -3.9+1.4+3.4+4.5
Arrhenius(A=(4.57789e-06,'m^3/(mol*s)'), n=3.62211, Ea=(79.6291,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [X_H;C_rad/H2/Cd\H_Cd\H2] for rate rule [Orad_O_H;C_rad/H2/Cd\H_Cd\H2] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: H_Abstraction""")
H298 (kcal/mol) = -36.53
S298 (cal/mol*K) = -3.96
G298 (kcal/mol) = -35.34
! Template reaction: H_Abstraction ! Flux pairs: HO2(7), oxygen(2); C3H5(273), C3H6(209); ! Estimated using template [X_H;C_rad/H2/Cd\H_Cd\H2] for rate rule [Orad_O_H;C_rad/H2/Cd\H_Cd\H2] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: H_Abstraction HO2(7)+C3H5(273)=oxygen(2)+C3H6(209) 4.577885e+00 3.622 19.032
1762. HO2(7) + C3H5(272) ⇔ oxygen(2) + C3H6(209) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.0+4.5+5.3+5.9
Arrhenius(A=(4.75186e-08,'m^3/(mol*s)'), n=4.05206, Ea=(6.2619,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [X_H;Cd_Cd\H2_rad/Cs] for rate rule [Orad_O_H;Cd_Cd\H2_rad/Cs] Euclidian distance = 2.0 family: H_Abstraction""")
H298 (kcal/mol) = -57.33
S298 (cal/mol*K) = -7.53
G298 (kcal/mol) = -55.08
! Template reaction: H_Abstraction ! Flux pairs: HO2(7), oxygen(2); C3H5(272), C3H6(209); ! Estimated using template [X_H;Cd_Cd\H2_rad/Cs] for rate rule [Orad_O_H;Cd_Cd\H2_rad/Cs] ! Euclidian distance = 2.0 ! family: H_Abstraction HO2(7)+C3H5(272)=oxygen(2)+C3H6(209) 4.751864e-02 4.052 1.497
1764. oxygen(2) + C3H6(209) ⇔ S(815) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -11.1-2.5+0.6+2.3
Arrhenius(A=(88.4,'cm^3/(mol*s)'), n=3.08, Ea=(146.981,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Matched reaction 2808 propene_2 + O2 <=> C3H6O2 in R_Addition_MultipleBond/training This reaction matched rate rule [Cds-CsH_Cds-HH;O2b] family: R_Addition_MultipleBond Ea raised from 126.4 to 147.0 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 34.51
S298 (cal/mol*K) = -26.50
G298 (kcal/mol) = 42.40
! Template reaction: R_Addition_MultipleBond ! Flux pairs: oxygen(2), S(815); C3H6(209), S(815); ! Matched reaction 2808 propene_2 + O2 <=> C3H6O2 in R_Addition_MultipleBond/training ! This reaction matched rate rule [Cds-CsH_Cds-HH;O2b] ! family: R_Addition_MultipleBond ! Ea raised from 126.4 to 147.0 kJ/mol to match endothermicity of reaction. oxygen(2)+C3H6(209)=S(815) 8.840000e+01 3.080 35.129
1765. oxygen(2) + C3H6(209) ⇔ S(816) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -11.0-2.5+0.5+2.1
Arrhenius(A=(552,'cm^3/(mol*s)'), n=2.78, Ea=(146.076,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Matched reaction 2809 propene_1 + O2 <=> C3H6O2-2 in R_Addition_MultipleBond/training This reaction matched rate rule [Cds-HH_Cds-Cs\H3/H;O2b] family: R_Addition_MultipleBond Ea raised from 124.7 to 146.1 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 34.30
S298 (cal/mol*K) = -24.81
G298 (kcal/mol) = 41.69
! Template reaction: R_Addition_MultipleBond ! Flux pairs: oxygen(2), S(816); C3H6(209), S(816); ! Matched reaction 2809 propene_1 + O2 <=> C3H6O2-2 in R_Addition_MultipleBond/training ! This reaction matched rate rule [Cds-HH_Cds-Cs\H3/H;O2b] ! family: R_Addition_MultipleBond ! Ea raised from 124.7 to 146.1 kJ/mol to match endothermicity of reaction. oxygen(2)+C3H6(209)=S(816) 5.520000e+02 2.780 34.913
1768. CH3(5) + C3H6(209) ⇔ methane(1) + C3H5(273) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.0+4.0+5.3+6.1
Arrhenius(A=(0.072,'cm^3/(mol*s)'), n=4.25, Ea=(31.5055,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Matched reaction 757 CH3_r3 + C3H6 <=> CH4b + C3H5 in H_Abstraction/training This reaction matched rate rule [C/H3/Cd\H_Cd\H2;C_methyl] family: H_Abstraction""")
H298 (kcal/mol) = -16.61
S298 (cal/mol*K) = -3.65
G298 (kcal/mol) = -15.52
! Template reaction: H_Abstraction ! Flux pairs: CH3(5), methane(1); C3H6(209), C3H5(273); ! Matched reaction 757 CH3_r3 + C3H6 <=> CH4b + C3H5 in H_Abstraction/training ! This reaction matched rate rule [C/H3/Cd\H_Cd\H2;C_methyl] ! family: H_Abstraction CH3(5)+C3H6(209)=methane(1)+C3H5(273) 7.200000e-02 4.250 7.530
1769. CH3(5) + C3H6(209) ⇔ methane(1) + C3H5(272) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -5.7-0.1+2.0+3.2
Arrhenius(A=(0.842,'cm^3/(mol*s)','*|/',6), n=3.5, Ea=(87.1946,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Matched reaction 347 CH3_p23 + C3H6-2 <=> CH4b + C3H5-2 in H_Abstraction/training This reaction matched rate rule [Cd/H/NonDeC;C_methyl] family: H_Abstraction""")
H298 (kcal/mol) = 4.19
S298 (cal/mol*K) = -0.09
G298 (kcal/mol) = 4.22
! Template reaction: H_Abstraction ! Flux pairs: CH3(5), methane(1); C3H6(209), C3H5(272); ! Matched reaction 347 CH3_p23 + C3H6-2 <=> CH4b + C3H5-2 in H_Abstraction/training ! This reaction matched rate rule [Cd/H/NonDeC;C_methyl] ! family: H_Abstraction CH3(5)+C3H6(209)=methane(1)+C3H5(272) 8.420000e-01 3.500 20.840
1771. CH3(5) + C3H6(209) ⇔ C4H9(817) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.4+3.7+4.6+5.2
Arrhenius(A=(10000,'cm^3/(mol*s)'), n=2.41, Ea=(29.7482,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Matched reaction 417 CH3 + propene_2 <=> C4H9-4 in R_Addition_MultipleBond/training This reaction matched rate rule [Cds-CsH_Cds-HH;CsJ-HHH] family: R_Addition_MultipleBond""")
H298 (kcal/mol) = -23.05
S298 (cal/mol*K) = -33.85
G298 (kcal/mol) = -12.96
! Template reaction: R_Addition_MultipleBond ! Flux pairs: CH3(5), C4H9(817); C3H6(209), C4H9(817); ! Matched reaction 417 CH3 + propene_2 <=> C4H9-4 in R_Addition_MultipleBond/training ! This reaction matched rate rule [Cds-CsH_Cds-HH;CsJ-HHH] ! family: R_Addition_MultipleBond CH3(5)+C3H6(209)=C4H9(817) 1.000000e+04 2.410 7.110
1772. CH3(5) + C3H6(209) ⇔ C4H9(818) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.5+4.4+5.2+5.7
Arrhenius(A=(21000,'cm^3/(mol*s)'), n=2.41, Ea=(22.2589,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Matched reaction 237 CH3 + propene_1 <=> C4H9-3 in R_Addition_MultipleBond/training This reaction matched rate rule [Cds-HH_Cds-Cs\H3/H;CsJ-HHH] family: R_Addition_MultipleBond""")
H298 (kcal/mol) = -23.46
S298 (cal/mol*K) = -29.75
G298 (kcal/mol) = -14.59
! Template reaction: R_Addition_MultipleBond ! Flux pairs: CH3(5), C4H9(818); C3H6(209), C4H9(818); ! Matched reaction 237 CH3 + propene_1 <=> C4H9-3 in R_Addition_MultipleBond/training ! This reaction matched rate rule [Cds-HH_Cds-Cs\H3/H;CsJ-HHH] ! family: R_Addition_MultipleBond CH3(5)+C3H6(209)=C4H9(818) 2.100000e+04 2.410 5.320
1774. S(819) ⇔ HO2(7) + C3H6(209) HO2_Elimination_from_PeroxyRadical
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.2+6.7+9.1+10.3
Arrhenius(A=(5.874e+09,'s^-1'), n=1.17, Ea=(125.938,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Matched reaction 5 C3H7O2-2 <=> C3H6-2 + HO2 in HO2_Elimination_from_PeroxyRadical/training This reaction matched rate rule [R2OO_2H_HNd] family: HO2_Elimination_from_PeroxyRadical""")
H298 (kcal/mol) = 17.08
S298 (cal/mol*K) = 37.94
G298 (kcal/mol) = 5.77
! Template reaction: HO2_Elimination_from_PeroxyRadical ! Flux pairs: S(819), HO2(7); S(819), C3H6(209); ! Matched reaction 5 C3H7O2-2 <=> C3H6-2 + HO2 in HO2_Elimination_from_PeroxyRadical/training ! This reaction matched rate rule [R2OO_2H_HNd] ! family: HO2_Elimination_from_PeroxyRadical S(819)=HO2(7)+C3H6(209) 5.874000e+09 1.170 30.100
1775. S(213) ⇔ HO2(7) + C3H6(209) HO2_Elimination_from_PeroxyRadical
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.9+5.9+8.3+9.6
Arrhenius(A=(9.58e+07,'s^-1'), n=1.46, Ea=(123.01,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Matched reaction 3 C3H7O2 <=> C3H6 + HO2 in HO2_Elimination_from_PeroxyRadical/training This reaction matched rate rule [R2OO_HNd_2H] family: HO2_Elimination_from_PeroxyRadical""")
H298 (kcal/mol) = 14.01
S298 (cal/mol*K) = 35.31
G298 (kcal/mol) = 3.49
! Template reaction: HO2_Elimination_from_PeroxyRadical ! Flux pairs: S(213), HO2(7); S(213), C3H6(209); ! Matched reaction 3 C3H7O2 <=> C3H6 + HO2 in HO2_Elimination_from_PeroxyRadical/training ! This reaction matched rate rule [R2OO_HNd_2H] ! family: HO2_Elimination_from_PeroxyRadical S(213)=HO2(7)+C3H6(209) 9.580000e+07 1.460 29.400
1776. OO(11) + C3H5(273) ⇔ HO2(7) + C3H6(209) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.4+3.1+4.5+5.4
Arrhenius(A=(0.0351,'cm^3/(mol*s)','*|/',3), n=4.22, Ea=(9.86,'kcal/mol','+|-',2), T0=(1,'K'), Tmin=(600,'K'), Tmax=(2000,'K'), comment="""Matched reaction 39 H2O2 + C3H5 <=> HO2 + C3H6 in H_Abstraction/training This reaction matched rate rule [C/H3/Cd\H_Cd\H2;O_rad/NonDeO] family: H_Abstraction""")
H298 (kcal/mol) = -3.07
S298 (cal/mol*K) = 0.83
G298 (kcal/mol) = -3.32
! Template reaction: H_Abstraction ! Flux pairs: OO(11), HO2(7); C3H5(273), C3H6(209); ! Matched reaction 39 H2O2 + C3H5 <=> HO2 + C3H6 in H_Abstraction/training ! This reaction matched rate rule [C/H3/Cd\H_Cd\H2;O_rad/NonDeO] ! family: H_Abstraction OO(11)+C3H5(273)=HO2(7)+C3H6(209) 3.510000e-02 4.220 9.860
1777. OO(11) + C3H5(272) ⇔ HO2(7) + C3H6(209) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.4+5.6+5.9+6.2
Arrhenius(A=(0.875,'cm^3/(mol*s)'), n=3.59, Ea=(-16.8615,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Matched reaction 430 H2O2 + C3H5-2 <=> C3H6-2 + HO2_r3 in H_Abstraction/training This reaction matched rate rule [Cd/H/NonDeC;O_rad/NonDeO] family: H_Abstraction""")
H298 (kcal/mol) = -23.87
S298 (cal/mol*K) = -2.73
G298 (kcal/mol) = -23.06
! Template reaction: H_Abstraction ! Flux pairs: OO(11), HO2(7); C3H5(272), C3H6(209); ! Matched reaction 430 H2O2 + C3H5-2 <=> C3H6-2 + HO2_r3 in H_Abstraction/training ! This reaction matched rate rule [Cd/H/NonDeC;O_rad/NonDeO] ! family: H_Abstraction OO(11)+C3H5(272)=HO2(7)+C3H6(209) 8.750000e-01 3.590 -4.030
1779. HO2(7) + C3H6(209) ⇔ S(820) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.1+2.9+4.1+4.9
Arrhenius(A=(10.6,'cm^3/(mol*s)'), n=3.29, Ea=(38.0744,'kJ/mol'), T0=(1,'K'), Tmin=(400,'K'), Tmax=(1100,'K'), comment="""Matched reaction 2772 HO2 + propene_2 <=> C3H7O2-2 in R_Addition_MultipleBond/training This reaction matched rate rule [Cds-CsH_Cds-HH;OJ-O2s] family: R_Addition_MultipleBond""")
H298 (kcal/mol) = -2.02
S298 (cal/mol*K) = -32.44
G298 (kcal/mol) = 7.65
! Template reaction: R_Addition_MultipleBond ! Flux pairs: HO2(7), S(820); C3H6(209), S(820); ! Matched reaction 2772 HO2 + propene_2 <=> C3H7O2-2 in R_Addition_MultipleBond/training ! This reaction matched rate rule [Cds-CsH_Cds-HH;OJ-O2s] ! family: R_Addition_MultipleBond HO2(7)+C3H6(209)=S(820) 1.060000e+01 3.290 9.100
1780. HO2(7) + C3H6(209) ⇔ S(821) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.2+3.2+4.3+5.0
Arrhenius(A=(791,'cm^3/(mol*s)'), n=2.78, Ea=(39.748,'kJ/mol'), T0=(1,'K'), Tmin=(400,'K'), Tmax=(1100,'K'), comment="""Matched reaction 2770 HO2 + propene_1 <=> C3H7O2 in R_Addition_MultipleBond/training This reaction matched rate rule [Cds-HH_Cds-Cs\H3/H;OJ-O2s] family: R_Addition_MultipleBond""")
H298 (kcal/mol) = -2.23
S298 (cal/mol*K) = -30.74
G298 (kcal/mol) = 6.93
! Template reaction: R_Addition_MultipleBond ! Flux pairs: HO2(7), S(821); C3H6(209), S(821); ! Matched reaction 2770 HO2 + propene_1 <=> C3H7O2 in R_Addition_MultipleBond/training ! This reaction matched rate rule [Cds-HH_Cds-Cs\H3/H;OJ-O2s] ! family: R_Addition_MultipleBond HO2(7)+C3H6(209)=S(821) 7.910000e+02 2.780 9.500
1781. CH2O2(18) + C3H7(186) ⇔ CH3O2(12) + C3H6(209) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.0+6.0+6.0+6.0
Arrhenius(A=(9.64e+11,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 25 used for C_rad/H2/O;C/H2/Nd_Csrad Exact match found for rate rule [C_rad/H2/O;C/H2/Nd_Csrad] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -65.82
S298 (cal/mol*K) = -4.77
G298 (kcal/mol) = -64.40
! Template reaction: Disproportionation ! Flux pairs: CH2O2(18), CH3O2(12); C3H7(186), C3H6(209); ! From training reaction 25 used for C_rad/H2/O;C/H2/Nd_Csrad ! Exact match found for rate rule [C_rad/H2/O;C/H2/Nd_Csrad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation CH2O2(18)+C3H7(186)=CH3O2(12)+C3H6(209) 9.640000e+11 0.000 0.000
1782. CH2O2(18) + C3H7(212) ⇔ CH3O2(12) + C3H6(209) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.2+7.2+7.2+7.2
Arrhenius(A=(1.734e+13,'cm^3/(mol*s)','*|/',5), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 8 used for C_rad/H2/O;Cmethyl_Csrad Exact match found for rate rule [C_rad/H2/O;Cmethyl_Csrad] Euclidian distance = 0 Multiplied by reaction path degeneracy 6.0 family: Disproportionation""")
H298 (kcal/mol) = -63.17
S298 (cal/mol*K) = -4.49
G298 (kcal/mol) = -61.84
! Template reaction: Disproportionation ! From training reaction 8 used for C_rad/H2/O;Cmethyl_Csrad ! Exact match found for rate rule [C_rad/H2/O;Cmethyl_Csrad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 6.0 ! family: Disproportionation CH2O2(18)+C3H7(212)=CH3O2(12)+C3H6(209) 1.734000e+13 0.000 0.000
1783. COO(15) + C3H5(273) ⇔ CH3O2(12) + C3H6(209) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.7+2.7+4.2+5.1
Arrhenius(A=(0.01755,'cm^3/(mol*s)','*|/',3), n=4.22, Ea=(41.2542,'kJ/mol'), T0=(1,'K'), Tmin=(600,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [O/H/NonDeO;C_rad/H2/Cd\H_Cd\H2] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: H_Abstraction""")
H298 (kcal/mol) = -0.00
S298 (cal/mol*K) = 1.97
G298 (kcal/mol) = -0.59
! Template reaction: H_Abstraction ! Flux pairs: COO(15), CH3O2(12); C3H5(273), C3H6(209); ! Estimated using an average for rate rule [O/H/NonDeO;C_rad/H2/Cd\H_Cd\H2] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: H_Abstraction COO(15)+C3H5(273)=CH3O2(12)+C3H6(209) 1.755000e-02 4.220 9.860
1784. COO(15) + C3H5(272) ⇔ CH3O2(12) + C3H6(209) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.1+5.3+5.6+5.9
Arrhenius(A=(0.4375,'cm^3/(mol*s)'), n=3.59, Ea=(-16.8615,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using an average for rate rule [O/H/NonDeO;Cd_Cd\H2_rad/Cs] Euclidian distance = 0 family: H_Abstraction""")
H298 (kcal/mol) = -20.80
S298 (cal/mol*K) = -1.59
G298 (kcal/mol) = -20.33
! Template reaction: H_Abstraction ! Flux pairs: COO(15), CH3O2(12); C3H5(272), C3H6(209); ! Estimated using an average for rate rule [O/H/NonDeO;Cd_Cd\H2_rad/Cs] ! Euclidian distance = 0 ! family: H_Abstraction COO(15)+C3H5(272)=CH3O2(12)+C3H6(209) 4.375000e-01 3.590 -4.030
1786. CH3O2(12) + C3H6(209) ⇔ S(822) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.1+2.9+4.1+4.9
Arrhenius(A=(10.6,'cm^3/(mol*s)'), n=3.29, Ea=(38.0744,'kJ/mol'), T0=(1,'K'), Tmin=(400,'K'), Tmax=(1100,'K'), comment="""From training reaction 2772 used for Cds-CsH_Cds-HH;OJ-O2s Exact match found for rate rule [Cds-CsH_Cds-HH;OJ-O2s] Euclidian distance = 0 family: R_Addition_MultipleBond""")
H298 (kcal/mol) = -5.09
S298 (cal/mol*K) = -33.58
G298 (kcal/mol) = 4.92
! Template reaction: R_Addition_MultipleBond ! Flux pairs: CH3O2(12), S(822); C3H6(209), S(822); ! From training reaction 2772 used for Cds-CsH_Cds-HH;OJ-O2s ! Exact match found for rate rule [Cds-CsH_Cds-HH;OJ-O2s] ! Euclidian distance = 0 ! family: R_Addition_MultipleBond CH3O2(12)+C3H6(209)=S(822) 1.060000e+01 3.290 9.100
1787. CH3O2(12) + C3H6(209) ⇔ S(823) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.2+3.2+4.3+5.0
Arrhenius(A=(791,'cm^3/(mol*s)'), n=2.78, Ea=(39.748,'kJ/mol'), T0=(1,'K'), Tmin=(400,'K'), Tmax=(1100,'K'), comment="""From training reaction 2770 used for Cds-HH_Cds-Cs\H3/H;OJ-O2s Exact match found for rate rule [Cds-HH_Cds-Cs\H3/H;OJ-O2s] Euclidian distance = 0 family: R_Addition_MultipleBond""")
H298 (kcal/mol) = -5.30
S298 (cal/mol*K) = -31.88
G298 (kcal/mol) = 4.20
! Template reaction: R_Addition_MultipleBond ! Flux pairs: CH3O2(12), S(823); C3H6(209), S(823); ! From training reaction 2770 used for Cds-HH_Cds-Cs\H3/H;OJ-O2s ! Exact match found for rate rule [Cds-HH_Cds-Cs\H3/H;OJ-O2s] ! Euclidian distance = 0 ! family: R_Addition_MultipleBond CH3O2(12)+C3H6(209)=S(823) 7.910000e+02 2.780 9.500
1788. H(6) + C3H6(209) ⇔ H2(4) + C3H5(273) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.1+6.0+6.9+7.4
Arrhenius(A=(3360,'cm^3/(mol*s)'), n=3.14, Ea=(17.9494,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Matched reaction 755 H + C3H6 <=> H2 + C3H5 in H_Abstraction/training This reaction matched rate rule [C/H3/Cd\H_Cd\H2;H_rad] family: H_Abstraction""")
H298 (kcal/mol) = -16.01
S298 (cal/mol*K) = 2.06
G298 (kcal/mol) = -16.62
! Template reaction: H_Abstraction ! Flux pairs: H(6), H2(4); C3H6(209), C3H5(273); ! Matched reaction 755 H + C3H6 <=> H2 + C3H5 in H_Abstraction/training ! This reaction matched rate rule [C/H3/Cd\H_Cd\H2;H_rad] ! family: H_Abstraction H(6)+C3H6(209)=H2(4)+C3H5(273) 3.360000e+03 3.140 4.290
1789. H(6) + C3H6(209) ⇔ H2(4) + C3H5(272) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.1+5.0+6.1+6.8
Arrhenius(A=(409000,'cm^3/(mol*s)','*|/',4), n=2.5, Ea=(40.9614,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Matched reaction 346 H + C3H6-2 <=> H2 + C3H5-2 in H_Abstraction/training This reaction matched rate rule [Cd/H/NonDeC;H_rad] family: H_Abstraction""")
H298 (kcal/mol) = 4.79
S298 (cal/mol*K) = 5.62
G298 (kcal/mol) = 3.12
! Template reaction: H_Abstraction ! Flux pairs: H(6), H2(4); C3H6(209), C3H5(272); ! Matched reaction 346 H + C3H6-2 <=> H2 + C3H5-2 in H_Abstraction/training ! This reaction matched rate rule [Cd/H/NonDeC;H_rad] ! family: H_Abstraction H(6)+C3H6(209)=H2(4)+C3H5(272) 4.090000e+05 2.500 9.790
1790. H(6) + C3H6(209) ⇔ H2(4) + C3H5(249) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.9+4.5+5.9+6.8
Arrhenius(A=(120,'cm^3/(mol*s)'), n=3.62, Ea=(47.1369,'kJ/mol'), T0=(1,'K'), comment="""From training reaction 217 used for Cd/H2/NonDeC;H_rad Exact match found for rate rule [Cd/H2/NonDeC;H_rad] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: H_Abstraction""")
H298 (kcal/mol) = 6.99
S298 (cal/mol*K) = 5.20
G298 (kcal/mol) = 5.44
! Template reaction: H_Abstraction ! Flux pairs: H(6), H2(4); C3H6(209), C3H5(249); ! From training reaction 217 used for Cd/H2/NonDeC;H_rad ! Exact match found for rate rule [Cd/H2/NonDeC;H_rad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: H_Abstraction H(6)+C3H6(209)=H2(4)+C3H5(249) 1.200000e+02 3.620 11.266
1794. OH(D)(9) + C3H6(209) ⇔ H2O(35) + C3H5(273) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.3+5.0+5.9+6.5
Arrhenius(A=(3.87868e-07,'m^3/(mol*s)'), n=3.9795, Ea=(9.44538,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [C/H3/Cd;O_pri_rad] + [C/H3/Cd\H_Cd\H2;O_rad] for rate rule [C/H3/Cd\H_Cd\H2;O_pri_rad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 3.0 family: H_Abstraction""")
H298 (kcal/mol) = -30.56
S298 (cal/mol*K) = -0.63
G298 (kcal/mol) = -30.38
! Template reaction: H_Abstraction ! Flux pairs: OH(D)(9), H2O(35); C3H6(209), C3H5(273); ! Estimated using average of templates [C/H3/Cd;O_pri_rad] + [C/H3/Cd\H_Cd\H2;O_rad] for rate rule [C/H3/Cd\H_Cd\H2;O_pri_rad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 3.0 ! family: H_Abstraction OH(D)(9)+C3H6(209)=H2O(35)+C3H5(273) 3.878675e-01 3.980 2.257
1795. OH(D)(9) + C3H6(209) ⇔ H2O(35) + C3H5(272) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -6.0+0.3+2.6+3.8
Arrhenius(A=(1.11e+06,'cm^3/(mol*s)','*|/',2), n=2, Ea=(109.704,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Matched reaction 350 OH_p23 + C3H6-2 <=> H2O + C3H5-2 in H_Abstraction/training This reaction matched rate rule [Cd/H/NonDeC;O_pri_rad] family: H_Abstraction""")
H298 (kcal/mol) = -9.76
S298 (cal/mol*K) = 2.94
G298 (kcal/mol) = -10.64
! Template reaction: H_Abstraction ! Flux pairs: OH(D)(9), H2O(35); C3H6(209), C3H5(272); ! Matched reaction 350 OH_p23 + C3H6-2 <=> H2O + C3H5-2 in H_Abstraction/training ! This reaction matched rate rule [Cd/H/NonDeC;O_pri_rad] ! family: H_Abstraction OH(D)(9)+C3H6(209)=H2O(35)+C3H5(272) 1.110000e+06 2.000 26.220
1796. OH(D)(9) + C3H6(209) ⇔ C3H7O(824) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -4.6+0.5+2.4+3.4
Arrhenius(A=(0.00674586,'m^3/(mol*s)'), n=2.3625, Ea=(84.2031,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cds-CsH_Cds-HH;OJ] for rate rule [Cds-CsH_Cds-HH;OJ_pri] Euclidian distance = 1.0 family: R_Addition_MultipleBond""")
H298 (kcal/mol) = -28.73
S298 (cal/mol*K) = -30.16
G298 (kcal/mol) = -19.74
! Template reaction: R_Addition_MultipleBond ! Flux pairs: OH(D)(9), C3H7O(824); C3H6(209), C3H7O(824); ! Estimated using template [Cds-CsH_Cds-HH;OJ] for rate rule [Cds-CsH_Cds-HH;OJ_pri] ! Euclidian distance = 1.0 ! family: R_Addition_MultipleBond OH(D)(9)+C3H6(209)=C3H7O(824) 6.745864e+03 2.362 20.125
1797. OH(D)(9) + C3H6(209) ⇔ C3H7O(825) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.5+6.4+6.5+6.6
Arrhenius(A=(320000,'cm^3/(mol*s)'), n=2.03, Ea=(-14.644,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Matched reaction 2778 OH + propene_1 <=> C3H7O-4 in R_Addition_MultipleBond/training This reaction matched rate rule [Cds-HH_Cds-Cs\H3/H;OJ_pri] family: R_Addition_MultipleBond""")
H298 (kcal/mol) = -28.79
S298 (cal/mol*K) = -27.87
G298 (kcal/mol) = -20.48
! Template reaction: R_Addition_MultipleBond ! Flux pairs: OH(D)(9), C3H7O(825); C3H6(209), C3H7O(825); ! Matched reaction 2778 OH + propene_1 <=> C3H7O-4 in R_Addition_MultipleBond/training ! This reaction matched rate rule [Cds-HH_Cds-Cs\H3/H;OJ_pri] ! family: R_Addition_MultipleBond OH(D)(9)+C3H6(209)=C3H7O(825) 3.200000e+05 2.030 -3.500
1798. C4H8O(826) ⇔ CH2O(25) + C3H6(209) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -53.66
S298 (cal/mol*K) = 24.05
G298 (kcal/mol) = -60.83
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C4H8O(826), C3H6(209); C4H8O(826), CH2O(25); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission C4H8O(826)=CH2O(25)+C3H6(209) 5.000000e+12 0.000 0.000
1799. C4H8O(827) ⇔ CH2O(25) + C3H6(209) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -54.07
S298 (cal/mol*K) = 26.77
G298 (kcal/mol) = -62.05
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C4H8O(827), C3H6(209); C4H8O(827), CH2O(25); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission C4H8O(827)=CH2O(25)+C3H6(209) 5.000000e+12 0.000 0.000
1800. C4H8O(828) ⇔ CH2O(25) + C3H6(209) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -56.42
S298 (cal/mol*K) = 26.52
G298 (kcal/mol) = -64.32
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C4H8O(828), C3H6(209); C4H8O(828), CH2O(25); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission C4H8O(828)=CH2O(25)+C3H6(209) 5.000000e+12 0.000 0.000
1801. C4H8O(829) ⇔ CH2O(25) + C3H6(209) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -56.28
S298 (cal/mol*K) = 30.60
G298 (kcal/mol) = -65.40
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C4H8O(829), C3H6(209); C4H8O(829), CH2O(25); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission C4H8O(829)=CH2O(25)+C3H6(209) 5.000000e+12 0.000 0.000
1802. CH2O(25) + C3H6(209) ⇔ C4H8O(830) 2+2_cycloaddition_Cd
T/[K] 500100015002000
log10(k/[mole,m,s]) -19.3-6.6-2.2+0.1
Arrhenius(A=(1.05605e+06,'cm^3/(mol*s)'), n=1.86, Ea=(232.9,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [db;doublebond] for rate rule [db_2H_HNd;mb_CO_2H] Euclidian distance = 3.605551275463989 family: 2+2_cycloaddition_Cd""")
H298 (kcal/mol) = -6.51
S298 (cal/mol*K) = -44.13
G298 (kcal/mol) = 6.64
! Template reaction: 2+2_cycloaddition_Cd ! Flux pairs: CH2O(25), C4H8O(830); C3H6(209), C4H8O(830); ! Estimated using template [db;doublebond] for rate rule [db_2H_HNd;mb_CO_2H] ! Euclidian distance = 3.605551275463989 ! family: 2+2_cycloaddition_Cd CH2O(25)+C3H6(209)=C4H8O(830) 1.056050e+06 1.860 55.664
1803. CH2O(25) + C3H6(209) ⇔ C4H8O(831) 2+2_cycloaddition_Cd
T/[K] 500100015002000
log10(k/[mole,m,s]) -19.3-6.6-2.2+0.1
Arrhenius(A=(1.05605e+06,'cm^3/(mol*s)'), n=1.86, Ea=(232.9,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [db;doublebond] for rate rule [db_2H_HNd;mb_OC_2H] Euclidian distance = 3.605551275463989 family: 2+2_cycloaddition_Cd""")
H298 (kcal/mol) = -5.68
S298 (cal/mol*K) = -45.56
G298 (kcal/mol) = 7.89
! Template reaction: 2+2_cycloaddition_Cd ! Flux pairs: CH2O(25), C4H8O(831); C3H6(209), C4H8O(831); ! Estimated using template [db;doublebond] for rate rule [db_2H_HNd;mb_OC_2H] ! Euclidian distance = 3.605551275463989 ! family: 2+2_cycloaddition_Cd CH2O(25)+C3H6(209)=C4H8O(831) 1.056050e+06 1.860 55.664
1806. CH3O(36) + C3H5(273) ⇔ CH2O(25) + C3H6(209) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.6+7.6+7.6+7.6
Arrhenius(A=(3.62e+13,'cm^3/(mol*s)','*|/',2.5), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Matched reaction 59 CH3O + C3H5 <=> C3H6 + CH2O in Disproportionation/training This reaction matched rate rule [C_rad/H2/Cd;O_Csrad] family: Disproportionation""")
H298 (kcal/mol) = -56.72
S298 (cal/mol*K) = -4.99
G298 (kcal/mol) = -55.23
! Template reaction: Disproportionation ! Matched reaction 59 CH3O + C3H5 <=> C3H6 + CH2O in Disproportionation/training ! This reaction matched rate rule [C_rad/H2/Cd;O_Csrad] ! family: Disproportionation CH3O(36)+C3H5(273)=CH2O(25)+C3H6(209) 3.620000e+13 0.000 0.000
1807. CH3O(36) + C3H5(272) ⇔ CH2O(25) + C3H6(209) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.5+7.5+7.5+7.5
Arrhenius(A=(3.01e+13,'cm^3/(mol*s)','*|/',2.5), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [Cd_rad;O_Csrad] for rate rule [Cd_rad/NonDeC;O_Csrad] Euclidian distance = 2.0 family: Disproportionation""")
H298 (kcal/mol) = -77.52
S298 (cal/mol*K) = -8.55
G298 (kcal/mol) = -74.97
! Template reaction: Disproportionation ! Estimated using template [Cd_rad;O_Csrad] for rate rule [Cd_rad/NonDeC;O_Csrad] ! Euclidian distance = 2.0 ! family: Disproportionation CH3O(36)+C3H5(272)=CH2O(25)+C3H6(209) 3.010000e+13 0.000 0.000
1808. CH3O(36) + C3H5(249) ⇔ CH2O(25) + C3H6(209) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.5+7.5+7.5+7.5
Arrhenius(A=(3.01e+13,'cm^3/(mol*s)','*|/',2.5), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 63 used for Cd_pri_rad;O_Csrad Exact match found for rate rule [Cd_pri_rad;O_Csrad] Euclidian distance = 0 family: Disproportionation""")
H298 (kcal/mol) = -79.72
S298 (cal/mol*K) = -8.13
G298 (kcal/mol) = -77.29
! Template reaction: Disproportionation ! From training reaction 63 used for Cd_pri_rad;O_Csrad ! Exact match found for rate rule [Cd_pri_rad;O_Csrad] ! Euclidian distance = 0 ! family: Disproportionation CH3O(36)+C3H5(249)=CH2O(25)+C3H6(209) 3.010000e+13 0.000 0.000
1809. CH3O(17) + C3H5(273) ⇔ CH2O(25) + C3H6(209) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.3+7.1+7.0+7.0
Arrhenius(A=(1.374e+14,'cm^3/(mol*s)','*|/',3), n=-0.35, Ea=(-0.54392,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [C_rad/H2/Cd;Cmethyl_Rrad] for rate rule [C_rad/H2/Cd;Cmethyl_Orad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 6.0 family: Disproportionation""")
H298 (kcal/mol) = -64.48
S298 (cal/mol*K) = -4.60
G298 (kcal/mol) = -63.10
! Template reaction: Disproportionation ! Estimated using template [C_rad/H2/Cd;Cmethyl_Rrad] for rate rule [C_rad/H2/Cd;Cmethyl_Orad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 6.0 ! family: Disproportionation CH3O(17)+C3H5(273)=CH2O(25)+C3H6(209) 1.374000e+14 -0.350 -0.130
1810. CH3O(17) + C3H5(272) ⇔ CH2O(25) + C3H6(209) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+6.6+6.4+6.3
Arrhenius(A=(4.56e+08,'m^3/(mol*s)'), n=-0.7, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cd_rad;Cmethyl_Rrad] for rate rule [Cd_rad/NonDeC;Cmethyl_Orad] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 3.0 family: Disproportionation""")
H298 (kcal/mol) = -85.28
S298 (cal/mol*K) = -8.17
G298 (kcal/mol) = -82.84
! Template reaction: Disproportionation ! Estimated using template [Cd_rad;Cmethyl_Rrad] for rate rule [Cd_rad/NonDeC;Cmethyl_Orad] ! Euclidian distance = 2.23606797749979 ! Multiplied by reaction path degeneracy 3.0 ! family: Disproportionation CH3O(17)+C3H5(272)=CH2O(25)+C3H6(209) 4.560000e+14 -0.700 0.000
1812. C4H8O(832) ⇔ CH2O(25) + C3H6(209) Retroene
T/[K] 500100015002000
log10(k/[mole,m,s]) -7.1+2.0+5.0+6.5
Arrhenius(A=(1.23027e+11,'1/s'), n=0, Ea=(174.05,'kJ/mol'), T0=(1,'K'), Tmin=(725,'K'), Tmax=(810,'K'), comment="""Matched reaction 14 C4H8O <=> C3H6 + CH2O in Retroene/training This reaction matched rate rule [Root_1R!H->C_N-2R!H->C_N-2NOS->S_2NO->O] family: Retroene""")
H298 (kcal/mol) = 4.43
S298 (cal/mol*K) = 33.30
G298 (kcal/mol) = -5.49
! Template reaction: Retroene ! Flux pairs: C4H8O(832), CH2O(25); C4H8O(832), C3H6(209); ! Matched reaction 14 C4H8O <=> C3H6 + CH2O in Retroene/training ! This reaction matched rate rule [Root_1R!H->C_N-2R!H->C_N-2NOS->S_2NO->O] ! family: Retroene C4H8O(832)=CH2O(25)+C3H6(209) 1.230270e+11 0.000 41.599
1813. C4H8O(833) ⇔ CH2O(25) + C3H6(209) Retroene
T/[K] 500100015002000
log10(k/[mole,m,s]) -10.0+0.9+4.4+6.1
Arrhenius(A=(3.29914e+17,'s^-1'), n=-1.73308, Ea=(218.83,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.16692063000437535, var=8.814681701569807, Tref=1000.0, N=65, correlation='Root',), comment="""BM rule fitted to 2 training reactions at node Root Total Standard Deviation in ln(k): 6.371362717619001 Exact match found for rate rule [Root] Euclidian distance = 0 family: Retroene""")
H298 (kcal/mol) = 16.29
S298 (cal/mol*K) = 31.78
G298 (kcal/mol) = 6.82
! Template reaction: Retroene ! Flux pairs: C4H8O(833), CH2O(25); C4H8O(833), C3H6(209); ! BM rule fitted to 2 training reactions at node Root ! Total Standard Deviation in ln(k): 6.371362717619001 ! Exact match found for rate rule [Root] ! Euclidian distance = 0 ! family: Retroene C4H8O(833)=CH2O(25)+C3H6(209) 3.299140e+17 -1.733 52.302
1814. H2O(35) + C3H6(209) ⇔ CCCO(834) 1,3_Insertion_ROR
T/[K] 500100015002000
log10(k/[mole,m,s]) -20.8-7.6-2.9-0.5
Arrhenius(A=(454,'cm^3/(mol*s)'), n=2.74, Ea=(238.07,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Matched reaction 8 H2O + C3H6-2 <=> C3H8O-2 in 1,3_Insertion_ROR/training This reaction matched rate rule [Cd/H/Nd_Cd/H2;H_OH] family: 1,3_Insertion_ROR""")
H298 (kcal/mol) = -9.66
S298 (cal/mol*K) = -32.29
G298 (kcal/mol) = -0.04
! Template reaction: 1,3_Insertion_ROR ! Flux pairs: H2O(35), CCCO(834); C3H6(209), CCCO(834); ! Matched reaction 8 H2O + C3H6-2 <=> C3H8O-2 in 1,3_Insertion_ROR/training ! This reaction matched rate rule [Cd/H/Nd_Cd/H2;H_OH] ! family: 1,3_Insertion_ROR H2O(35)+C3H6(209)=CCCO(834) 4.540000e+02 2.740 56.900
1815. H2O(35) + C3H6(209) ⇔ C3H8O(835) 1,3_Insertion_ROR
T/[K] 500100015002000
log10(k/[mole,m,s]) -18.2-6.2-2.0+0.2
Arrhenius(A=(130.4,'cm^3/(mol*s)'), n=2.92, Ea=(212.129,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Matched reaction 9 H2O + C3H6 <=> C3H8O-3 in 1,3_Insertion_ROR/training This reaction matched rate rule [Cd/H2_Cd/H/Nd;H_OH] family: 1,3_Insertion_ROR""")
H298 (kcal/mol) = -12.74
S298 (cal/mol*K) = -34.93
G298 (kcal/mol) = -2.33
! Template reaction: 1,3_Insertion_ROR ! Flux pairs: H2O(35), C3H8O(835); C3H6(209), C3H8O(835); ! Matched reaction 9 H2O + C3H6 <=> C3H8O-3 in 1,3_Insertion_ROR/training ! This reaction matched rate rule [Cd/H2_Cd/H/Nd;H_OH] ! family: 1,3_Insertion_ROR H2O(35)+C3H6(209)=C3H8O(835) 1.304000e+02 2.920 50.700
1820. O(T)(10) + C3H6(209) ⇔ OH(D)(9) + C3H5(273) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.4+3.5+4.7+5.5
Arrhenius(A=(5.4005e-06,'m^3/(mol*s)'), n=3.55842, Ea=(37.2286,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [C/H3/OneDe;O_atom_triplet] + [C/H3/Cd\H_Cd\H2;Y_rad_birad_trirad_quadrad] for rate rule [C/H3/Cd\H_Cd\H2;O_atom_triplet] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 3.0 family: H_Abstraction""")
H298 (kcal/mol) = -14.61
S298 (cal/mol*K) = 3.71
G298 (kcal/mol) = -15.71
! Template reaction: H_Abstraction ! Flux pairs: O(T)(10), OH(D)(9); C3H6(209), C3H5(273); ! Estimated using average of templates [C/H3/OneDe;O_atom_triplet] + [C/H3/Cd\H_Cd\H2;Y_rad_birad_trirad_quadrad] for rate rule ! [C/H3/Cd\H_Cd\H2;O_atom_triplet] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 3.0 ! family: H_Abstraction O(T)(10)+C3H6(209)=OH(D)(9)+C3H5(273) 5.400505e+00 3.558 8.898
1821. O(T)(10) + C3H6(209) ⇔ OH(D)(9) + C3H5(272) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -5.5+0.8+2.9+4.0
Arrhenius(A=(6.02e+10,'cm^3/(mol*s)','*|/',3), n=0.7, Ea=(116.943,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Matched reaction 345 C3H6-2 + O_rad <=> HO + C3H5-2 in H_Abstraction/training This reaction matched rate rule [Cd/H/NonDeC;O_atom_triplet] family: H_Abstraction""")
H298 (kcal/mol) = 6.19
S298 (cal/mol*K) = 7.28
G298 (kcal/mol) = 4.02
! Template reaction: H_Abstraction ! Flux pairs: O(T)(10), OH(D)(9); C3H6(209), C3H5(272); ! Matched reaction 345 C3H6-2 + O_rad <=> HO + C3H5-2 in H_Abstraction/training ! This reaction matched rate rule [Cd/H/NonDeC;O_atom_triplet] ! family: H_Abstraction O(T)(10)+C3H6(209)=OH(D)(9)+C3H5(272) 6.020000e+10 0.700 27.950
1823. O(T)(10) + C3H6(209) ⇔ C3H6O(836) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.7+6.8+7.0+7.2
Arrhenius(A=(4.17e+07,'cm^3/(mol*s)'), n=1.64, Ea=(-5.8576,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Matched reaction 2803 propene_2 + O <=> C3H6O-4 in R_Addition_MultipleBond/training This reaction matched rate rule [Cds-CsH_Cds-HH;O_atom_triplet] family: R_Addition_MultipleBond""")
H298 (kcal/mol) = -24.55
S298 (cal/mol*K) = -26.32
G298 (kcal/mol) = -16.71
! Template reaction: R_Addition_MultipleBond ! Flux pairs: O(T)(10), C3H6O(836); C3H6(209), C3H6O(836); ! Matched reaction 2803 propene_2 + O <=> C3H6O-4 in R_Addition_MultipleBond/training ! This reaction matched rate rule [Cds-CsH_Cds-HH;O_atom_triplet] ! family: R_Addition_MultipleBond O(T)(10)+C3H6(209)=C3H6O(836) 4.170000e+07 1.640 -1.400
1824. O(T)(10) + C3H6(209) ⇔ C3H6O(837) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.2+7.2+7.3+7.5
Arrhenius(A=(1.06e+08,'cm^3/(mol*s)'), n=1.58, Ea=(-8.368,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Matched reaction 2806 propene_1 + O <=> C3H6O-5 in R_Addition_MultipleBond/training This reaction matched rate rule [Cds-HH_Cds-Cs\H3/H;O_atom_triplet] family: R_Addition_MultipleBond""")
H298 (kcal/mol) = -25.74
S298 (cal/mol*K) = -21.49
G298 (kcal/mol) = -19.33
! Template reaction: R_Addition_MultipleBond ! Flux pairs: O(T)(10), C3H6O(837); C3H6(209), C3H6O(837); ! Matched reaction 2806 propene_1 + O <=> C3H6O-5 in R_Addition_MultipleBond/training ! This reaction matched rate rule [Cds-HH_Cds-Cs\H3/H;O_atom_triplet] ! family: R_Addition_MultipleBond O(T)(10)+C3H6(209)=C3H6O(837) 1.060000e+08 1.580 -2.000
1825. CO(61) + C3H7(186) ⇔ CHO(34) + C3H6(209) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.6+6.6+6.6+6.6
Arrhenius(A=(3.62e+12,'cm^3/(mol*s)','*|/',5), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [Y_1centerbirad;C/H2/Nd_Csrad] for rate rule [CO_birad_triplet;C/H2/Nd_Csrad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -116.10
S298 (cal/mol*K) = -7.28
G298 (kcal/mol) = -113.93
! Template reaction: Disproportionation ! Flux pairs: CO(61), C3H6(209); C3H7(186), CHO(34); ! Estimated using template [Y_1centerbirad;C/H2/Nd_Csrad] for rate rule [CO_birad_triplet;C/H2/Nd_Csrad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation CO(61)+C3H7(186)=CHO(34)+C3H6(209) 3.620000e+12 0.000 0.000
1826. CO(61) + C3H7(212) ⇔ CHO(34) + C3H6(209) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.3+8.3+8.3+8.3
Arrhenius(A=(1.806e+14,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [Y_1centerbirad;Cmethyl_Csrad] for rate rule [CO_birad_triplet;Cmethyl_Csrad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 6.0 family: Disproportionation""")
H298 (kcal/mol) = -113.45
S298 (cal/mol*K) = -7.00
G298 (kcal/mol) = -111.36
! Template reaction: Disproportionation ! Estimated using template [Y_1centerbirad;Cmethyl_Csrad] for rate rule [CO_birad_triplet;Cmethyl_Csrad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 6.0 ! family: Disproportionation CO(61)+C3H7(212)=CHO(34)+C3H6(209) 1.806000e+14 0.000 0.000
1827. CH2O(62) + C3H5(273) ⇔ CHO(34) + C3H6(209) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.9+6.2+6.2+6.3
Arrhenius(A=(4.17565e+06,'m^3/(mol*s)'), n=-0.07, Ea=(4.69445,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C_rad/H2/Cd;XH_Rrad_birad] for rate rule [C_rad/H2/Cd;XH_s_Rbirad] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -77.53
S298 (cal/mol*K) = -2.90
G298 (kcal/mol) = -76.67
! Template reaction: Disproportionation ! Estimated using template [C_rad/H2/Cd;XH_Rrad_birad] for rate rule [C_rad/H2/Cd;XH_s_Rbirad] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation CH2O(62)+C3H5(273)=CHO(34)+C3H6(209) 4.175652e+12 -0.070 1.122
1828. CH2O(62) + C3H5(272) ⇔ CHO(34) + C3H6(209) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.9+6.1+6.2+6.2
Arrhenius(A=(6.45964e+06,'m^3/(mol*s)'), n=-0.14, Ea=(5.0208,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cd_rad;XH_Rrad_birad] for rate rule [Cd_rad/NonDeC;XH_s_Rbirad] Euclidian distance = 2.8284271247461903 family: Disproportionation""")
H298 (kcal/mol) = -98.33
S298 (cal/mol*K) = -6.46
G298 (kcal/mol) = -96.40
! Template reaction: Disproportionation ! Estimated using template [Cd_rad;XH_Rrad_birad] for rate rule [Cd_rad/NonDeC;XH_s_Rbirad] ! Euclidian distance = 2.8284271247461903 ! family: Disproportionation CH2O(62)+C3H5(272)=CHO(34)+C3H6(209) 6.459636e+12 -0.140 1.200
1829. CH2O(62) + C3H5(249) ⇔ CHO(34) + C3H6(209) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.2+6.5+6.6+6.7
Arrhenius(A=(6265.24,'m^3/(mol*s)'), n=0.894053, Ea=(0.125479,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Y_rad;XH_s_Rbirad] + [Cd_pri_rad;XH_Rrad_birad] for rate rule [Cd_pri_rad;XH_s_Rbirad] Euclidian distance = 2.0 family: Disproportionation""")
H298 (kcal/mol) = -100.53
S298 (cal/mol*K) = -6.04
G298 (kcal/mol) = -98.73
! Template reaction: Disproportionation ! Estimated using average of templates [Y_rad;XH_s_Rbirad] + [Cd_pri_rad;XH_Rrad_birad] for rate rule [Cd_pri_rad;XH_s_Rbirad] ! Euclidian distance = 2.0 ! family: Disproportionation CH2O(62)+C3H5(249)=CHO(34)+C3H6(209) 6.265235e+09 0.894 0.030
1830. CH2O(25) + C3H5(273) ⇔ CHO(34) + C3H6(209) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.6+3.3+4.3+4.9
Arrhenius(A=(0.305247,'m^3/(mol*s)'), n=1.975, Ea=(40.6475,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [CO_H;C_rad/H2/Cd\H_Cd\H2] + [CO_pri;C_rad/H2/Cd] for rate rule [CO_pri;C_rad/H2/Cd\H_Cd\H2] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 4.0 family: H_Abstraction""")
H298 (kcal/mol) = 0.25
S298 (cal/mol*K) = 3.12
G298 (kcal/mol) = -0.68
! Template reaction: H_Abstraction ! Flux pairs: CH2O(25), CHO(34); C3H5(273), C3H6(209); ! Estimated using average of templates [CO_H;C_rad/H2/Cd\H_Cd\H2] + [CO_pri;C_rad/H2/Cd] for rate rule [CO_pri;C_rad/H2/Cd\H_Cd\H2] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 4.0 ! family: H_Abstraction CH2O(25)+C3H5(273)=CHO(34)+C3H6(209) 3.052474e+05 1.975 9.715
1831. CH2O(25) + C3H5(272) ⇔ CHO(34) + C3H6(209) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.3+4.8+5.6+6.2
Arrhenius(A=(9.50373e-08,'m^3/(mol*s)'), n=4.05206, Ea=(6.2619,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [X_H;Cd_Cd\H2_rad/Cs] for rate rule [CO_pri;Cd_Cd\H2_rad/Cs] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: H_Abstraction""")
H298 (kcal/mol) = -20.55
S298 (cal/mol*K) = -0.44
G298 (kcal/mol) = -20.42
! Template reaction: H_Abstraction ! Flux pairs: CH2O(25), CHO(34); C3H5(272), C3H6(209); ! Estimated using template [X_H;Cd_Cd\H2_rad/Cs] for rate rule [CO_pri;Cd_Cd\H2_rad/Cs] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: H_Abstraction CH2O(25)+C3H5(272)=CHO(34)+C3H6(209) 9.503727e-02 4.052 1.497
1833. CHO(34) + C3H6(209) ⇔ C4H7O(838) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.0+3.8+4.6+5.1
Arrhenius(A=(0.00168615,'m^3/(mol*s)'), n=2.52599, Ea=(19.6608,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cds-CsH_Cds-HH;CJ] for rate rule [Cds-CsH_Cds-HH;CO_pri_rad] Euclidian distance = 2.0 family: R_Addition_MultipleBond""")
H298 (kcal/mol) = -15.68
S298 (cal/mol*K) = -33.33
G298 (kcal/mol) = -5.75
! Template reaction: R_Addition_MultipleBond ! Flux pairs: CHO(34), C4H7O(838); C3H6(209), C4H7O(838); ! Estimated using template [Cds-CsH_Cds-HH;CJ] for rate rule [Cds-CsH_Cds-HH;CO_pri_rad] ! Euclidian distance = 2.0 ! family: R_Addition_MultipleBond CHO(34)+C3H6(209)=C4H7O(838) 1.686146e+03 2.526 4.699
1834. CHO(34) + C3H6(209) ⇔ C4H7O(839) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.1+4.5+5.2+5.6
Arrhenius(A=(0.00620445,'m^3/(mol*s)'), n=2.46568, Ea=(12.4666,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cds-HH_Cds-Cs\H3/H;CJ] for rate rule [Cds-HH_Cds-Cs\H3/H;CO_pri_rad] Euclidian distance = 2.0 family: R_Addition_MultipleBond""")
H298 (kcal/mol) = -17.27
S298 (cal/mol*K) = -32.13
G298 (kcal/mol) = -7.70
! Template reaction: R_Addition_MultipleBond ! Flux pairs: CHO(34), C4H7O(839); C3H6(209), C4H7O(839); ! Estimated using template [Cds-HH_Cds-Cs\H3/H;CJ] for rate rule [Cds-HH_Cds-Cs\H3/H;CO_pri_rad] ! Euclidian distance = 2.0 ! family: R_Addition_MultipleBond CHO(34)+C3H6(209)=C4H7O(839) 6.204451e+03 2.466 2.980
1835. S(840) ⇔ CHO3(63) + C3H6(209) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -78.22
S298 (cal/mol*K) = 21.66
G298 (kcal/mol) = -84.67
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(840), C3H6(209); S(840), CHO3(63); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(840)=CHO3(63)+C3H6(209) 5.000000e+12 0.000 0.000
1836. S(841) ⇔ CHO3(63) + C3H6(209) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -78.63
S298 (cal/mol*K) = 24.38
G298 (kcal/mol) = -85.89
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(841), C3H6(209); S(841), CHO3(63); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(841)=CHO3(63)+C3H6(209) 5.000000e+12 0.000 0.000
1837. S(842) ⇔ CHO3(63) + C3H6(209) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -83.68
S298 (cal/mol*K) = 26.97
G298 (kcal/mol) = -91.72
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(842), C3H6(209); S(842), CHO3(63); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(842)=CHO3(63)+C3H6(209) 5.000000e+12 0.000 0.000
1838. S(843) ⇔ CHO3(63) + C3H6(209) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -84.22
S298 (cal/mol*K) = 29.04
G298 (kcal/mol) = -92.87
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(843), C3H6(209); S(843), CHO3(63); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(843)=CHO3(63)+C3H6(209) 5.000000e+12 0.000 0.000
1839. CHO3(63) + C3H6(209) ⇔ S(844) 2+2_cycloaddition_Cd
T/[K] 500100015002000
log10(k/[mole,m,s]) -19.3-6.6-2.2+0.1
Arrhenius(A=(1.05605e+06,'cm^3/(mol*s)'), n=1.86, Ea=(232.9,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [db;doublebond] for rate rule [db_2H_HNd;mb_CO_HNd] Euclidian distance = 3.605551275463989 family: 2+2_cycloaddition_Cd""")
H298 (kcal/mol) = 18.05
S298 (cal/mol*K) = -43.11
G298 (kcal/mol) = 30.89
! Template reaction: 2+2_cycloaddition_Cd ! Flux pairs: CHO3(63), S(844); C3H6(209), S(844); ! Estimated using template [db;doublebond] for rate rule [db_2H_HNd;mb_CO_HNd] ! Euclidian distance = 3.605551275463989 ! family: 2+2_cycloaddition_Cd CHO3(63)+C3H6(209)=S(844) 1.056050e+06 1.860 55.664
1840. CHO3(63) + C3H6(209) ⇔ S(845) 2+2_cycloaddition_Cd
T/[K] 500100015002000
log10(k/[mole,m,s]) -19.3-6.6-2.2+0.1
Arrhenius(A=(1.05605e+06,'cm^3/(mol*s)'), n=1.86, Ea=(232.9,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [db;doublebond] for rate rule [db_2H_HNd;mb_OC_HNd] Euclidian distance = 3.605551275463989 family: 2+2_cycloaddition_Cd""")
H298 (kcal/mol) = 18.88
S298 (cal/mol*K) = -43.16
G298 (kcal/mol) = 31.74
! Template reaction: 2+2_cycloaddition_Cd ! Flux pairs: CHO3(63), S(845); C3H6(209), S(845); ! Estimated using template [db;doublebond] for rate rule [db_2H_HNd;mb_OC_HNd] ! Euclidian distance = 3.605551275463989 ! family: 2+2_cycloaddition_Cd CHO3(63)+C3H6(209)=S(845) 1.056050e+06 1.860 55.664
1841. CO3t2(74) + C3H7(186) ⇔ CHO3(63) + C3H6(209) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.5+6.4+6.3+6.3
Arrhenius(A=(2.3e+13,'cm^3/(mol*s)','*|/',1.7), n=-0.32, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [Y_rad;C/H2/Nd_Csrad] for rate rule [CO_rad/NonDe;C/H2/Nd_Csrad] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -91.63
S298 (cal/mol*K) = -5.74
G298 (kcal/mol) = -89.92
! Template reaction: Disproportionation ! Flux pairs: CO3t2(74), C3H6(209); C3H7(186), CHO3(63); ! Estimated using template [Y_rad;C/H2/Nd_Csrad] for rate rule [CO_rad/NonDe;C/H2/Nd_Csrad] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation CO3t2(74)+C3H7(186)=CHO3(63)+C3H6(209) 2.300000e+13 -0.320 0.000
1842. CO3t2(74) + C3H7(212) ⇔ CHO3(63) + C3H6(209) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +9.0+9.0+9.0+9.0
Arrhenius(A=(1.086e+09,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [CO_rad;XH_s_Rrad] for rate rule [CO_rad/NonDe;Cmethyl_Csrad] Euclidian distance = 2.8284271247461903 Multiplied by reaction path degeneracy 6.0 family: Disproportionation""")
H298 (kcal/mol) = -88.98
S298 (cal/mol*K) = -5.45
G298 (kcal/mol) = -87.36
! Template reaction: Disproportionation ! Estimated using template [CO_rad;XH_s_Rrad] for rate rule [CO_rad/NonDe;Cmethyl_Csrad] ! Euclidian distance = 2.8284271247461903 ! Multiplied by reaction path degeneracy 6.0 ! family: Disproportionation CO3t2(74)+C3H7(212)=CHO3(63)+C3H6(209) 1.086000e+15 0.000 0.000
1843. CH2O3(76) + C3H5(273) ⇔ CHO3(63) + C3H6(209) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.6+7.6+7.6+7.6
Arrhenius(A=(3.62e+13,'cm^3/(mol*s)','*|/',2.5), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 59 used for C_rad/H2/Cd;O_Csrad Exact match found for rate rule [C_rad/H2/Cd;O_Csrad] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -84.30
S298 (cal/mol*K) = -5.87
G298 (kcal/mol) = -82.55
! Template reaction: Disproportionation ! From training reaction 59 used for C_rad/H2/Cd;O_Csrad ! Exact match found for rate rule [C_rad/H2/Cd;O_Csrad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation CH2O3(76)+C3H5(273)=CHO3(63)+C3H6(209) 3.620000e+13 0.000 0.000
1844. CH2O3(76) + C3H5(272) ⇔ CHO3(63) + C3H6(209) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.5+7.5+7.5+7.5
Arrhenius(A=(3.01e+13,'cm^3/(mol*s)','*|/',2.5), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [Cd_rad;O_Csrad] for rate rule [Cd_rad/NonDeC;O_Csrad] Euclidian distance = 2.0 family: Disproportionation""")
H298 (kcal/mol) = -105.10
S298 (cal/mol*K) = -9.43
G298 (kcal/mol) = -102.29
! Template reaction: Disproportionation ! Estimated using template [Cd_rad;O_Csrad] for rate rule [Cd_rad/NonDeC;O_Csrad] ! Euclidian distance = 2.0 ! family: Disproportionation CH2O3(76)+C3H5(272)=CHO3(63)+C3H6(209) 3.010000e+13 0.000 0.000
1845. CH2O3(76) + C3H5(249) ⇔ CHO3(63) + C3H6(209) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.5+7.5+7.5+7.5
Arrhenius(A=(3.01e+13,'cm^3/(mol*s)','*|/',2.5), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 63 used for Cd_pri_rad;O_Csrad Exact match found for rate rule [Cd_pri_rad;O_Csrad] Euclidian distance = 0 family: Disproportionation""")
H298 (kcal/mol) = -107.30
S298 (cal/mol*K) = -9.01
G298 (kcal/mol) = -104.61
! Template reaction: Disproportionation ! From training reaction 63 used for Cd_pri_rad;O_Csrad ! Exact match found for rate rule [Cd_pri_rad;O_Csrad] ! Euclidian distance = 0 ! family: Disproportionation CH2O3(76)+C3H5(249)=CHO3(63)+C3H6(209) 3.010000e+13 0.000 0.000
1846. CH2O3(39) + C3H5(273) ⇔ CHO3(63) + C3H6(209) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+6.8+6.8+6.8
Arrhenius(A=(5.8e+12,'cm^3/(mol*s)','*|/',3), n=0, Ea=(-0.54392,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [C_rad/H2/Cd;C/H2/Nd_Rrad] for rate rule [C_rad/H2/Cd;C/H2/Nd_Orad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 4.0 family: Disproportionation""")
H298 (kcal/mol) = -92.90
S298 (cal/mol*K) = -2.45
G298 (kcal/mol) = -92.17
! Template reaction: Disproportionation ! Estimated using template [C_rad/H2/Cd;C/H2/Nd_Rrad] for rate rule [C_rad/H2/Cd;C/H2/Nd_Orad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 4.0 ! family: Disproportionation CH2O3(39)+C3H5(273)=CHO3(63)+C3H6(209) 5.800000e+12 0.000 -0.130
1847. CH2O3(39) + C3H5(272) ⇔ CHO3(63) + C3H6(209) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.4+6.4+6.4
Arrhenius(A=(2.42e+06,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cd_rad;C/H2/Nd_Rrad] for rate rule [Cd_rad/NonDeC;C/H2/Nd_Orad] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -113.70
S298 (cal/mol*K) = -6.01
G298 (kcal/mol) = -111.91
! Template reaction: Disproportionation ! Estimated using template [Cd_rad;C/H2/Nd_Rrad] for rate rule [Cd_rad/NonDeC;C/H2/Nd_Orad] ! Euclidian distance = 2.23606797749979 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation CH2O3(39)+C3H5(272)=CHO3(63)+C3H6(209) 2.420000e+12 0.000 0.000
1848. CH2O3(39) + C3H5(249) ⇔ CHO3(63) + C3H6(209) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.4+6.4+6.4
Arrhenius(A=(2.42e+12,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [Cd_pri_rad;C/H2/Nd_Rrad] for rate rule [Cd_pri_rad;C/H2/Nd_Orad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -115.90
S298 (cal/mol*K) = -5.59
G298 (kcal/mol) = -114.24
! Template reaction: Disproportionation ! Estimated using template [Cd_pri_rad;C/H2/Nd_Rrad] for rate rule [Cd_pri_rad;C/H2/Nd_Orad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation CH2O3(39)+C3H5(249)=CHO3(63)+C3H6(209) 2.420000e+12 0.000 0.000
1849. CHO3(63) + C3H6(209) ⇔ CH2O3(65) + C3H5(273) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.5+3.1+4.6+5.5
Arrhenius(A=(0.00173499,'cm^3/(mol*s)'), n=4.65, Ea=(40.9195,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [C/H3/Cd\H_Cd\H2;O_rad/NonDeO] for rate rule [C/H3/Cd\H_Cd\H2;OOC] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 3.0 family: H_Abstraction""")
H298 (kcal/mol) = -10.13
S298 (cal/mol*K) = -1.97
G298 (kcal/mol) = -9.54
! Template reaction: H_Abstraction ! Flux pairs: CHO3(63), CH2O3(65); C3H6(209), C3H5(273); ! Estimated using template [C/H3/Cd\H_Cd\H2;O_rad/NonDeO] for rate rule [C/H3/Cd\H_Cd\H2;OOC] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 3.0 ! family: H_Abstraction CHO3(63)+C3H6(209)=CH2O3(65)+C3H5(273) 1.734990e-03 4.650 9.780
1850. CH2O3(65) + C3H5(272) ⇔ CHO3(63) + C3H6(209) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.1+5.3+5.6+5.9
Arrhenius(A=(0.4375,'cm^3/(mol*s)'), n=3.59, Ea=(-16.8615,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using an average for rate rule [O/H/NonDeO;Cd_Cd\H2_rad/Cs] Euclidian distance = 0 family: H_Abstraction""")
H298 (kcal/mol) = -10.67
S298 (cal/mol*K) = -1.59
G298 (kcal/mol) = -10.20
! Template reaction: H_Abstraction ! Flux pairs: CH2O3(65), CHO3(63); C3H5(272), C3H6(209); ! Estimated using an average for rate rule [O/H/NonDeO;Cd_Cd\H2_rad/Cs] ! Euclidian distance = 0 ! family: H_Abstraction CH2O3(65)+C3H5(272)=CHO3(63)+C3H6(209) 4.375000e-01 3.590 -4.030
1851. CH2O3(65) + C3H5(249) ⇔ CHO3(63) + C3H6(209) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+6.2+6.3+6.4
Arrhenius(A=(1e-06,'m^3/(mol*s)'), n=3.52, Ea=(-31.2963,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [O/H/NonDeO;Cd_Cd\H\Cs_pri_rad] Euclidian distance = 0 family: H_Abstraction""")
H298 (kcal/mol) = -12.87
S298 (cal/mol*K) = -1.17
G298 (kcal/mol) = -12.52
! Template reaction: H_Abstraction ! Flux pairs: CH2O3(65), CHO3(63); C3H5(249), C3H6(209); ! Estimated using an average for rate rule [O/H/NonDeO;Cd_Cd\H\Cs_pri_rad] ! Euclidian distance = 0 ! family: H_Abstraction CH2O3(65)+C3H5(249)=CHO3(63)+C3H6(209) 1.000000e+00 3.520 -7.480
1852. CHO3(63) + C3H6(209) ⇔ S(846) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.1+2.9+4.1+4.9
Arrhenius(A=(10.6,'cm^3/(mol*s)'), n=3.29, Ea=(38.0744,'kJ/mol'), T0=(1,'K'), Tmin=(400,'K'), Tmax=(1100,'K'), comment="""From training reaction 2772 used for Cds-CsH_Cds-HH;OJ-O2s Exact match found for rate rule [Cds-CsH_Cds-HH;OJ-O2s] Euclidian distance = 0 family: R_Addition_MultipleBond""")
H298 (kcal/mol) = -15.22
S298 (cal/mol*K) = -33.58
G298 (kcal/mol) = -5.21
! Template reaction: R_Addition_MultipleBond ! Flux pairs: CHO3(63), S(846); C3H6(209), S(846); ! From training reaction 2772 used for Cds-CsH_Cds-HH;OJ-O2s ! Exact match found for rate rule [Cds-CsH_Cds-HH;OJ-O2s] ! Euclidian distance = 0 ! family: R_Addition_MultipleBond CHO3(63)+C3H6(209)=S(846) 1.060000e+01 3.290 9.100
1853. CHO3(63) + C3H6(209) ⇔ S(847) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.2+3.2+4.3+5.0
Arrhenius(A=(791,'cm^3/(mol*s)'), n=2.78, Ea=(39.748,'kJ/mol'), T0=(1,'K'), Tmin=(400,'K'), Tmax=(1100,'K'), comment="""From training reaction 2770 used for Cds-HH_Cds-Cs\H3/H;OJ-O2s Exact match found for rate rule [Cds-HH_Cds-Cs\H3/H;OJ-O2s] Euclidian distance = 0 family: R_Addition_MultipleBond""")
H298 (kcal/mol) = -15.43
S298 (cal/mol*K) = -31.88
G298 (kcal/mol) = -5.93
! Template reaction: R_Addition_MultipleBond ! Flux pairs: CHO3(63), S(847); C3H6(209), S(847); ! From training reaction 2770 used for Cds-HH_Cds-Cs\H3/H;OJ-O2s ! Exact match found for rate rule [Cds-HH_Cds-Cs\H3/H;OJ-O2s] ! Euclidian distance = 0 ! family: R_Addition_MultipleBond CHO3(63)+C3H6(209)=S(847) 7.910000e+02 2.780 9.500
1854. S(848) ⇔ CHO3(63) + C3H6(209) Retroene
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.9+4.4+6.5+7.5
Arrhenius(A=(4.7842e+11,'s^-1'), n=-0.284346, Ea=(122.814,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, correlation='Root_1R!H->C_N-2R!H->C_N-2NOS->S_2NO->O',), comment="""BM rule fitted to 2 training reactions at node Root_1R!H->C_N-2R!H->C_N-2NOS->S_2NO->O Total Standard Deviation in ln(k): 11.540182761524994 Exact match found for rate rule [Root_1R!H->C_N-2R!H->C_N-2NOS->S_2NO->O] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Retroene""")
H298 (kcal/mol) = -22.05
S298 (cal/mol*K) = 35.14
G298 (kcal/mol) = -32.52
! Template reaction: Retroene ! Flux pairs: S(848), CHO3(63); S(848), C3H6(209); ! BM rule fitted to 2 training reactions at node Root_1R!H->C_N-2R!H->C_N-2NOS->S_2NO->O ! Total Standard Deviation in ln(k): 11.540182761524994 ! Exact match found for rate rule [Root_1R!H->C_N-2R!H->C_N-2NOS->S_2NO->O] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Retroene S(848)=CHO3(63)+C3H6(209) 4.784200e+11 -0.284 29.353
1855. S(849) ⇔ CHO3(63) + C3H6(209) Retroene
T/[K] 500100015002000
log10(k/[mole,m,s]) -4.5+3.6+6.2+7.5
Arrhenius(A=(3.29914e+17,'s^-1'), n=-1.73308, Ea=(166.118,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.16692063000437535, var=8.814681701569807, Tref=1000.0, N=65, correlation='Root',), comment="""BM rule fitted to 2 training reactions at node Root Total Standard Deviation in ln(k): 6.371362717619001 Exact match found for rate rule [Root] Euclidian distance = 0 family: Retroene""")
H298 (kcal/mol) = -8.27
S298 (cal/mol*K) = 29.38
G298 (kcal/mol) = -17.02
! Template reaction: Retroene ! Flux pairs: S(849), CHO3(63); S(849), C3H6(209); ! BM rule fitted to 2 training reactions at node Root ! Total Standard Deviation in ln(k): 6.371362717619001 ! Exact match found for rate rule [Root] ! Euclidian distance = 0 ! family: Retroene S(849)=CHO3(63)+C3H6(209) 3.299140e+17 -1.733 39.703
1856. CO2(114) + C3H6(209) ⇔ S(850) 1,3_Insertion_CO2
T/[K] 500100015002000
log10(k/[mole,m,s]) -27.8-10.2-4.2-1.1
Arrhenius(A=(0.0654,'m^3/(mol*s)'), n=2.56, Ea=(320.494,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [CO2;C_pri] for rate rule [CO2_Od;C_pri/De] Euclidian distance = 1.4142135623730951 Multiplied by reaction path degeneracy 6.0 family: 1,3_Insertion_CO2""")
H298 (kcal/mol) = 22.44
S298 (cal/mol*K) = -28.94
G298 (kcal/mol) = 31.07
! Template reaction: 1,3_Insertion_CO2 ! Flux pairs: C3H6(209), S(850); CO2(114), S(850); ! Estimated using template [CO2;C_pri] for rate rule [CO2_Od;C_pri/De] ! Euclidian distance = 1.4142135623730951 ! Multiplied by reaction path degeneracy 6.0 ! family: 1,3_Insertion_CO2 CO2(114)+C3H6(209)=S(850) 6.540000e+04 2.560 76.600 DUPLICATE
1857. CO2(114) + C3H6(209) ⇔ S(851) 1,3_Insertion_CO2
T/[K] 500100015002000
log10(k/[mole,m,s]) -27.1-9.9-4.1-1.1
Arrhenius(A=(10.2406,'m^3/(mol*s)'), n=1.86833, Ea=(316.938,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [CO2;R_H] for rate rule [CO2_Od;Cd/H/NonDeC] Euclidian distance = 3.1622776601683795 Multiplied by reaction path degeneracy 2.0 family: 1,3_Insertion_CO2""")
H298 (kcal/mol) = 13.82
S298 (cal/mol*K) = -32.54
G298 (kcal/mol) = 23.52
! Template reaction: 1,3_Insertion_CO2 ! Flux pairs: C3H6(209), S(851); CO2(114), S(851); ! Estimated using template [CO2;R_H] for rate rule [CO2_Od;Cd/H/NonDeC] ! Euclidian distance = 3.1622776601683795 ! Multiplied by reaction path degeneracy 2.0 ! family: 1,3_Insertion_CO2 CO2(114)+C3H6(209)=S(851) 1.024056e+07 1.868 75.750
1858. CO2(114) + C3H6(209) ⇔ S(852) 1,3_Insertion_CO2
T/[K] 500100015002000
log10(k/[mole,m,s]) -26.8-9.6-3.8-0.8
Arrhenius(A=(20.4811,'m^3/(mol*s)'), n=1.86833, Ea=(316.938,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [CO2;R_H] for rate rule [CO2_Od;Cd_pri] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 4.0 family: 1,3_Insertion_CO2""")
H298 (kcal/mol) = 15.15
S298 (cal/mol*K) = -33.66
G298 (kcal/mol) = 25.19
! Template reaction: 1,3_Insertion_CO2 ! Flux pairs: C3H6(209), S(852); CO2(114), S(852); ! Estimated using template [CO2;R_H] for rate rule [CO2_Od;Cd_pri] ! Euclidian distance = 2.23606797749979 ! Multiplied by reaction path degeneracy 4.0 ! family: 1,3_Insertion_CO2 CO2(114)+C3H6(209)=S(852) 2.048111e+07 1.868 75.750
1859. CO2(114) + C3H6(209) ⇔ S(853) 1,3_Insertion_CO2
T/[K] 500100015002000
log10(k/[mole,m,s]) -47.0-20.2-11.1-6.4
Arrhenius(A=(146,'cm^3/(mol*s)'), n=3.13, Ea=(493.712,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [CO2_Od;R_R'] for rate rule [CO2_Od;C_methyl_Cd_pri] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: 1,3_Insertion_CO2""")
H298 (kcal/mol) = 37.58
S298 (cal/mol*K) = -25.37
G298 (kcal/mol) = 45.14
! Template reaction: 1,3_Insertion_CO2 ! Flux pairs: C3H6(209), S(853); CO2(114), S(853); ! Estimated using template [CO2_Od;R_R'] for rate rule [CO2_Od;C_methyl_Cd_pri] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: 1,3_Insertion_CO2 CO2(114)+C3H6(209)=S(853) 1.460000e+02 3.130 118.000
1860. CO2(114) + C3H6(209) ⇔ S(854) 1,3_Insertion_CO2
T/[K] 500100015002000
log10(k/[mole,m,s]) -27.8-10.2-4.2-1.1
Arrhenius(A=(65400,'cm^3/(mol*s)'), n=2.56, Ea=(320.494,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [CO2_Cdd;C_pri] for rate rule [CO2_Cdd;C_pri/De] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 6.0 family: 1,3_Insertion_CO2""")
H298 (kcal/mol) = 7.91
S298 (cal/mol*K) = -32.65
G298 (kcal/mol) = 17.64
! Template reaction: 1,3_Insertion_CO2 ! Flux pairs: C3H6(209), S(854); CO2(114), S(854); ! Estimated using template [CO2_Cdd;C_pri] for rate rule [CO2_Cdd;C_pri/De] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 6.0 ! family: 1,3_Insertion_CO2 CO2(114)+C3H6(209)=S(854) 6.540000e+04 2.560 76.600 DUPLICATE
1861. CO2(114) + C3H6(209) ⇔ S(855) 1,3_Insertion_CO2
T/[K] 500100015002000
log10(k/[mole,m,s]) -27.1-9.9-4.1-1.1
Arrhenius(A=(10.2406,'m^3/(mol*s)'), n=1.86833, Ea=(316.938,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [CO2_Cdd;R_H] for rate rule [CO2_Cdd;Cd/H/NonDeC] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: 1,3_Insertion_CO2""")
H298 (kcal/mol) = 23.20
S298 (cal/mol*K) = -26.57
G298 (kcal/mol) = 31.12
! Template reaction: 1,3_Insertion_CO2 ! Flux pairs: C3H6(209), S(855); CO2(114), S(855); ! Estimated using template [CO2_Cdd;R_H] for rate rule [CO2_Cdd;Cd/H/NonDeC] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 2.0 ! family: 1,3_Insertion_CO2 CO2(114)+C3H6(209)=S(855) 1.024056e+07 1.868 75.750
1862. CO2(114) + C3H6(209) ⇔ S(856) 1,3_Insertion_CO2
T/[K] 500100015002000
log10(k/[mole,m,s]) -26.8-9.6-3.8-0.8
Arrhenius(A=(20.4811,'m^3/(mol*s)'), n=1.86833, Ea=(316.938,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [CO2_Cdd;R_H] for rate rule [CO2_Cdd;Cd_pri] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 4.0 family: 1,3_Insertion_CO2""")
H298 (kcal/mol) = 24.91
S298 (cal/mol*K) = -25.95
G298 (kcal/mol) = 32.64
! Template reaction: 1,3_Insertion_CO2 ! Flux pairs: C3H6(209), S(856); CO2(114), S(856); ! Estimated using template [CO2_Cdd;R_H] for rate rule [CO2_Cdd;Cd_pri] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 4.0 ! family: 1,3_Insertion_CO2 CO2(114)+C3H6(209)=S(856) 2.048111e+07 1.868 75.750
1863. CO2(114) + C3H6(209) ⇔ S(857) 1,3_Insertion_CO2
T/[K] 500100015002000
log10(k/[mole,m,s]) -47.0-20.2-11.1-6.4
Arrhenius(A=(0.000146,'m^3/(mol*s)'), n=3.13, Ea=(493.712,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [CO2;R_R'] for rate rule [CO2_Cdd;C_methyl_Cd_pri] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 2.0 family: 1,3_Insertion_CO2""")
H298 (kcal/mol) = 10.33
S298 (cal/mol*K) = -33.29
G298 (kcal/mol) = 20.25
! Template reaction: 1,3_Insertion_CO2 ! Flux pairs: C3H6(209), S(857); CO2(114), S(857); ! Estimated using template [CO2;R_R'] for rate rule [CO2_Cdd;C_methyl_Cd_pri] ! Euclidian distance = 2.23606797749979 ! Multiplied by reaction path degeneracy 2.0 ! family: 1,3_Insertion_CO2 CO2(114)+C3H6(209)=S(857) 1.460000e+02 3.130 118.000
1864. S(858) ⇔ CO2(114) + C3H6(209) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -77.88
S298 (cal/mol*K) = 24.42
G298 (kcal/mol) = -85.16
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(858), C3H6(209); S(858), CO2(114); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(858)=CO2(114)+C3H6(209) 5.000000e+12 0.000 0.000
1865. S(859) ⇔ CO2(114) + C3H6(209) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -79.47
S298 (cal/mol*K) = 25.62
G298 (kcal/mol) = -87.10
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(859), C3H6(209); S(859), CO2(114); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(859)=CO2(114)+C3H6(209) 5.000000e+12 0.000 0.000
1866. S(860) ⇔ CO2(114) + C3H6(209) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -85.95
S298 (cal/mol*K) = 23.82
G298 (kcal/mol) = -93.05
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(860), C3H6(209); S(860), CO2(114); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(860)=CO2(114)+C3H6(209) 5.000000e+12 0.000 0.000
1867. S(861) ⇔ CO2(114) + C3H6(209) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -85.49
S298 (cal/mol*K) = 25.63
G298 (kcal/mol) = -93.12
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(861), C3H6(209); S(861), CO2(114); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(861)=CO2(114)+C3H6(209) 5.000000e+12 0.000 0.000
1868. CHO2(133) + C3H5(273) ⇔ CO2(114) + C3H6(209) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.6+7.6+7.6+7.6
Arrhenius(A=(3.62e+13,'cm^3/(mol*s)','*|/',2.5), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [C_rad/H2/Cd;O_Rrad] for rate rule [C_rad/H2/Cd;O_COrad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -88.69
S298 (cal/mol*K) = -7.54
G298 (kcal/mol) = -86.44
! Template reaction: Disproportionation ! Flux pairs: C3H5(273), C3H6(209); CHO2(133), CO2(114); ! Estimated using template [C_rad/H2/Cd;O_Rrad] for rate rule [C_rad/H2/Cd;O_COrad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation CHO2(133)+C3H5(273)=CO2(114)+C3H6(209) 3.620000e+13 0.000 0.000
1869. CHO2(133) + C3H5(272) ⇔ CO2(114) + C3H6(209) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.5+7.5+7.5+7.5
Arrhenius(A=(3.01e+07,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cd_rad;O_Rrad] for rate rule [Cd_rad/NonDeC;O_COrad] Euclidian distance = 2.23606797749979 family: Disproportionation""")
H298 (kcal/mol) = -109.49
S298 (cal/mol*K) = -11.11
G298 (kcal/mol) = -106.18
! Template reaction: Disproportionation ! Estimated using template [Cd_rad;O_Rrad] for rate rule [Cd_rad/NonDeC;O_COrad] ! Euclidian distance = 2.23606797749979 ! family: Disproportionation CHO2(133)+C3H5(272)=CO2(114)+C3H6(209) 3.010000e+13 0.000 0.000
1871. CHO2(70) + C3H5(273) ⇔ CO2(114) + C3H6(209) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.9+6.2+6.2+6.3
Arrhenius(A=(4.17565e+06,'m^3/(mol*s)'), n=-0.07, Ea=(4.69445,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C_rad/H2/Cd;XH_s_Rrad] for rate rule [C_rad/H2/Cd;COpri_Orad] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -91.94
S298 (cal/mol*K) = -6.17
G298 (kcal/mol) = -90.10
! Template reaction: Disproportionation ! Estimated using template [C_rad/H2/Cd;XH_s_Rrad] for rate rule [C_rad/H2/Cd;COpri_Orad] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation CHO2(70)+C3H5(273)=CO2(114)+C3H6(209) 4.175652e+12 -0.070 1.122
1872. CHO2(70) + C3H5(272) ⇔ CO2(114) + C3H6(209) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.9+6.1+6.2+6.2
Arrhenius(A=(6.45964e+06,'m^3/(mol*s)'), n=-0.14, Ea=(5.0208,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cd_rad;XH_s_Rrad] for rate rule [Cd_rad/NonDeC;COpri_Orad] Euclidian distance = 2.8284271247461903 family: Disproportionation""")
H298 (kcal/mol) = -112.74
S298 (cal/mol*K) = -9.74
G298 (kcal/mol) = -109.84
! Template reaction: Disproportionation ! Estimated using template [Cd_rad;XH_s_Rrad] for rate rule [Cd_rad/NonDeC;COpri_Orad] ! Euclidian distance = 2.8284271247461903 ! family: Disproportionation CHO2(70)+C3H5(272)=CO2(114)+C3H6(209) 6.459636e+12 -0.140 1.200
1874. S(850) ⇔ CO2(114) + C3H6(209) Retroene
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.1+4.1+6.2+7.3
Arrhenius(A=(2.3921e+11,'s^-1'), n=-0.284346, Ea=(122.128,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, correlation='Root_1R!H->C_N-2R!H->C_N-2NOS->S_2NO->O',), comment="""BM rule fitted to 2 training reactions at node Root_1R!H->C_N-2R!H->C_N-2NOS->S_2NO->O Total Standard Deviation in ln(k): 11.540182761524994 Exact match found for rate rule [Root_1R!H->C_N-2R!H->C_N-2NOS->S_2NO->O] Euclidian distance = 0 family: Retroene""")
H298 (kcal/mol) = -22.44
S298 (cal/mol*K) = 28.94
G298 (kcal/mol) = -31.07
! Template reaction: Retroene ! Flux pairs: S(850), CO2(114); S(850), C3H6(209); ! BM rule fitted to 2 training reactions at node Root_1R!H->C_N-2R!H->C_N-2NOS->S_2NO->O ! Total Standard Deviation in ln(k): 11.540182761524994 ! Exact match found for rate rule [Root_1R!H->C_N-2R!H->C_N-2NOS->S_2NO->O] ! Euclidian distance = 0 ! family: Retroene S(850)=CO2(114)+C3H6(209) 2.392100e+11 -0.284 29.189 DUPLICATE
1875. S(854) ⇔ CO2(114) + C3H6(209) Retroene
T/[K] 500100015002000
log10(k/[mole,m,s]) -4.6+3.6+6.2+7.4
Arrhenius(A=(3.29914e+17,'s^-1'), n=-1.73308, Ea=(166.833,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.16692063000437535, var=8.814681701569807, Tref=1000.0, N=65, correlation='Root',), comment="""BM rule fitted to 2 training reactions at node Root Total Standard Deviation in ln(k): 6.371362717619001 Exact match found for rate rule [Root] Euclidian distance = 0 family: Retroene""")
H298 (kcal/mol) = -7.91
S298 (cal/mol*K) = 32.65
G298 (kcal/mol) = -17.64
! Template reaction: Retroene ! Flux pairs: S(854), CO2(114); S(854), C3H6(209); ! BM rule fitted to 2 training reactions at node Root ! Total Standard Deviation in ln(k): 6.371362717619001 ! Exact match found for rate rule [Root] ! Euclidian distance = 0 ! family: Retroene S(854)=CO2(114)+C3H6(209) 3.299140e+17 -1.733 39.874 DUPLICATE
1876. C2H4(165) + C3H7(186) ⇔ C2H5(58) + C3H6(209) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.6+6.6+6.6+6.6
Arrhenius(A=(3.62e+12,'cm^3/(mol*s)','*|/',5), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using an average for rate rule [Y_1centerbirad;C/H2/Nd_Csrad] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -77.11
S298 (cal/mol*K) = -4.25
G298 (kcal/mol) = -75.85
! Template reaction: Disproportionation ! Flux pairs: C2H4(165), C2H5(58); C3H7(186), C3H6(209); ! Estimated using an average for rate rule [Y_1centerbirad;C/H2/Nd_Csrad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation C2H4(165)+C3H7(186)=C2H5(58)+C3H6(209) 3.620000e+12 0.000 0.000
1877. C2H4(165) + C3H7(212) ⇔ C2H5(58) + C3H6(209) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.3+8.3+8.3+8.3
Arrhenius(A=(1.806e+14,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using an average for rate rule [Y_1centerbirad;Cmethyl_Csrad] Euclidian distance = 0 Multiplied by reaction path degeneracy 6.0 family: Disproportionation""")
H298 (kcal/mol) = -74.46
S298 (cal/mol*K) = -3.97
G298 (kcal/mol) = -73.28
! Template reaction: Disproportionation ! Estimated using an average for rate rule [Y_1centerbirad;Cmethyl_Csrad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 6.0 ! family: Disproportionation C2H4(165)+C3H7(212)=C2H5(58)+C3H6(209) 1.806000e+14 0.000 0.000
1878. C2H4(167) + C3H7(186) ⇔ C2H5(58) + C3H6(209) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+6.7+6.6+6.6
Arrhenius(A=(4.6e+13,'cm^3/(mol*s)','*|/',1.7), n=-0.32, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 20 used for Y_rad;C/H2/Nd_Csrad Exact match found for rate rule [Y_rad;C/H2/Nd_Csrad] Euclidian distance = 0 Multiplied by reaction path degeneracy 4.0 family: Disproportionation""")
H298 (kcal/mol) = -68.01
S298 (cal/mol*K) = -7.52
G298 (kcal/mol) = -65.77
! Template reaction: Disproportionation ! From training reaction 20 used for Y_rad;C/H2/Nd_Csrad ! Exact match found for rate rule [Y_rad;C/H2/Nd_Csrad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 4.0 ! family: Disproportionation C2H4(167)+C3H7(186)=C2H5(58)+C3H6(209) 4.600000e+13 -0.320 0.000
1879. C2H4(167) + C3H7(212) ⇔ C2H5(58) + C3H6(209) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.6+7.4+7.3+7.2
Arrhenius(A=(2.628e+15,'cm^3/(mol*s)','*|/',1.1), n=-0.68, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 5 used for Y_rad;Cmethyl_Csrad Exact match found for rate rule [Y_rad;Cmethyl_Csrad] Euclidian distance = 0 Multiplied by reaction path degeneracy 12.0 family: Disproportionation""")
H298 (kcal/mol) = -65.36
S298 (cal/mol*K) = -7.24
G298 (kcal/mol) = -63.21
! Template reaction: Disproportionation ! From training reaction 5 used for Y_rad;Cmethyl_Csrad ! Exact match found for rate rule [Y_rad;Cmethyl_Csrad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 12.0 ! family: Disproportionation C2H4(167)+C3H7(212)=C2H5(58)+C3H6(209) 2.628000e+15 -0.680 0.000
1880. CC(14) + C3H5(273) ⇔ C2H5(58) + C3H6(209) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -3.7+2.0+4.2+5.4
Arrhenius(A=(0.1752,'cm^3/(mol*s)'), n=4.34, Ea=(82.4248,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Matched reaction 870 C3H5 + C2H6 <=> C3H6 + C2H5 in H_Abstraction/training This reaction matched rate rule [C/H3/Cd\H_Cd\H2;C_rad/H2/Cs\H3] family: H_Abstraction""")
H298 (kcal/mol) = 12.90
S298 (cal/mol*K) = 6.55
G298 (kcal/mol) = 10.95
! Template reaction: H_Abstraction ! Flux pairs: CC(14), C2H5(58); C3H5(273), C3H6(209); ! Matched reaction 870 C3H5 + C2H6 <=> C3H6 + C2H5 in H_Abstraction/training ! This reaction matched rate rule [C/H3/Cd\H_Cd\H2;C_rad/H2/Cs\H3] ! family: H_Abstraction CC(14)+C3H5(273)=C2H5(58)+C3H6(209) 1.752000e-01 4.340 19.700
1881. C2H5(58) + C3H6(209) ⇔ CC(14) + C3H5(272) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -4.5+0.4+2.4+3.6
Arrhenius(A=(0.00128,'cm^3/(mol*s)'), n=4.34, Ea=(70.5004,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Matched reaction 761 C3H6-2 + C2H5 <=> C2H6 + C3H5-2 in H_Abstraction/training This reaction matched rate rule [Cd/H/NonDeC;C_rad/H2/Cs\H3] family: H_Abstraction""")
H298 (kcal/mol) = 7.90
S298 (cal/mol*K) = -2.98
G298 (kcal/mol) = 8.79
! Template reaction: H_Abstraction ! Flux pairs: C2H5(58), CC(14); C3H6(209), C3H5(272); ! Matched reaction 761 C3H6-2 + C2H5 <=> C2H6 + C3H5-2 in H_Abstraction/training ! This reaction matched rate rule [Cd/H/NonDeC;C_rad/H2/Cs\H3] ! family: H_Abstraction C2H5(58)+C3H6(209)=CC(14)+C3H5(272) 1.280000e-03 4.340 16.850
1883. C2H5(58) + C3H6(209) ⇔ C5H11(862) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.7+2.8+3.7+4.2
Arrhenius(A=(1020,'cm^3/(mol*s)'), n=2.41, Ea=(27.3634,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Matched reaction 418 propene_2 + C2H5 <=> C5H11-4 in R_Addition_MultipleBond/training This reaction matched rate rule [Cds-CsH_Cds-HH;CsJ-CsHH] family: R_Addition_MultipleBond""")
H298 (kcal/mol) = -20.88
S298 (cal/mol*K) = -36.55
G298 (kcal/mol) = -9.99
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C2H5(58), C5H11(862); C3H6(209), C5H11(862); ! Matched reaction 418 propene_2 + C2H5 <=> C5H11-4 in R_Addition_MultipleBond/training ! This reaction matched rate rule [Cds-CsH_Cds-HH;CsJ-CsHH] ! family: R_Addition_MultipleBond C2H5(58)+C3H6(209)=C5H11(862) 1.020000e+03 2.410 6.540
1884. C2H5(58) + C3H6(209) ⇔ C5H11(863) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.8+3.5+4.3+4.8
Arrhenius(A=(2130,'cm^3/(mol*s)'), n=2.41, Ea=(19.874,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Matched reaction 238 propene_1 + C2H5 <=> C5H11-2 in R_Addition_MultipleBond/training This reaction matched rate rule [Cds-HH_Cds-Cs\H3/H;CsJ-CsHH] family: R_Addition_MultipleBond""")
H298 (kcal/mol) = -22.09
S298 (cal/mol*K) = -33.83
G298 (kcal/mol) = -12.01
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C2H5(58), C5H11(863); C3H6(209), C5H11(863); ! Matched reaction 238 propene_1 + C2H5 <=> C5H11-2 in R_Addition_MultipleBond/training ! This reaction matched rate rule [Cds-HH_Cds-Cs\H3/H;CsJ-CsHH] ! family: R_Addition_MultipleBond C2H5(58)+C3H6(209)=C5H11(863) 2.130000e+03 2.410 4.750
1885. C5H10(864) ⇔ C2H4(166) + C3H6(209) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -42.98
S298 (cal/mol*K) = 23.01
G298 (kcal/mol) = -49.84
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C5H10(864), C3H6(209); C5H10(864), C2H4(166); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission C5H10(864)=C2H4(166)+C3H6(209) 5.000000e+12 0.000 0.000
1886. C5H10(865) ⇔ C2H4(166) + C3H6(209) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -44.19
S298 (cal/mol*K) = 25.73
G298 (kcal/mol) = -51.86
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C5H10(865), C3H6(209); C5H10(865), C2H4(166); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission C5H10(865)=C2H4(166)+C3H6(209) 5.000000e+12 0.000 0.000
1889. C2H5(58) + C3H5(273) ⇔ C2H4(166) + C3H6(209) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.3+7.1+7.0+7.0
Arrhenius(A=(1.374e+14,'cm^3/(mol*s)','*|/',3), n=-0.35, Ea=(-0.54392,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Matched reaction 7 C3H5 + C2H5 <=> C3H6 + C2H4 in Disproportionation/training This reaction matched rate rule [C_rad/H2/Cd;Cmethyl_Csrad] family: Disproportionation""")
H298 (kcal/mol) = -52.17
S298 (cal/mol*K) = -5.65
G298 (kcal/mol) = -50.49
! Template reaction: Disproportionation ! Matched reaction 7 C3H5 + C2H5 <=> C3H6 + C2H4 in Disproportionation/training ! This reaction matched rate rule [C_rad/H2/Cd;Cmethyl_Csrad] ! family: Disproportionation C2H5(58)+C3H5(273)=C2H4(166)+C3H6(209) 1.374000e+14 -0.350 -0.130
1890. C2H5(58) + C3H5(272) ⇔ C2H4(166) + C3H6(209) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+6.6+6.4+6.3
Arrhenius(A=(4.56e+14,'cm^3/(mol*s)','*|/',1.5), n=-0.7, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [Cd_rad;Cmethyl_Csrad] for rate rule [Cd_rad/NonDeC;Cmethyl_Csrad] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 3.0 family: Disproportionation""")
H298 (kcal/mol) = -72.97
S298 (cal/mol*K) = -9.21
G298 (kcal/mol) = -70.23
! Template reaction: Disproportionation ! Estimated using template [Cd_rad;Cmethyl_Csrad] for rate rule [Cd_rad/NonDeC;Cmethyl_Csrad] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 3.0 ! family: Disproportionation C2H5(58)+C3H5(272)=C2H4(166)+C3H6(209) 4.560000e+14 -0.700 0.000
1892. C5H10(866) ⇔ C2H4(166) + C3H6(209) Retroene
T/[K] 500100015002000
log10(k/[mole,m,s]) -12.4-0.2+3.8+5.9
Arrhenius(A=(8.7e+11,'1/s'), n=0, Ea=(233,'kJ/mol'), T0=(1,'K'), Tmin=(500,'K'), Tmax=(1500,'K'), comment="""Matched reaction 5 C5H10 <=> C3H6 + C2H4 in Retroene/training This reaction matched rate rule [Root_1R!H->C_2R!H->C_N-5R!H->O] family: Retroene""")
H298 (kcal/mol) = 22.21
S298 (cal/mol*K) = 33.25
G298 (kcal/mol) = 12.30
! Template reaction: Retroene ! Flux pairs: C5H10(866), C2H4(166); C5H10(866), C3H6(209); ! Matched reaction 5 C5H10 <=> C3H6 + C2H4 in Retroene/training ! This reaction matched rate rule [Root_1R!H->C_2R!H->C_N-5R!H->O] ! family: Retroene C5H10(866)=C2H4(166)+C3H6(209) 8.700000e+11 0.000 55.688
1893. C5H8(867) ⇔ C#C(234) + C3H6(209) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -41.89
S298 (cal/mol*K) = 22.28
G298 (kcal/mol) = -48.53
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C5H8(867), C3H6(209); C5H8(867), C#C(234); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission C5H8(867)=C#C(234)+C3H6(209) 5.000000e+12 0.000 0.000
1894. C5H8(868) ⇔ C#C(234) + C3H6(209) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -42.55
S298 (cal/mol*K) = 25.00
G298 (kcal/mol) = -50.00
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C5H8(868), C3H6(209); C5H8(868), C#C(234); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission C5H8(868)=C#C(234)+C3H6(209) 5.000000e+12 0.000 0.000
1895. C2H(246) + C3H7(186) ⇔ C#C(234) + C3H6(209) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+7.1+7.1+7.1
Arrhenius(A=(1.206e+13,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Matched reaction 31 C2H + C3H7-2 <=> C2H2 + C3H6-2 in Disproportionation/training This reaction matched rate rule [Ct_rad/Ct;C/H2/Nd_Csrad] family: Disproportionation""")
H298 (kcal/mol) = -99.61
S298 (cal/mol*K) = -8.97
G298 (kcal/mol) = -96.94
! Template reaction: Disproportionation ! Flux pairs: C2H(246), C3H6(209); C3H7(186), C#C(234); ! Matched reaction 31 C2H + C3H7-2 <=> C2H2 + C3H6-2 in Disproportionation/training ! This reaction matched rate rule [Ct_rad/Ct;C/H2/Nd_Csrad] ! family: Disproportionation C2H(246)+C3H7(186)=C#C(234)+C3H6(209) 1.206000e+13 0.000 0.000
1896. C2H(246) + C3H7(212) ⇔ C#C(234) + C3H6(209) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.3+7.3+7.3+7.3
Arrhenius(A=(2.166e+13,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 12 used for Ct_rad/Ct;Cmethyl_Csrad Exact match found for rate rule [Ct_rad/Ct;Cmethyl_Csrad] Euclidian distance = 0 Multiplied by reaction path degeneracy 6.0 family: Disproportionation""")
H298 (kcal/mol) = -96.96
S298 (cal/mol*K) = -8.69
G298 (kcal/mol) = -94.38
! Template reaction: Disproportionation ! From training reaction 12 used for Ct_rad/Ct;Cmethyl_Csrad ! Exact match found for rate rule [Ct_rad/Ct;Cmethyl_Csrad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 6.0 ! family: Disproportionation C2H(246)+C3H7(212)=C#C(234)+C3H6(209) 2.166000e+13 0.000 0.000
1897. C2H3(183) + C3H5(273) ⇔ C#C(234) + C3H6(209) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+7.1+7.3+7.5
Arrhenius(A=(16.4093,'m^3/(mol*s)'), n=1.87713, Ea=(-4.66621,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;Cds/H2_d_Rrad] for rate rule [C_rad/H2/Cd;Cds/H2_d_Crad] Euclidian distance = 3.1622776601683795 Multiplied by reaction path degeneracy 4.0 family: Disproportionation""")
H298 (kcal/mol) = -53.85
S298 (cal/mol*K) = -6.83
G298 (kcal/mol) = -51.82
! Template reaction: Disproportionation ! Estimated using template [Y_rad;Cds/H2_d_Rrad] for rate rule [C_rad/H2/Cd;Cds/H2_d_Crad] ! Euclidian distance = 3.1622776601683795 ! Multiplied by reaction path degeneracy 4.0 ! family: Disproportionation C2H3(183)+C3H5(273)=C#C(234)+C3H6(209) 1.640928e+07 1.877 -1.115
1898. C2H3(183) + C3H5(272) ⇔ C#C(234) + C3H6(209) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.5+6.8+7.0+7.2
Arrhenius(A=(8.20464,'m^3/(mol*s)'), n=1.87713, Ea=(-4.66621,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;Cds/H2_d_Rrad] for rate rule [Cd_rad/NonDeC;Cds/H2_d_Crad] Euclidian distance = 3.1622776601683795 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -74.65
S298 (cal/mol*K) = -10.40
G298 (kcal/mol) = -71.56
! Template reaction: Disproportionation ! Estimated using template [Y_rad;Cds/H2_d_Rrad] for rate rule [Cd_rad/NonDeC;Cds/H2_d_Crad] ! Euclidian distance = 3.1622776601683795 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation C2H3(183)+C3H5(272)=C#C(234)+C3H6(209) 8.204641e+06 1.877 -1.115
1900. C5H8(869) ⇔ C#C(234) + C3H6(209) Retroene
T/[K] 500100015002000
log10(k/[mole,m,s]) -12.8-0.4+3.3+4.9
Arrhenius(A=(2.28195e+34,'s^-1'), n=-6.74695, Ea=(277.002,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.34291747530997396, var=16.416542173868212, Tref=1000.0, N=7, correlation='Root_1R!H->C_2R!H->C_N-5R!H->O',), comment="""BM rule fitted to 2 training reactions at node Root_1R!H->C_2R!H->C_N-5R!H->O Total Standard Deviation in ln(k): 8.984253428860972 Exact match found for rate rule [Root_1R!H->C_2R!H->C_N-5R!H->O] Euclidian distance = 0 Multiplied by reaction path degeneracy 4.0 family: Retroene""")
H298 (kcal/mol) = 33.10
S298 (cal/mol*K) = 31.85
G298 (kcal/mol) = 23.61
! Template reaction: Retroene ! Flux pairs: C5H8(869), C#C(234); C5H8(869), C3H6(209); ! BM rule fitted to 2 training reactions at node Root_1R!H->C_2R!H->C_N-5R!H->O ! Total Standard Deviation in ln(k): 8.984253428860972 ! Exact match found for rate rule [Root_1R!H->C_2R!H->C_N-5R!H->O] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 4.0 ! family: Retroene C5H8(869)=C#C(234)+C3H6(209) 2.281952e+34 -6.747 66.205
1901. C5H8O(870) ⇔ C2H2O(282) + C3H6(209) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -30.18
S298 (cal/mol*K) = 24.86
G298 (kcal/mol) = -37.58
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C5H8O(870), C3H6(209); C5H8O(870), C2H2O(282); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission C5H8O(870)=C2H2O(282)+C3H6(209) 5.000000e+12 0.000 0.000
1902. C5H8O(871) ⇔ C2H2O(282) + C3H6(209) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -30.84
S298 (cal/mol*K) = 27.58
G298 (kcal/mol) = -39.05
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C5H8O(871), C3H6(209); C5H8O(871), C2H2O(282); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission C5H8O(871)=C2H2O(282)+C3H6(209) 5.000000e+12 0.000 0.000
1903. C5H8O(872) ⇔ C2H2O(282) + C3H6(209) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -66.80
S298 (cal/mol*K) = 25.24
G298 (kcal/mol) = -74.32
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C5H8O(872), C3H6(209); C5H8O(872), C2H2O(282); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission C5H8O(872)=C2H2O(282)+C3H6(209) 5.000000e+12 0.000 0.000
1904. C5H8O(873) ⇔ C2H2O(282) + C3H6(209) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -66.83
S298 (cal/mol*K) = 27.32
G298 (kcal/mol) = -74.97
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C5H8O(873), C3H6(209); C5H8O(873), C2H2O(282); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission C5H8O(873)=C2H2O(282)+C3H6(209) 5.000000e+12 0.000 0.000
1905. C5H8O(874) ⇔ C2H2O(282) + C3H6(209) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -36.59
S298 (cal/mol*K) = 21.32
G298 (kcal/mol) = -42.94
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C5H8O(874), C3H6(209); C5H8O(874), C2H2O(282); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission C5H8O(874)=C2H2O(282)+C3H6(209) 5.000000e+12 0.000 0.000
1906. C5H8O(875) ⇔ C2H2O(282) + C3H6(209) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -37.00
S298 (cal/mol*K) = 24.04
G298 (kcal/mol) = -44.16
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C5H8O(875), C3H6(209); C5H8O(875), C2H2O(282); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission C5H8O(875)=C2H2O(282)+C3H6(209) 5.000000e+12 0.000 0.000
1907. C2H2O(282) + C3H6(209) ⇔ C5H8O(876) 2+2_cycloaddition_Cd
T/[K] 500100015002000
log10(k/[mole,m,s]) -19.3-6.6-2.2+0.1
Arrhenius(A=(1.05605e+06,'cm^3/(mol*s)'), n=1.86, Ea=(232.9,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [db;doublebond] for rate rule [db_2H_HNd;mb_CCO_2H] Euclidian distance = 3.605551275463989 family: 2+2_cycloaddition_Cd""")
H298 (kcal/mol) = -23.94
S298 (cal/mol*K) = -39.35
G298 (kcal/mol) = -12.21
! Template reaction: 2+2_cycloaddition_Cd ! Flux pairs: C2H2O(282), C5H8O(876); C3H6(209), C5H8O(876); ! Estimated using template [db;doublebond] for rate rule [db_2H_HNd;mb_CCO_2H] ! Euclidian distance = 3.605551275463989 ! family: 2+2_cycloaddition_Cd C2H2O(282)+C3H6(209)=C5H8O(876) 1.056050e+06 1.860 55.664
1908. C2H2O(282) + C3H6(209) ⇔ C5H8O(877) 2+2_cycloaddition_Cd
T/[K] 500100015002000
log10(k/[mole,m,s]) -19.3-6.6-2.2+0.1
Arrhenius(A=(1.05605e+06,'cm^3/(mol*s)'), n=1.86, Ea=(232.9,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [db;doublebond] for rate rule [db_2H_HNd;mb_COC_2H] Euclidian distance = 3.605551275463989 family: 2+2_cycloaddition_Cd""")
H298 (kcal/mol) = -24.75
S298 (cal/mol*K) = -39.87
G298 (kcal/mol) = -12.87
! Template reaction: 2+2_cycloaddition_Cd ! Flux pairs: C2H2O(282), C5H8O(877); C3H6(209), C5H8O(877); ! Estimated using template [db;doublebond] for rate rule [db_2H_HNd;mb_COC_2H] ! Euclidian distance = 3.605551275463989 ! family: 2+2_cycloaddition_Cd C2H2O(282)+C3H6(209)=C5H8O(877) 1.056050e+06 1.860 55.664
1909. C2HO(283) + C3H7(186) ⇔ C2H2O(282) + C3H6(209) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.4+6.4+6.4
Arrhenius(A=(2.42e+12,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 29 used for Cd_pri_rad;C/H2/Nd_Csrad Exact match found for rate rule [Cd_pri_rad;C/H2/Nd_Csrad] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -78.11
S298 (cal/mol*K) = -8.25
G298 (kcal/mol) = -75.66
! Template reaction: Disproportionation ! Flux pairs: C2HO(283), C3H6(209); C3H7(186), C2H2O(282); ! From training reaction 29 used for Cd_pri_rad;C/H2/Nd_Csrad ! Exact match found for rate rule [Cd_pri_rad;C/H2/Nd_Csrad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation C2HO(283)+C3H7(186)=C2H2O(282)+C3H6(209) 2.420000e+12 0.000 0.000
1910. C2HO(283) + C3H7(212) ⇔ C2H2O(282) + C3H6(209) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+6.9+6.7+6.6
Arrhenius(A=(9.12e+14,'cm^3/(mol*s)','*|/',1.5), n=-0.7, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 11 used for Cd_pri_rad;Cmethyl_Csrad Exact match found for rate rule [Cd_pri_rad;Cmethyl_Csrad] Euclidian distance = 0 Multiplied by reaction path degeneracy 6.0 family: Disproportionation""")
H298 (kcal/mol) = -75.46
S298 (cal/mol*K) = -7.97
G298 (kcal/mol) = -73.09
! Template reaction: Disproportionation ! From training reaction 11 used for Cd_pri_rad;Cmethyl_Csrad ! Exact match found for rate rule [Cd_pri_rad;Cmethyl_Csrad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 6.0 ! family: Disproportionation C2HO(283)+C3H7(212)=C2H2O(282)+C3H6(209) 9.120000e+14 -0.700 0.000
1911. C2H3O(403) + C3H5(273) ⇔ C2H2O(282) + C3H6(209) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.6+7.6+7.6+7.6
Arrhenius(A=(3.62e+13,'cm^3/(mol*s)','*|/',2.5), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [C_rad/H2/Cd;O_Rrad] for rate rule [C_rad/H2/Cd;O_Cdrad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -67.99
S298 (cal/mol*K) = -7.75
G298 (kcal/mol) = -65.68
! Template reaction: Disproportionation ! Estimated using template [C_rad/H2/Cd;O_Rrad] for rate rule [C_rad/H2/Cd;O_Cdrad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation C2H3O(403)+C3H5(273)=C2H2O(282)+C3H6(209) 3.620000e+13 0.000 0.000
1912. C2H3O(403) + C3H5(272) ⇔ C2H2O(282) + C3H6(209) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.5+7.5+7.5+7.5
Arrhenius(A=(3.01e+07,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cd_rad;O_Rrad] for rate rule [Cd_rad/NonDeC;O_Cdrad] Euclidian distance = 2.23606797749979 family: Disproportionation""")
H298 (kcal/mol) = -88.79
S298 (cal/mol*K) = -11.32
G298 (kcal/mol) = -85.42
! Template reaction: Disproportionation ! Estimated using template [Cd_rad;O_Rrad] for rate rule [Cd_rad/NonDeC;O_Cdrad] ! Euclidian distance = 2.23606797749979 ! family: Disproportionation C2H3O(403)+C3H5(272)=C2H2O(282)+C3H6(209) 3.010000e+13 0.000 0.000
1913. C2H3O(403) + C3H5(249) ⇔ C2H2O(282) + C3H6(209) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.5+7.5+7.5+7.5
Arrhenius(A=(3.01e+13,'cm^3/(mol*s)','*|/',2.5), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [Cd_pri_rad;O_Rrad] for rate rule [Cd_pri_rad;O_Cdrad] Euclidian distance = 1.0 family: Disproportionation""")
H298 (kcal/mol) = -90.99
S298 (cal/mol*K) = -10.90
G298 (kcal/mol) = -87.74
! Template reaction: Disproportionation ! Estimated using template [Cd_pri_rad;O_Rrad] for rate rule [Cd_pri_rad;O_Cdrad] ! Euclidian distance = 1.0 ! family: Disproportionation C2H3O(403)+C3H5(249)=C2H2O(282)+C3H6(209) 3.010000e+13 0.000 0.000
1914. C2H3O(404) + C3H5(273) ⇔ C2H2O(282) + C3H6(209) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.3+7.1+7.0+7.0
Arrhenius(A=(1.374e+14,'cm^3/(mol*s)','*|/',3), n=-0.35, Ea=(-0.54392,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [C_rad/H2/Cd;Cmethyl_Rrad] for rate rule [C_rad/H2/Cd;Cmethyl_COrad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 6.0 family: Disproportionation""")
H298 (kcal/mol) = -44.59
S298 (cal/mol*K) = -6.24
G298 (kcal/mol) = -42.73
! Template reaction: Disproportionation ! Estimated using template [C_rad/H2/Cd;Cmethyl_Rrad] for rate rule [C_rad/H2/Cd;Cmethyl_COrad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 6.0 ! family: Disproportionation C2H3O(404)+C3H5(273)=C2H2O(282)+C3H6(209) 1.374000e+14 -0.350 -0.130
1915. C2H3O(404) + C3H5(272) ⇔ C2H2O(282) + C3H6(209) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+6.6+6.4+6.3
Arrhenius(A=(4.56e+08,'m^3/(mol*s)'), n=-0.7, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cd_rad;Cmethyl_Rrad] for rate rule [Cd_rad/NonDeC;Cmethyl_COrad] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 3.0 family: Disproportionation""")
H298 (kcal/mol) = -65.39
S298 (cal/mol*K) = -9.80
G298 (kcal/mol) = -62.47
! Template reaction: Disproportionation ! Estimated using template [Cd_rad;Cmethyl_Rrad] for rate rule [Cd_rad/NonDeC;Cmethyl_COrad] ! Euclidian distance = 2.23606797749979 ! Multiplied by reaction path degeneracy 3.0 ! family: Disproportionation C2H3O(404)+C3H5(272)=C2H2O(282)+C3H6(209) 4.560000e+14 -0.700 0.000
1917. C2H3O(288) + C3H5(273) ⇔ C2H2O(282) + C3H6(209) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.6+3.9+4.4+4.6
Arrhenius(A=(1.686e+11,'cm^3/(mol*s)','*|/',2.5), n=0, Ea=(25.104,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [C_rad/H2/Cd;Cdpri_Rrad] for rate rule [C_rad/H2/Cd;Cdpri_Orad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -44.25
S298 (cal/mol*K) = -2.16
G298 (kcal/mol) = -43.61
! Template reaction: Disproportionation ! Estimated using template [C_rad/H2/Cd;Cdpri_Rrad] for rate rule [C_rad/H2/Cd;Cdpri_Orad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation C2H3O(288)+C3H5(273)=C2H2O(282)+C3H6(209) 1.686000e+11 0.000 6.000
1918. C2H3O(288) + C3H5(272) ⇔ C2H2O(282) + C3H6(209) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.8+5.1+5.5+5.7
Arrhenius(A=(2.41e+06,'m^3/(mol*s)'), n=0, Ea=(25.104,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cd_rad;Cdpri_Rrad] for rate rule [Cd_rad/NonDeC;Cdpri_Orad] Euclidian distance = 2.23606797749979 family: Disproportionation""")
H298 (kcal/mol) = -65.05
S298 (cal/mol*K) = -5.72
G298 (kcal/mol) = -63.35
! Template reaction: Disproportionation ! Estimated using template [Cd_rad;Cdpri_Rrad] for rate rule [Cd_rad/NonDeC;Cdpri_Orad] ! Euclidian distance = 2.23606797749979 ! family: Disproportionation C2H3O(288)+C3H5(272)=C2H2O(282)+C3H6(209) 2.410000e+12 0.000 6.000
1919. C2H3O(288) + C3H5(249) ⇔ C2H2O(282) + C3H6(209) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.8+5.1+5.5+5.7
Arrhenius(A=(2.41e+12,'cm^3/(mol*s)','*|/',3), n=0, Ea=(25.104,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [Cd_pri_rad;Cdpri_Rrad] for rate rule [Cd_pri_rad;Cdpri_Orad] Euclidian distance = 1.0 family: Disproportionation""")
H298 (kcal/mol) = -67.25
S298 (cal/mol*K) = -5.30
G298 (kcal/mol) = -65.67
! Template reaction: Disproportionation ! Estimated using template [Cd_pri_rad;Cdpri_Rrad] for rate rule [Cd_pri_rad;Cdpri_Orad] ! Euclidian distance = 1.0 ! family: Disproportionation C2H3O(288)+C3H5(249)=C2H2O(282)+C3H6(209) 2.410000e+12 0.000 6.000
1920. C5H8O(878) ⇔ C2H2O(282) + C3H6(209) Retroene
T/[K] 500100015002000
log10(k/[mole,m,s]) -3.2+4.2+6.8+8.2
Arrhenius(A=(1.11319e+06,'s^-1'), n=1.69565, Ea=(132.251,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, correlation='Root_N-1R!H->C_N-3R!H-inRing_N-5R!H->O',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R!H->C_N-3R!H-inRing_N-5R!H->O Total Standard Deviation in ln(k): 11.540182761524994 Exact match found for rate rule [Root_N-1R!H->C_N-3R!H-inRing_N-5R!H->O] Euclidian distance = 0 Multiplied by reaction path degeneracy 6.0 family: Retroene""")
H298 (kcal/mol) = -9.01
S298 (cal/mol*K) = 41.76
G298 (kcal/mol) = -21.45
! Template reaction: Retroene ! Flux pairs: C5H8O(878), C3H6(209); C5H8O(878), C2H2O(282); ! BM rule fitted to 2 training reactions at node Root_N-1R!H->C_N-3R!H-inRing_N-5R!H->O ! Total Standard Deviation in ln(k): 11.540182761524994 ! Exact match found for rate rule [Root_N-1R!H->C_N-3R!H-inRing_N-5R!H->O] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 6.0 ! family: Retroene C5H8O(878)=C2H2O(282)+C3H6(209) 1.113186e+06 1.696 31.609
1921. C5H8O(879) ⇔ C2H2O(282) + C3H6(209) Retroene
T/[K] 500100015002000
log10(k/[mole,m,s]) -3.1+4.1+6.6+7.9
Arrhenius(A=(371062,'s^-1'), n=1.69565, Ea=(126.352,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, correlation='Root_N-1R!H->C_N-3R!H-inRing_N-5R!H->O',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R!H->C_N-3R!H-inRing_N-5R!H->O Total Standard Deviation in ln(k): 11.540182761524994 Exact match found for rate rule [Root_N-1R!H->C_N-3R!H-inRing_N-5R!H->O] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Retroene""")
H298 (kcal/mol) = -12.08
S298 (cal/mol*K) = 39.12
G298 (kcal/mol) = -23.74
! Template reaction: Retroene ! Flux pairs: C5H8O(879), C3H6(209); C5H8O(879), C2H2O(282); ! BM rule fitted to 2 training reactions at node Root_N-1R!H->C_N-3R!H-inRing_N-5R!H->O ! Total Standard Deviation in ln(k): 11.540182761524994 ! Exact match found for rate rule [Root_N-1R!H->C_N-3R!H-inRing_N-5R!H->O] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Retroene C5H8O(879)=C2H2O(282)+C3H6(209) 3.710620e+05 1.696 30.199
1922. C5H8O(880) ⇔ C2H2O(282) + C3H6(209) Retroene
T/[K] 500100015002000
log10(k/[mole,m,s]) -8.1+1.2+4.2+5.8
Arrhenius(A=(2.3921e+11,'s^-1'), n=-0.284346, Ea=(179.335,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, correlation='Root_1R!H->C_N-2R!H->C_N-2NOS->S_2NO->O',), comment="""BM rule fitted to 2 training reactions at node Root_1R!H->C_N-2R!H->C_N-2NOS->S_2NO->O Total Standard Deviation in ln(k): 11.540182761524994 Exact match found for rate rule [Root_1R!H->C_N-2R!H->C_N-2NOS->S_2NO->O] Euclidian distance = 0 family: Retroene""")
H298 (kcal/mol) = 6.54
S298 (cal/mol*K) = 36.19
G298 (kcal/mol) = -4.24
! Template reaction: Retroene ! Flux pairs: C5H8O(880), C2H2O(282); C5H8O(880), C3H6(209); ! BM rule fitted to 2 training reactions at node Root_1R!H->C_N-2R!H->C_N-2NOS->S_2NO->O ! Total Standard Deviation in ln(k): 11.540182761524994 ! Exact match found for rate rule [Root_1R!H->C_N-2R!H->C_N-2NOS->S_2NO->O] ! Euclidian distance = 0 ! family: Retroene C5H8O(880)=C2H2O(282)+C3H6(209) 2.392100e+11 -0.284 42.862
1923. C5H8O(881) ⇔ C2H2O(282) + C3H6(209) Retroene
T/[K] 500100015002000
log10(k/[mole,m,s]) -9.6+1.0+4.0+5.2
Arrhenius(A=(5.70488e+33,'s^-1'), n=-6.74695, Ea=(240.238,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.34291747530997396, var=16.416542173868212, Tref=1000.0, N=7, correlation='Root_1R!H->C_2R!H->C_N-5R!H->O',), comment="""BM rule fitted to 2 training reactions at node Root_1R!H->C_2R!H->C_N-5R!H->O Total Standard Deviation in ln(k): 8.984253428860972 Exact match found for rate rule [Root_1R!H->C_2R!H->C_N-5R!H->O] Euclidian distance = 0 family: Retroene""")
H298 (kcal/mol) = 17.85
S298 (cal/mol*K) = 30.12
G298 (kcal/mol) = 8.88
! Template reaction: Retroene ! Flux pairs: C5H8O(881), C2H2O(282); C5H8O(881), C3H6(209); ! BM rule fitted to 2 training reactions at node Root_1R!H->C_2R!H->C_N-5R!H->O ! Total Standard Deviation in ln(k): 8.984253428860972 ! Exact match found for rate rule [Root_1R!H->C_2R!H->C_N-5R!H->O] ! Euclidian distance = 0 ! family: Retroene C5H8O(881)=C2H2O(282)+C3H6(209) 5.704880e+33 -6.747 57.418
1924. C5H8O(882) ⇔ C2H2O(282) + C3H6(209) Retroene
T/[K] 500100015002000
log10(k/[mole,m,s]) -10.5+0.6+4.2+6.0
Arrhenius(A=(3.29914e+17,'s^-1'), n=-1.73308, Ea=(223.775,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.16692063000437535, var=8.814681701569807, Tref=1000.0, N=65, correlation='Root',), comment="""BM rule fitted to 2 training reactions at node Root Total Standard Deviation in ln(k): 6.371362717619001 Exact match found for rate rule [Root] Euclidian distance = 0 family: Retroene""")
H298 (kcal/mol) = 18.42
S298 (cal/mol*K) = 33.42
G298 (kcal/mol) = 8.46
! Template reaction: Retroene ! Flux pairs: C5H8O(882), C2H2O(282); C5H8O(882), C3H6(209); ! BM rule fitted to 2 training reactions at node Root ! Total Standard Deviation in ln(k): 6.371362717619001 ! Exact match found for rate rule [Root] ! Euclidian distance = 0 ! family: Retroene C5H8O(882)=C2H2O(282)+C3H6(209) 3.299140e+17 -1.733 53.484
1925. C5H8O(883) ⇔ C2H2O(282) + C3H6(209) Retroene
T/[K] 500100015002000
log10(k/[mole,m,s]) -10.6+0.7+3.9+5.3
Arrhenius(A=(1.71146e+34,'s^-1'), n=-6.74695, Ea=(254.977,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.34291747530997396, var=16.416542173868212, Tref=1000.0, N=7, correlation='Root_1R!H->C_2R!H->C_N-5R!H->O',), comment="""BM rule fitted to 2 training reactions at node Root_1R!H->C_2R!H->C_N-5R!H->O Total Standard Deviation in ln(k): 8.984253428860972 Exact match found for rate rule [Root_1R!H->C_2R!H->C_N-5R!H->O] Euclidian distance = 0 Multiplied by reaction path degeneracy 3.0 family: Retroene""")
H298 (kcal/mol) = 24.11
S298 (cal/mol*K) = 35.04
G298 (kcal/mol) = 13.67
! Template reaction: Retroene ! Flux pairs: C5H8O(883), C2H2O(282); C5H8O(883), C3H6(209); ! BM rule fitted to 2 training reactions at node Root_1R!H->C_2R!H->C_N-5R!H->O ! Total Standard Deviation in ln(k): 8.984253428860972 ! Exact match found for rate rule [Root_1R!H->C_2R!H->C_N-5R!H->O] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 3.0 ! family: Retroene C5H8O(883)=C2H2O(282)+C3H6(209) 1.711464e+34 -6.747 60.941
1926. CH(801) + C3H7(186) ⇔ CH2(T)(8) + C3H6(209) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.9+5.8+6.1+6.3
Arrhenius(A=(995683,'m^3/(mol*s)'), n=0.2175, Ea=(16.0666,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad_birad_trirad_quadrad;C/H2/Nd_Csrad] for rate rule [CH_quartet;C/H2/Nd_Csrad] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -67.52
S298 (cal/mol*K) = -2.56
G298 (kcal/mol) = -66.76
! Template reaction: Disproportionation ! Flux pairs: CH(801), CH2(T)(8); C3H7(186), C3H6(209); ! Estimated using template [Y_rad_birad_trirad_quadrad;C/H2/Nd_Csrad] for rate rule [CH_quartet;C/H2/Nd_Csrad] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation CH(801)+C3H7(186)=CH2(T)(8)+C3H6(209) 9.956832e+11 0.217 3.840
1927. CH(801) + C3H7(212) ⇔ CH2(T)(8) + C3H6(209) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.2+5.7+6.3+6.5
Arrhenius(A=(7.80642e+07,'m^3/(mol*s)'), n=-0.17, Ea=(31.3748,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad_birad_trirad_quadrad;Cmethyl_Csrad] for rate rule [CH_quartet;Cmethyl_Csrad] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 6.0 family: Disproportionation""")
H298 (kcal/mol) = -64.87
S298 (cal/mol*K) = -2.27
G298 (kcal/mol) = -64.20
! Template reaction: Disproportionation ! Estimated using template [Y_rad_birad_trirad_quadrad;Cmethyl_Csrad] for rate rule [CH_quartet;Cmethyl_Csrad] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 6.0 ! family: Disproportionation CH(801)+C3H7(212)=CH2(T)(8)+C3H6(209) 7.806422e+13 -0.170 7.499
1928. CH2(T)(8) + C3H6(209) ⇔ CH3(5) + C3H5(273) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.3+4.6+5.6+6.2
Arrhenius(A=(0.0037012,'m^3/(mol*s)'), n=2.82405, Ea=(27.3842,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C/H3/Cd\H_Cd\H2;Y_rad_birad_trirad_quadrad] for rate rule [C/H3/Cd\H_Cd\H2;CH2_triplet] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 3.0 family: H_Abstraction""")
H298 (kcal/mol) = -22.57
S298 (cal/mol*K) = -2.02
G298 (kcal/mol) = -21.97
! Template reaction: H_Abstraction ! Flux pairs: CH2(T)(8), CH3(5); C3H6(209), C3H5(273); ! Estimated using template [C/H3/Cd\H_Cd\H2;Y_rad_birad_trirad_quadrad] for rate rule [C/H3/Cd\H_Cd\H2;CH2_triplet] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 3.0 ! family: H_Abstraction CH2(T)(8)+C3H6(209)=CH3(5)+C3H5(273) 3.701199e+03 2.824 6.545
1929. CH2(T)(8) + C3H6(209) ⇔ CH3(5) + C3H5(272) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -5.5+0.8+2.9+4.0
Arrhenius(A=(6.02e+10,'cm^3/(mol*s)','*|/',3), n=0.7, Ea=(116.943,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [Cd/H/NonDeC;Y_1centerbirad] for rate rule [Cd/H/NonDeC;CH2_triplet] Euclidian distance = 1.0 family: H_Abstraction""")
H298 (kcal/mol) = -1.77
S298 (cal/mol*K) = 1.54
G298 (kcal/mol) = -2.23
! Template reaction: H_Abstraction ! Flux pairs: CH2(T)(8), CH3(5); C3H6(209), C3H5(272); ! Estimated using template [Cd/H/NonDeC;Y_1centerbirad] for rate rule [Cd/H/NonDeC;CH2_triplet] ! Euclidian distance = 1.0 ! family: H_Abstraction CH2(T)(8)+C3H6(209)=CH3(5)+C3H5(272) 6.020000e+10 0.700 27.950
1931. CH2(T)(8) + C3H6(209) ⇔ C4H8(884) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.7+6.8+7.0+7.2
Arrhenius(A=(4.17e+07,'cm^3/(mol*s)'), n=1.64, Ea=(-5.8576,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [Cds-CsH_Cds-HH;Y_1centerbirad] for rate rule [Cds-CsH_Cds-HH;CH2_triplet] Euclidian distance = 1.0 family: R_Addition_MultipleBond""")
H298 (kcal/mol) = -32.72
S298 (cal/mol*K) = -30.40
G298 (kcal/mol) = -23.66
! Template reaction: R_Addition_MultipleBond ! Flux pairs: CH2(T)(8), C4H8(884); C3H6(209), C4H8(884); ! Estimated using template [Cds-CsH_Cds-HH;Y_1centerbirad] for rate rule [Cds-CsH_Cds-HH;CH2_triplet] ! Euclidian distance = 1.0 ! family: R_Addition_MultipleBond CH2(T)(8)+C3H6(209)=C4H8(884) 4.170000e+07 1.640 -1.400
1932. CH2(T)(8) + C3H6(209) ⇔ C4H8(885) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.2+7.2+7.3+7.5
Arrhenius(A=(1.06e+08,'cm^3/(mol*s)'), n=1.58, Ea=(-8.368,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [Cds-HH_Cds-Cs\H3/H;Y_1centerbirad] for rate rule [Cds-HH_Cds-Cs\H3/H;CH2_triplet] Euclidian distance = 1.0 family: R_Addition_MultipleBond""")
H298 (kcal/mol) = -33.12
S298 (cal/mol*K) = -26.60
G298 (kcal/mol) = -25.20
! Template reaction: R_Addition_MultipleBond ! Flux pairs: CH2(T)(8), C4H8(885); C3H6(209), C4H8(885); ! Estimated using template [Cds-HH_Cds-Cs\H3/H;Y_1centerbirad] for rate rule [Cds-HH_Cds-Cs\H3/H;CH2_triplet] ! Euclidian distance = 1.0 ! family: R_Addition_MultipleBond CH2(T)(8)+C3H6(209)=C4H8(885) 1.060000e+08 1.580 -2.000
1933. C6H12(886) ⇔ C3H6(209) + C3H6(209) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -43.27
S298 (cal/mol*K) = 24.60
G298 (kcal/mol) = -50.60
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C6H12(886), C3H6(209); C6H12(886), C3H6(209); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission C6H12(886)=C3H6(209)+C3H6(209) 5.000000e+12 0.000 0.000
1934. C6H12(887) ⇔ C3H6(209) + C3H6(209) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -44.48
S298 (cal/mol*K) = 25.94
G298 (kcal/mol) = -52.21
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C6H12(887), C3H6(209); C6H12(887), C3H6(209); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission C6H12(887)=C3H6(209)+C3H6(209) 5.000000e+12 0.000 0.000
1935. C6H12(888) ⇔ C3H6(209) + C3H6(209) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -45.69
S298 (cal/mol*K) = 30.04
G298 (kcal/mol) = -54.65
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C6H12(888), C3H6(209); C6H12(888), C3H6(209); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission C6H12(888)=C3H6(209)+C3H6(209) 5.000000e+12 0.000 0.000
1936. C3H5(273) + C3H7(186) ⇔ C3H6(209) + C3H6(209) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+6.8+6.8+6.8
Arrhenius(A=(5.8e+12,'cm^3/(mol*s)','*|/',3), n=0, Ea=(-0.54392,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Matched reaction 23 C3H5 + C3H7-2 <=> C3H6 + C3H6-2 in Disproportionation/training This reaction matched rate rule [C_rad/H2/Cd;C/H2/Nd_Csrad] family: Disproportionation""")
H298 (kcal/mol) = -55.11
S298 (cal/mol*K) = -3.73
G298 (kcal/mol) = -54.00
! Template reaction: Disproportionation ! Flux pairs: C3H5(273), C3H6(209); C3H7(186), C3H6(209); ! Matched reaction 23 C3H5 + C3H7-2 <=> C3H6 + C3H6-2 in Disproportionation/training ! This reaction matched rate rule [C_rad/H2/Cd;C/H2/Nd_Csrad] ! family: Disproportionation C3H5(273)+C3H7(186)=C3H6(209)+C3H6(209) 5.800000e+12 0.000 -0.130
1937. C3H5(273) + C3H7(212) ⇔ C3H6(209) + C3H6(209) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.6+7.4+7.3+7.3
Arrhenius(A=(2.748e+14,'cm^3/(mol*s)','*|/',3), n=-0.35, Ea=(-0.54392,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 7 used for C_rad/H2/Cd;Cmethyl_Csrad Exact match found for rate rule [C_rad/H2/Cd;Cmethyl_Csrad] Euclidian distance = 0 Multiplied by reaction path degeneracy 12.0 family: Disproportionation""")
H298 (kcal/mol) = -52.46
S298 (cal/mol*K) = -3.45
G298 (kcal/mol) = -51.44
! Template reaction: Disproportionation ! From training reaction 7 used for C_rad/H2/Cd;Cmethyl_Csrad ! Exact match found for rate rule [C_rad/H2/Cd;Cmethyl_Csrad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 12.0 ! family: Disproportionation C3H5(273)+C3H7(212)=C3H6(209)+C3H6(209) 2.748000e+14 -0.350 -0.130
1938. C3H5(272) + C3H7(186) ⇔ C3H6(209) + C3H6(209) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.4+6.4+6.4
Arrhenius(A=(2.42e+12,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [Cd_rad;C/H2/Nd_Csrad] for rate rule [Cd_rad/NonDeC;C/H2/Nd_Csrad] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -75.91
S298 (cal/mol*K) = -7.29
G298 (kcal/mol) = -73.74
! Template reaction: Disproportionation ! Estimated using template [Cd_rad;C/H2/Nd_Csrad] for rate rule [Cd_rad/NonDeC;C/H2/Nd_Csrad] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation C3H5(272)+C3H7(186)=C3H6(209)+C3H6(209) 2.420000e+12 0.000 0.000
1939. C3H5(272) + C3H7(212) ⇔ C3H6(209) + C3H6(209) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+6.9+6.7+6.6
Arrhenius(A=(9.12e+14,'cm^3/(mol*s)','*|/',1.5), n=-0.7, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [Cd_rad;Cmethyl_Csrad] for rate rule [Cd_rad/NonDeC;Cmethyl_Csrad] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 6.0 family: Disproportionation""")
H298 (kcal/mol) = -73.26
S298 (cal/mol*K) = -7.01
G298 (kcal/mol) = -71.18
! Template reaction: Disproportionation ! Estimated using template [Cd_rad;Cmethyl_Csrad] for rate rule [Cd_rad/NonDeC;Cmethyl_Csrad] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 6.0 ! family: Disproportionation C3H5(272)+C3H7(212)=C3H6(209)+C3H6(209) 9.120000e+14 -0.700 0.000
1942. C6H12(889) ⇔ C3H6(209) + C3H6(209) Retroene
T/[K] 500100015002000
log10(k/[mole,m,s]) -9.7+1.3+4.4+5.8
Arrhenius(A=(3.42293e+34,'s^-1'), n=-6.74695, Ea=(248.794,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.34291747530997396, var=16.416542173868212, Tref=1000.0, N=7, correlation='Root_1R!H->C_2R!H->C_N-5R!H->O',), comment="""BM rule fitted to 2 training reactions at node Root_1R!H->C_2R!H->C_N-5R!H->O Total Standard Deviation in ln(k): 8.984253428860972 Exact match found for rate rule [Root_1R!H->C_2R!H->C_N-5R!H->O] Euclidian distance = 0 Multiplied by reaction path degeneracy 6.0 family: Retroene""")
H298 (kcal/mol) = 21.51
S298 (cal/mol*K) = 37.85
G298 (kcal/mol) = 10.23
! Template reaction: Retroene ! Flux pairs: C6H12(889), C3H6(209); C6H12(889), C3H6(209); ! BM rule fitted to 2 training reactions at node Root_1R!H->C_2R!H->C_N-5R!H->O ! Total Standard Deviation in ln(k): 8.984253428860972 ! Exact match found for rate rule [Root_1R!H->C_2R!H->C_N-5R!H->O] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 6.0 ! family: Retroene C6H12(889)=C3H6(209)+C3H6(209) 3.422928e+34 -6.747 59.463
1943. C6H12(890) ⇔ C3H6(209) + C3H6(209) Retroene
T/[K] 500100015002000
log10(k/[mole,m,s]) -11.8+0.0+4.0+5.9
Arrhenius(A=(7.1e+11,'1/s'), n=0, Ea=(226,'kJ/mol'), T0=(1,'K'), Tmin=(500,'K'), Tmax=(1500,'K'), comment="""Matched reaction 6 C6H12 <=> C3H6 + C3H6 in Retroene/training This reaction matched rate rule [Root_1R!H->C_2R!H->C_N-5R!H->O_Ext-4R!H-R] family: Retroene""")
H298 (kcal/mol) = 19.27
S298 (cal/mol*K) = 35.17
G298 (kcal/mol) = 8.79
! Template reaction: Retroene ! Flux pairs: C6H12(890), C3H6(209); C6H12(890), C3H6(209); ! Matched reaction 6 C6H12 <=> C3H6 + C3H6 in Retroene/training ! This reaction matched rate rule [Root_1R!H->C_2R!H->C_N-5R!H->O_Ext-4R!H-R] ! family: Retroene C6H12(890)=C3H6(209)+C3H6(209) 7.100000e+11 0.000 54.015
1944. CH3(5) + C2H4(165) ⇔ C3H7(212) Birad_R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.0+2.8+3.6+4.1
Arrhenius(A=(3.22604e+07,'m^3/(mol*s)'), n=-0.594572, Ea=(56.8079,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;Birad] for rate rule [C_methyl;Birad] Euclidian distance = 2.0 family: Birad_R_Recombination""")
H298 (kcal/mol) = -100.57
S298 (cal/mol*K) = -36.00
G298 (kcal/mol) = -89.84
! Template reaction: Birad_R_Recombination ! Flux pairs: CH3(5), C3H7(212); C2H4(165), C3H7(212); ! Estimated using template [Y_rad;Birad] for rate rule [C_methyl;Birad] ! Euclidian distance = 2.0 ! family: Birad_R_Recombination CH3(5)+C2H4(165)=C3H7(212) 3.226042e+13 -0.595 13.577
1945. H(6) + C3H6(891) ⇔ C3H7(212) Birad_R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+7.0+7.0+7.0
Arrhenius(A=(1e+07,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [H_rad;Birad] Euclidian distance = 0 family: Birad_R_Recombination""")
H298 (kcal/mol) = -112.85
S298 (cal/mol*K) = -22.91
G298 (kcal/mol) = -106.02
! Template reaction: Birad_R_Recombination ! Flux pairs: H(6), C3H7(212); C3H6(891), C3H7(212); ! Estimated using an average for rate rule [H_rad;Birad] ! Euclidian distance = 0 ! family: Birad_R_Recombination H(6)+C3H6(891)=C3H7(212) 1.000000e+13 0.000 0.000
1946. H(6) + C3H6(210) ⇔ C3H7(212) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.7+7.7+7.7+7.8
Arrhenius(A=(1.76637e+07,'m^3/(mol*s)'), n=0.153073, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.00248871722291, var=1.13870876508, Tref=1000.0, N=5, correlation='Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_N-2CNO->O_Ext-2CN-R',), comment="""BM rule fitted to 2 training reactions at node Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_N-2CNO->O_Ext-2CN-R Total Standard Deviation in ln(k): 2.14551182899 Exact match found for rate rule [Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_N-2CNO->O_Ext-2CN-R] Euclidian distance = 0 family: R_Recombination""")
H298 (kcal/mol) = -101.10
S298 (cal/mol*K) = -32.21
G298 (kcal/mol) = -91.50
! Template reaction: R_Recombination ! Flux pairs: C3H6(210), C3H7(212); H(6), C3H7(212); ! BM rule fitted to 2 training reactions at node Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_N-2CNO->O_Ext-2CN-R ! Total Standard Deviation in ln(k): 2.14551182899 ! Exact match found for rate rule [Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_N-2CNO->O_Ext-2CN-R] ! Euclidian distance = 0 ! family: R_Recombination H(6)+C3H6(210)=C3H7(212) 1.766370e+13 0.153 0.000
1947. HO2(7) + C3H6(891) ⇔ oxygen(2) + C3H7(212) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.4+5.1+4.9+4.9
Arrhenius(A=(49497.5,'m^3/(mol*s)'), n=0, Ea=(-6.8513,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Orad_O_H;Y_rad_birad_trirad_quadrad] for rate rule [Orad_O_H;Y_1centerbirad] Euclidian distance = 1.0 family: H_Abstraction""")
H298 (kcal/mol) = -61.18
S298 (cal/mol*K) = -1.21
G298 (kcal/mol) = -60.82
! Template reaction: H_Abstraction ! Flux pairs: HO2(7), oxygen(2); C3H6(891), C3H7(212); ! Estimated using template [Orad_O_H;Y_rad_birad_trirad_quadrad] for rate rule [Orad_O_H;Y_1centerbirad] ! Euclidian distance = 1.0 ! family: H_Abstraction HO2(7)+C3H6(891)=oxygen(2)+C3H7(212) 4.949747e+10 0.000 -1.637
1948. oxygen(2) + C3H7(212) ⇔ S(819) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.9+6.9+6.9+6.9
Arrhenius(A=(7.54e+12,'cm^3/(mol*s)','+|-',1e+12), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Matched reaction 112 O2 + C3H7-2 <=> C3H7O2-2 in R_Recombination/training This reaction matched rate rule [Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-2R-R_N-4R!H->O_3R!H->O] family: R_Recombination""")
H298 (kcal/mol) = -33.02
S298 (cal/mol*K) = -37.43
G298 (kcal/mol) = -21.86
! Template reaction: R_Recombination ! Flux pairs: C3H7(212), S(819); oxygen(2), S(819); ! Matched reaction 112 O2 + C3H7-2 <=> C3H7O2-2 in R_Recombination/training ! This reaction matched rate rule [Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-2R-R_N-4R!H->O_3R!H->O] ! family: R_Recombination oxygen(2)+C3H7(212)=S(819) 7.540000e+12 0.000 0.000
1949. OH(D)(9) + CCC(169) ⇔ H2O(35) + C3H7(212) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.8+6.2+6.5+6.7
Arrhenius(A=(900000,'cm^3/(mol*s)'), n=2, Ea=(-4.74047,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Matched reaction 291 OH_p23 + C3H8 <=> H2O + C3H7 in H_Abstraction/training This reaction matched rate rule [O_pri;C_rad/H/Cs\H3/Cs\H3] family: H_Abstraction""")
H298 (kcal/mol) = -20.31
S298 (cal/mol*K) = 5.64
G298 (kcal/mol) = -21.99
! Template reaction: H_Abstraction ! Flux pairs: CCC(169), C3H7(212); OH(D)(9), H2O(35); ! Matched reaction 291 OH_p23 + C3H8 <=> H2O + C3H7 in H_Abstraction/training ! This reaction matched rate rule [O_pri;C_rad/H/Cs\H3/Cs\H3] ! family: H_Abstraction OH(D)(9)+CCC(169)=H2O(35)+C3H7(212) 9.000000e+05 2.000 -1.133
1950. CO2(114) + C3H7(212) ⇔ S(892) 1,3_Insertion_CO2
T/[K] 500100015002000
log10(k/[mole,m,s]) -36.2-14.3-6.8-3.0
Arrhenius(A=(0.232001,'m^3/(mol*s)'), n=2.49917, Ea=(405.325,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [CO2;R_H] + [CO2_Od;RR'] for rate rule [CO2_Od;R_H] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 12.0 family: 1,3_Insertion_CO2""")
H298 (kcal/mol) = 22.20
S298 (cal/mol*K) = -29.57
G298 (kcal/mol) = 31.01
! Template reaction: 1,3_Insertion_CO2 ! Flux pairs: C3H7(212), S(892); CO2(114), S(892); ! Estimated using average of templates [CO2;R_H] + [CO2_Od;RR'] for rate rule [CO2_Od;R_H] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 12.0 ! family: 1,3_Insertion_CO2 CO2(114)+C3H7(212)=S(892) 2.320008e+05 2.499 96.875
1951. CO2(114) + C3H7(212) ⇔ S(893) 1,3_Insertion_CO2
T/[K] 500100015002000
log10(k/[mole,m,s]) -26.3-9.2-3.3-0.3
Arrhenius(A=(61.4433,'m^3/(mol*s)'), n=1.86833, Ea=(316.938,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [CO2_Cdd;R_H] Euclidian distance = 0 Multiplied by reaction path degeneracy 12.0 family: 1,3_Insertion_CO2""")
H298 (kcal/mol) = 7.76
S298 (cal/mol*K) = -29.15
G298 (kcal/mol) = 16.45
! Template reaction: 1,3_Insertion_CO2 ! Flux pairs: C3H7(212), S(893); CO2(114), S(893); ! Estimated using an average for rate rule [CO2_Cdd;R_H] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 12.0 ! family: 1,3_Insertion_CO2 CO2(114)+C3H7(212)=S(893) 6.144334e+07 1.868 75.750
1952. CHO2(133) + C3H6(891) ⇔ CO2(114) + C3H7(212) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+6.9+7.0+7.1
Arrhenius(A=(163881,'m^3/(mol*s)'), n=0.5625, Ea=(-0.56484,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_1centerbirad;O_Rrad] for rate rule [Y_1centerbirad;O_COrad] Euclidian distance = 1.0 family: Disproportionation""")
H298 (kcal/mol) = -113.34
S298 (cal/mol*K) = -4.79
G298 (kcal/mol) = -111.91
! Template reaction: Disproportionation ! Flux pairs: C3H6(891), C3H7(212); CHO2(133), CO2(114); ! Estimated using template [Y_1centerbirad;O_Rrad] for rate rule [Y_1centerbirad;O_COrad] ! Euclidian distance = 1.0 ! family: Disproportionation CHO2(133)+C3H6(891)=CO2(114)+C3H7(212) 1.638813e+11 0.562 -0.135
1953. CHO2(133) + C3H6(210) ⇔ CO2(114) + C3H7(212) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.7+7.0+7.1+7.2
Arrhenius(A=(21579.2,'m^3/(mol*s)'), n=0.872005, Ea=(-0.430616,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;O_Rrad] for rate rule [Y_rad;O_COrad] Euclidian distance = 1.0 family: Disproportionation""")
H298 (kcal/mol) = -101.59
S298 (cal/mol*K) = -14.09
G298 (kcal/mol) = -97.39
! Template reaction: Disproportionation ! Estimated using template [Y_rad;O_Rrad] for rate rule [Y_rad;O_COrad] ! Euclidian distance = 1.0 ! family: Disproportionation CHO2(133)+C3H6(210)=CO2(114)+C3H7(212) 2.157921e+10 0.872 -0.103
1954. CHO2(70) + C3H6(891) ⇔ CO2(114) + C3H7(212) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+6.9+7.0+7.1
Arrhenius(A=(69256.1,'m^3/(mol*s)'), n=0.677083, Ea=(-0.978591,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_1centerbirad;XH_s_Rrad] for rate rule [Y_1centerbirad;COpri_Orad] Euclidian distance = 2.0 family: Disproportionation""")
H298 (kcal/mol) = -116.59
S298 (cal/mol*K) = -3.42
G298 (kcal/mol) = -115.57
! Template reaction: Disproportionation ! Estimated using template [Y_1centerbirad;XH_s_Rrad] for rate rule [Y_1centerbirad;COpri_Orad] ! Euclidian distance = 2.0 ! family: Disproportionation CHO2(70)+C3H6(891)=CO2(114)+C3H7(212) 6.925605e+10 0.677 -0.234
1955. CHO2(70) + C3H6(210) ⇔ CO2(114) + C3H7(212) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.2+6.4+6.6+6.7
Arrhenius(A=(66100.3,'m^3/(mol*s)'), n=0.573402, Ea=(1.80715,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;XH_s_Rrad] for rate rule [Y_rad;COpri_Orad] Euclidian distance = 2.0 family: Disproportionation""")
H298 (kcal/mol) = -104.84
S298 (cal/mol*K) = -12.72
G298 (kcal/mol) = -101.05
! Template reaction: Disproportionation ! Estimated using template [Y_rad;XH_s_Rrad] for rate rule [Y_rad;COpri_Orad] ! Euclidian distance = 2.0 ! family: Disproportionation CHO2(70)+C3H6(210)=CO2(114)+C3H7(212) 6.610032e+10 0.573 0.432
1956. CO2(114) + C3H7(212) ⇔ S(894) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -4.0+1.0+2.8+3.8
Arrhenius(A=(0.00286747,'m^3/(mol*s)'), n=2.56694, Ea=(80.495,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R_R;CsJ-CsCsH] for rate rule [Od_Cdd-O2d;CsJ-CsCsH] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond Ea raised from 77.3 to 80.5 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 18.47
S298 (cal/mol*K) = -34.68
G298 (kcal/mol) = 28.81
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C3H7(212), S(894); CO2(114), S(894); ! Estimated using template [R_R;CsJ-CsCsH] for rate rule [Od_Cdd-O2d;CsJ-CsCsH] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 2.0 ! family: R_Addition_MultipleBond ! Ea raised from 77.3 to 80.5 kJ/mol to match endothermicity of reaction. CO2(114)+C3H7(212)=S(894) 2.867469e+03 2.567 19.239
1957. CO2(114) + C3H7(212) ⇔ S(895) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.5+3.0+4.3+5.0
Arrhenius(A=(8.04,'m^3/(mol*s)'), n=1.68, Ea=(56.442,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cdd_Od;CsJ] for rate rule [CO2;CsJ-CsCsH] Euclidian distance = 1.4142135623730951 family: R_Addition_MultipleBond Ea raised from 54.2 to 56.4 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 12.55
S298 (cal/mol*K) = -35.08
G298 (kcal/mol) = 23.01
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C3H7(212), S(895); CO2(114), S(895); ! Estimated using template [Cdd_Od;CsJ] for rate rule [CO2;CsJ-CsCsH] ! Euclidian distance = 1.4142135623730951 ! family: R_Addition_MultipleBond ! Ea raised from 54.2 to 56.4 kJ/mol to match endothermicity of reaction. CO2(114)+C3H7(212)=S(895) 8.040000e+06 1.680 13.490
1958. S(147) ⇔ S(491) Birad_recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.5+10.9+11.0+11.0
Arrhenius(A=(1.62e+12,'s^-1'), n=-0.305, Ea=(8.28432,'kJ/mol'), T0=(1,'K'), Tmin=(600,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [R4_SSS;C_rad_out_2H;Ypri_rad_out] Euclidian distance = 0 family: Birad_recombination""")
H298 (kcal/mol) = -64.09
S298 (cal/mol*K) = -8.26
G298 (kcal/mol) = -61.62
! Template reaction: Birad_recombination ! Flux pairs: S(147), S(491); ! Estimated using an average for rate rule [R4_SSS;C_rad_out_2H;Ypri_rad_out] ! Euclidian distance = 0 ! family: Birad_recombination S(147)=S(491) 1.620000e+12 -0.305 1.980
1959. S(406) ⇔ S(491) Birad_recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.5+10.9+11.0+11.0
Arrhenius(A=(1.62e+12,'s^-1'), n=-0.305, Ea=(8.28432,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R4_SSS;Y_rad_out;Ypri_rad_out] for rate rule [R4_SSS;O_rad;Ypri_rad_out] Euclidian distance = 1.0 family: Birad_recombination""")
H298 (kcal/mol) = -77.28
S298 (cal/mol*K) = -14.62
G298 (kcal/mol) = -72.92
! Template reaction: Birad_recombination ! Flux pairs: S(406), S(491); ! Estimated using template [R4_SSS;Y_rad_out;Ypri_rad_out] for rate rule [R4_SSS;O_rad;Ypri_rad_out] ! Euclidian distance = 1.0 ! family: Birad_recombination S(406)=S(491) 1.620000e+12 -0.305 1.980
1961. S(896) ⇔ S(491) Intra_Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.9+10.2+10.7+10.9
Arrhenius(A=(2.24409e+10,'s^-1'), n=0.34095, Ea=(22.3009,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Rn;Y_rad_NDe;XH_Rrad] + [R2radExo;Y_rad;XH_Rrad] for rate rule [R2radExo;Y_rad_NDe;XH_Rrad] Euclidian distance = 1.0 family: Intra_Disproportionation""")
H298 (kcal/mol) = -111.11
S298 (cal/mol*K) = -8.10
G298 (kcal/mol) = -108.69
! Template reaction: Intra_Disproportionation ! Flux pairs: S(896), S(491); ! Estimated using average of templates [Rn;Y_rad_NDe;XH_Rrad] + [R2radExo;Y_rad;XH_Rrad] for rate rule [R2radExo;Y_rad_NDe;XH_Rrad] ! Euclidian distance = 1.0 ! family: Intra_Disproportionation S(896)=S(491) 2.244090e+10 0.341 5.330
1962. S(897) ⇔ S(491) Intra_Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+8.4+8.9+9.1
Arrhenius(A=(2.1261e+09,'s^-1'), n=0.137, Ea=(24.9733,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R5;Y_rad;XH_Rrad] for rate rule [R5radEndo;Y_rad;XH_Rrad] Euclidian distance = 1.0 family: Intra_Disproportionation""")
H298 (kcal/mol) = -106.35
S298 (cal/mol*K) = -9.80
G298 (kcal/mol) = -103.43
! Template reaction: Intra_Disproportionation ! Flux pairs: S(897), S(491); ! Estimated using template [R5;Y_rad;XH_Rrad] for rate rule [R5radEndo;Y_rad;XH_Rrad] ! Euclidian distance = 1.0 ! family: Intra_Disproportionation S(897)=S(491) 2.126104e+09 0.137 5.969
1963. H(6) + C2HO3(898) ⇔ S(491) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.6+7.6+7.6+7.6
Arrhenius(A=(2.43996e+07,'m^3/(mol*s)'), n=0.0713965, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.10688619938, var=4.94781535513, Tref=1000.0, N=11, correlation='Root_1R->H_N-2R->S_N-2CHNO->H_2CNO-inRing',), comment="""BM rule fitted to 2 training reactions at node Root_1R->H_N-2R->S_N-2CHNO->H_2CNO-inRing Total Standard Deviation in ln(k): 4.72782790609 Exact match found for rate rule [Root_1R->H_N-2R->S_N-2CHNO->H_2CNO-inRing] Euclidian distance = 0 family: R_Recombination""")
H298 (kcal/mol) = -85.23
S298 (cal/mol*K) = -27.47
G298 (kcal/mol) = -77.04
! Template reaction: R_Recombination ! Flux pairs: C2HO3(898), S(491); H(6), S(491); ! BM rule fitted to 2 training reactions at node Root_1R->H_N-2R->S_N-2CHNO->H_2CNO-inRing ! Total Standard Deviation in ln(k): 4.72782790609 ! Exact match found for rate rule [Root_1R->H_N-2R->S_N-2CHNO->H_2CNO-inRing] ! Euclidian distance = 0 ! family: R_Recombination H(6)+C2HO3(898)=S(491) 2.439960e+13 0.071 0.000
1964. S(496) ⇔ S(491) ketoenol
T/[K] 500100015002000
log10(k/[mole,m,s]) -21.5-4.3+1.7+4.7
Arrhenius(A=(14080,'s^-1'), n=2.66, Ea=(313.8,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [R_ROR;R1_doublebond_CH2;R2_doublebond;R_O_R] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: ketoenol""")
H298 (kcal/mol) = -115.14
S298 (cal/mol*K) = -6.21
G298 (kcal/mol) = -113.29
! Template reaction: ketoenol ! Flux pairs: S(496), S(491); ! Estimated using an average for rate rule [R_ROR;R1_doublebond_CH2;R2_doublebond;R_O_R] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: ketoenol S(496)=S(491) 1.408000e+04 2.660 75.000
1965. S(899) ⇔ S(491) ketoenol
T/[K] 500100015002000
log10(k/[mole,m,s]) -3.6+4.5+7.5+9.0
Arrhenius(A=(1290.48,'s^-1'), n=2.90375, Ea=(139.674,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R_ROR;R1_doublebond;R2_doublebond;R_O_H] for rate rule [R_ROR;R1_doublebond_CHR;R2_doublebond;R_O_H] Euclidian distance = 1.0 family: ketoenol""")
H298 (kcal/mol) = -60.74
S298 (cal/mol*K) = -3.62
G298 (kcal/mol) = -59.66
! Template reaction: ketoenol ! Flux pairs: S(899), S(491); ! Estimated using template [R_ROR;R1_doublebond;R2_doublebond;R_O_H] for rate rule [R_ROR;R1_doublebond_CHR;R2_doublebond;R_O_H] ! Euclidian distance = 1.0 ! family: ketoenol S(899)=S(491) 1.290484e+03 2.904 33.383
1966. CH3(5) + S(900) ⇔ methane(1) + S(491) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.6+6.5+6.4+6.4
Arrhenius(A=(1.69258e+07,'m^3/(mol*s)'), n=-0.25, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cs_rad;O_Csrad] for rate rule [C_methyl;O_Csrad] Euclidian distance = 1.0 family: Disproportionation""")
H298 (kcal/mol) = -114.26
S298 (cal/mol*K) = -10.94
G298 (kcal/mol) = -111.00
! Template reaction: Disproportionation ! Flux pairs: CH3(5), methane(1); S(900), S(491); ! Estimated using template [Cs_rad;O_Csrad] for rate rule [C_methyl;O_Csrad] ! Euclidian distance = 1.0 ! family: Disproportionation CH3(5)+S(900)=methane(1)+S(491) 1.692576e+13 -0.250 0.000
1967. CH3(5) + S(901) ⇔ methane(1) + S(491) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.1+6.0+5.9+5.8
Arrhenius(A=(1.14422e+07,'m^3/(mol*s)'), n=-0.366667, Ea=(-0.0604356,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cs_rad;C/H/NdNd_Rrad] for rate rule [C_methyl;C/H/NdNd_Orad] Euclidian distance = 1.4142135623730951 family: Disproportionation""")
H298 (kcal/mol) = -119.02
S298 (cal/mol*K) = -9.23
G298 (kcal/mol) = -116.26
! Template reaction: Disproportionation ! Estimated using template [Cs_rad;C/H/NdNd_Rrad] for rate rule [C_methyl;C/H/NdNd_Orad] ! Euclidian distance = 1.4142135623730951 ! family: Disproportionation CH3(5)+S(901)=methane(1)+S(491) 1.144223e+13 -0.367 -0.014
1968. S(902) ⇔ oxygen(2) + S(491) Cyclic_Ether_Formation
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.8+7.2+8.6+9.3
Arrhenius(A=(3.11355e+11,'s^-1'), n=0, Ea=(82.8981,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [R3OO;Y_rad_intra;OO_intra] Euclidian distance = 0 family: Cyclic_Ether_Formation""")
H298 (kcal/mol) = -94.98
S298 (cal/mol*K) = 15.60
G298 (kcal/mol) = -99.63
! Template reaction: Cyclic_Ether_Formation ! Flux pairs: S(902), oxygen(2); S(902), S(491); ! Estimated using an average for rate rule [R3OO;Y_rad_intra;OO_intra] ! Euclidian distance = 0 ! family: Cyclic_Ether_Formation S(902)=oxygen(2)+S(491) 3.113546e+11 0.000 19.813
1969. S(503) ⇔ oxygen(2) + S(491) Cyclic_Ether_Formation
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.0+7.3+8.8+9.5
Arrhenius(A=(4.47e+11,'s^-1'), n=0, Ea=(82.8981,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [R3OO;C_pri_rad_intra;OO_intra] Euclidian distance = 0 family: Cyclic_Ether_Formation""")
H298 (kcal/mol) = -61.85
S298 (cal/mol*K) = 16.21
G298 (kcal/mol) = -66.68
! Template reaction: Cyclic_Ether_Formation ! Flux pairs: S(503), oxygen(2); S(503), S(491); ! Estimated using an average for rate rule [R3OO;C_pri_rad_intra;OO_intra] ! Euclidian distance = 0 ! family: Cyclic_Ether_Formation S(503)=oxygen(2)+S(491) 4.470000e+11 0.000 19.813
1970. S(903) ⇔ oxygen(2) + S(491) Cyclic_Ether_Formation
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.1+7.5+8.9+9.6
Arrhenius(A=(6.22709e+11,'s^-1'), n=0, Ea=(82.8981,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [R3OO;Y_rad_intra;OO_intra] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Cyclic_Ether_Formation""")
H298 (kcal/mol) = -39.94
S298 (cal/mol*K) = 21.00
G298 (kcal/mol) = -46.20
! Template reaction: Cyclic_Ether_Formation ! Flux pairs: S(903), oxygen(2); S(903), S(491); ! Estimated using an average for rate rule [R3OO;Y_rad_intra;OO_intra] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Cyclic_Ether_Formation S(903)=oxygen(2)+S(491) 6.227091e+11 0.000 19.813
1971. S(904) ⇔ oxygen(2) + S(491) Cyclic_Ether_Formation
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.8+7.2+8.6+9.3
Arrhenius(A=(3.11355e+11,'s^-1'), n=0, Ea=(82.8981,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R3OO_SS;Y_rad_intra;OO_intra] for rate rule [R3OO_SSCO;Y_rad_intra;OO_intra] Euclidian distance = 1.0 family: Cyclic_Ether_Formation""")
H298 (kcal/mol) = -26.44
S298 (cal/mol*K) = 19.34
G298 (kcal/mol) = -32.21
! Template reaction: Cyclic_Ether_Formation ! Flux pairs: S(904), oxygen(2); S(904), S(491); ! Estimated using template [R3OO_SS;Y_rad_intra;OO_intra] for rate rule [R3OO_SSCO;Y_rad_intra;OO_intra] ! Euclidian distance = 1.0 ! family: Cyclic_Ether_Formation S(904)=oxygen(2)+S(491) 3.113546e+11 0.000 19.813
1972. HO2(7) + C2HO3(898) ⇔ oxygen(2) + S(491) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -5.0+0.6+2.9+4.1
Arrhenius(A=(5.25701e-09,'m^3/(mol*s)'), n=4.4062, Ea=(82.2659,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [X_H;C_rad/H/OneDe] for rate rule [Orad_O_H;C_rad/H/OneDeO] Euclidian distance = 2.23606797749979 family: H_Abstraction""")
H298 (kcal/mol) = -33.55
S298 (cal/mol*K) = -5.76
G298 (kcal/mol) = -31.84
! Template reaction: H_Abstraction ! Flux pairs: HO2(7), oxygen(2); C2HO3(898), S(491); ! Estimated using template [X_H;C_rad/H/OneDe] for rate rule [Orad_O_H;C_rad/H/OneDeO] ! Euclidian distance = 2.23606797749979 ! family: H_Abstraction HO2(7)+C2HO3(898)=oxygen(2)+S(491) 5.257006e-03 4.406 19.662
1973. oxygen(2) + S(491) ⇔ S(905) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -47.5-19.4-9.8-4.9
Arrhenius(A=(0.0646,'m^3/(mol*s)'), n=2.98, Ea=(520.484,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Od_CO-NdNd;YJ] for rate rule [Od_CO-NdNd;O2b] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond Ea raised from 520.0 to 520.5 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 124.28
S298 (cal/mol*K) = -23.95
G298 (kcal/mol) = 131.42
! Template reaction: R_Addition_MultipleBond ! Flux pairs: oxygen(2), S(905); S(491), S(905); ! Estimated using template [Od_CO-NdNd;YJ] for rate rule [Od_CO-NdNd;O2b] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: R_Addition_MultipleBond ! Ea raised from 520.0 to 520.5 kJ/mol to match endothermicity of reaction. oxygen(2)+S(491)=S(905) 6.460000e+04 2.980 124.399
1974. oxygen(2) + S(491) ⇔ S(906) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -31.6-13.6-7.3-4.1
Arrhenius(A=(8.49e-08,'m^3/(mol*s)'), n=3.486, Ea=(325.124,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [CO-NdNd_O;OJ] for rate rule [CO-NdNd_O;O2b] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond""")
H298 (kcal/mol) = 77.71
S298 (cal/mol*K) = -26.59
G298 (kcal/mol) = 85.63
! Template reaction: R_Addition_MultipleBond ! Flux pairs: oxygen(2), S(906); S(491), S(906); ! Estimated using template [CO-NdNd_O;OJ] for rate rule [CO-NdNd_O;O2b] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: R_Addition_MultipleBond oxygen(2)+S(491)=S(906) 8.490000e-02 3.486 77.707
1975. CH2(T)(8) + S(900) ⇔ CH3(5) + S(491) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.1+6.1+6.1+6.1
Arrhenius(A=(1.21e+12,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 55 used for CH2_triplet;O_Csrad Exact match found for rate rule [CH2_triplet;O_Csrad] Euclidian distance = 0 family: Disproportionation""")
H298 (kcal/mol) = -120.22
S298 (cal/mol*K) = -9.30
G298 (kcal/mol) = -117.45
! Template reaction: Disproportionation ! Flux pairs: CH2(T)(8), CH3(5); S(900), S(491); ! From training reaction 55 used for CH2_triplet;O_Csrad ! Exact match found for rate rule [CH2_triplet;O_Csrad] ! Euclidian distance = 0 ! family: Disproportionation CH2(T)(8)+S(900)=CH3(5)+S(491) 1.210000e+12 0.000 0.000
1976. CH2(T)(8) + S(901) ⇔ CH3(5) + S(491) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.1+5.1+5.1+5.1
Arrhenius(A=(216448,'m^3/(mol*s)'), n=-0.0860317, Ea=(-0.112459,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad_birad_trirad_quadrad;C/H/NdNd_Rrad] for rate rule [CH2_triplet;C/H/NdNd_Orad] Euclidian distance = 2.23606797749979 family: Disproportionation""")
H298 (kcal/mol) = -124.97
S298 (cal/mol*K) = -7.60
G298 (kcal/mol) = -122.71
! Template reaction: Disproportionation ! Estimated using template [Y_rad_birad_trirad_quadrad;C/H/NdNd_Rrad] for rate rule [CH2_triplet;C/H/NdNd_Orad] ! Euclidian distance = 2.23606797749979 ! family: Disproportionation CH2(T)(8)+S(901)=CH3(5)+S(491) 2.164477e+11 -0.086 -0.027
1977. CH3(5) + S(491) ⇔ methane(1) + C2HO3(898) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.9+4.1+5.1+5.8
Arrhenius(A=(9.08411e-08,'m^3/(mol*s)'), n=4.028, Ea=(18.0691,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C/H2/OneDe;C_methyl] for rate rule [C/H2/OneDeO;C_methyl] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: H_Abstraction""")
H298 (kcal/mol) = -19.58
S298 (cal/mol*K) = -1.85
G298 (kcal/mol) = -19.03
! Template reaction: H_Abstraction ! Flux pairs: CH3(5), methane(1); S(491), C2HO3(898); ! Estimated using template [C/H2/OneDe;C_methyl] for rate rule [C/H2/OneDeO;C_methyl] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: H_Abstraction CH3(5)+S(491)=methane(1)+C2HO3(898) 9.084114e-02 4.028 4.319
1978. CH3(5) + S(491) ⇔ S(907) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -8.7-0.6+2.3+3.8
Arrhenius(A=(0.0184679,'m^3/(mol*s)'), n=2.76604, Ea=(137.734,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [R_R;CsJ-HHH] + [Od_CO-NdNd;YJ] for rate rule [Od_CO-NdNd;CsJ-HHH] Euclidian distance = 3.0 family: R_Addition_MultipleBond Ea raised from 135.2 to 137.7 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 32.32
S298 (cal/mol*K) = -29.86
G298 (kcal/mol) = 41.22
! Template reaction: R_Addition_MultipleBond ! Flux pairs: CH3(5), S(907); S(491), S(907); ! Estimated using average of templates [R_R;CsJ-HHH] + [Od_CO-NdNd;YJ] for rate rule [Od_CO-NdNd;CsJ-HHH] ! Euclidian distance = 3.0 ! family: R_Addition_MultipleBond ! Ea raised from 135.2 to 137.7 kJ/mol to match endothermicity of reaction. CH3(5)+S(491)=S(907) 1.846789e+04 2.766 32.919
1979. CH3(5) + S(491) ⇔ S(908) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -5.5-0.5+1.2+2.0
Arrhenius(A=(3.16e+10,'cm^3/(mol*s)'), n=0, Ea=(95.3732,'kJ/mol'), T0=(1,'K'), Tmin=(413,'K'), Tmax=(563,'K'), comment="""Estimated using an average for rate rule [CO-NdNd_O;CsJ-HHH] Euclidian distance = 0 family: R_Addition_MultipleBond Ea raised from 92.6 to 95.4 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 22.13
S298 (cal/mol*K) = -36.87
G298 (kcal/mol) = 33.12
! Template reaction: R_Addition_MultipleBond ! Flux pairs: CH3(5), S(908); S(491), S(908); ! Estimated using an average for rate rule [CO-NdNd_O;CsJ-HHH] ! Euclidian distance = 0 ! family: R_Addition_MultipleBond ! Ea raised from 92.6 to 95.4 kJ/mol to match endothermicity of reaction. CH3(5)+S(491)=S(908) 3.160000e+10 0.000 22.795
1980. S(909) ⇔ HO2(7) + S(491) Cyclic_Ether_Formation
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.1+6.8+8.4+9.1
Arrhenius(A=(3.11355e+11,'s^-1'), n=0, Ea=(89.9403,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [R3OO;Y_rad_intra;OOR] Euclidian distance = 0 family: Cyclic_Ether_Formation""")
H298 (kcal/mol) = -58.46
S298 (cal/mol*K) = 21.54
G298 (kcal/mol) = -64.87
! Template reaction: Cyclic_Ether_Formation ! Flux pairs: S(909), HO2(7); S(909), S(491); ! Estimated using an average for rate rule [R3OO;Y_rad_intra;OOR] ! Euclidian distance = 0 ! family: Cyclic_Ether_Formation S(909)=HO2(7)+S(491) 3.113546e+11 0.000 21.496
1981. S(910) ⇔ HO2(7) + S(491) Cyclic_Ether_Formation
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.3+7.0+8.5+9.3
Arrhenius(A=(4.47e+11,'s^-1','*|/',1.74), n=0, Ea=(89.9403,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using an average for rate rule [R3OO;C_pri_rad_intra;OOR] Euclidian distance = 0 family: Cyclic_Ether_Formation""")
H298 (kcal/mol) = -25.32
S298 (cal/mol*K) = 22.15
G298 (kcal/mol) = -31.92
! Template reaction: Cyclic_Ether_Formation ! Flux pairs: S(910), HO2(7); S(910), S(491); ! Estimated using an average for rate rule [R3OO;C_pri_rad_intra;OOR] ! Euclidian distance = 0 ! family: Cyclic_Ether_Formation S(910)=HO2(7)+S(491) 4.470000e+11 0.000 21.496
1982. S(911) ⇔ HO2(7) + S(491) Cyclic_Ether_Formation
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.4+7.1+8.7+9.4
Arrhenius(A=(6.22709e+11,'s^-1'), n=0, Ea=(89.9403,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [R3OO;Y_rad_intra;OOR] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Cyclic_Ether_Formation""")
H298 (kcal/mol) = -3.41
S298 (cal/mol*K) = 26.94
G298 (kcal/mol) = -11.44
! Template reaction: Cyclic_Ether_Formation ! Flux pairs: S(911), HO2(7); S(911), S(491); ! Estimated using an average for rate rule [R3OO;Y_rad_intra;OOR] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Cyclic_Ether_Formation S(911)=HO2(7)+S(491) 6.227091e+11 0.000 21.496
1983. S(912) ⇔ HO2(7) + S(491) Cyclic_Ether_Formation
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.1+6.8+8.4+9.1
Arrhenius(A=(3.11355e+11,'s^-1'), n=0, Ea=(89.9403,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R3OO_SS;Y_rad_intra;OOR] for rate rule [R3OO_SSCO;Y_rad_intra;OOR] Euclidian distance = 1.0 family: Cyclic_Ether_Formation""")
H298 (kcal/mol) = 10.08
S298 (cal/mol*K) = 25.28
G298 (kcal/mol) = 2.55
! Template reaction: Cyclic_Ether_Formation ! Flux pairs: S(912), HO2(7); S(912), S(491); ! Estimated using template [R3OO_SS;Y_rad_intra;OOR] for rate rule [R3OO_SSCO;Y_rad_intra;OOR] ! Euclidian distance = 1.0 ! family: Cyclic_Ether_Formation S(912)=HO2(7)+S(491) 3.113546e+11 0.000 21.496
1984. oxygen(2) + S(900) ⇔ HO2(7) + S(491) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+7.1+7.1+7.1
Arrhenius(A=(1.14418e+13,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), comment="""From training reaction 53 used for O2b;O_Csrad Exact match found for rate rule [O2b;O_Csrad] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -61.12
S298 (cal/mol*K) = -3.32
G298 (kcal/mol) = -60.13
! Template reaction: Disproportionation ! Flux pairs: oxygen(2), HO2(7); S(900), S(491); ! From training reaction 53 used for O2b;O_Csrad ! Exact match found for rate rule [O2b;O_Csrad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation oxygen(2)+S(900)=HO2(7)+S(491) 1.144180e+13 0.000 0.000
1985. oxygen(2) + S(901) ⇔ HO2(7) + S(491) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.4+4.4+4.4+4.4
Arrhenius(A=(2.4088e+10,'cm^3/(mol*s)','*|/',5), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(600,'K'), Tmax=(1000,'K'), comment="""Estimated using template [O2b;C/H/NdNd_Rrad] for rate rule [O2b;C/H/NdNd_Orad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -65.88
S298 (cal/mol*K) = -1.62
G298 (kcal/mol) = -65.40
! Template reaction: Disproportionation ! Estimated using template [O2b;C/H/NdNd_Rrad] for rate rule [O2b;C/H/NdNd_Orad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation oxygen(2)+S(901)=HO2(7)+S(491) 2.408800e+10 0.000 0.000
1986. S(913) ⇔ HO2(7) + S(491) HO2_Elimination_from_PeroxyRadical
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.1+6.4+8.5+9.6
Arrhenius(A=(6.38e+12,'s^-1','*|/',5), n=0, Ea=(123.219,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(600,'K'), comment="""From training reaction 14 used for R2OO_O Exact match found for rate rule [R2OO_O] Euclidian distance = 0 family: HO2_Elimination_from_PeroxyRadical""")
H298 (kcal/mol) = -23.53
S298 (cal/mol*K) = 33.21
G298 (kcal/mol) = -33.42
! Template reaction: HO2_Elimination_from_PeroxyRadical ! Flux pairs: S(913), HO2(7); S(913), S(491); ! From training reaction 14 used for R2OO_O ! Exact match found for rate rule [R2OO_O] ! Euclidian distance = 0 ! family: HO2_Elimination_from_PeroxyRadical S(913)=HO2(7)+S(491) 6.380000e+12 0.000 29.450
1987. HO2(7) + S(491) ⇔ OO(11) + C2HO3(898) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.3+3.3+4.5+5.3
Arrhenius(A=(1.81039e-06,'m^3/(mol*s)'), n=3.61725, Ea=(35.5305,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C/H2/OneDe;O_rad/NonDeO] for rate rule [C/H2/OneDeO;O_rad/NonDeO] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: H_Abstraction""")
H298 (kcal/mol) = 0.10
S298 (cal/mol*K) = 0.97
G298 (kcal/mol) = -0.19
! Template reaction: H_Abstraction ! Flux pairs: HO2(7), OO(11); S(491), C2HO3(898); ! Estimated using template [C/H2/OneDe;O_rad/NonDeO] for rate rule [C/H2/OneDeO;O_rad/NonDeO] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: H_Abstraction HO2(7)+S(491)=OO(11)+C2HO3(898) 1.810388e+00 3.617 8.492
1988. HO2(7) + S(491) ⇔ S(914) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -34.8-14.7-7.7-4.2
Arrhenius(A=(3.59907e-05,'m^3/(mol*s)'), n=2.99445, Ea=(368.048,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R_R;OJ-O2s] for rate rule [Od_CO-NdNd;OJ-O2s] Euclidian distance = 3.0 family: R_Addition_MultipleBond Ea raised from 367.2 to 368.0 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 87.76
S298 (cal/mol*K) = -29.88
G298 (kcal/mol) = 96.66
! Template reaction: R_Addition_MultipleBond ! Flux pairs: HO2(7), S(914); S(491), S(914); ! Estimated using template [R_R;OJ-O2s] for rate rule [Od_CO-NdNd;OJ-O2s] ! Euclidian distance = 3.0 ! family: R_Addition_MultipleBond ! Ea raised from 367.2 to 368.0 kJ/mol to match endothermicity of reaction. HO2(7)+S(491)=S(914) 3.599070e+01 2.994 87.966
1989. HO2(7) + S(491) ⇔ S(915) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -16.0-5.9-2.3-0.4
Arrhenius(A=(0.04245,'cm^3/(mol*s)'), n=3.486, Ea=(172.304,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1600,'K'), comment="""Estimated using an average for rate rule [CO-NdNd_O;OJ-O2s] Euclidian distance = 0 family: R_Addition_MultipleBond""")
H298 (kcal/mol) = 41.18
S298 (cal/mol*K) = -32.52
G298 (kcal/mol) = 50.87
! Template reaction: R_Addition_MultipleBond ! Flux pairs: HO2(7), S(915); S(491), S(915); ! Estimated using an average for rate rule [CO-NdNd_O;OJ-O2s] ! Euclidian distance = 0 ! family: R_Addition_MultipleBond HO2(7)+S(491)=S(915) 4.245000e-02 3.486 41.182
1990. S(916) ⇔ CH2O(25) + S(491) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -99.25
S298 (cal/mol*K) = 31.17
G298 (kcal/mol) = -108.54
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(916), S(491); S(916), CH2O(25); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(916)=CH2O(25)+S(491) 5.000000e+12 0.000 0.000
1991. S(917) ⇔ CH2O(25) + S(491) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -101.92
S298 (cal/mol*K) = 29.57
G298 (kcal/mol) = -110.73
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(917), S(491); S(917), CH2O(25); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(917)=CH2O(25)+S(491) 5.000000e+12 0.000 0.000
1992. S(918) ⇔ CH2O(25) + S(491) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -100.34
S298 (cal/mol*K) = 27.44
G298 (kcal/mol) = -108.51
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(918), S(491); S(918), CH2O(25); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(918)=CH2O(25)+S(491) 5.000000e+12 0.000 0.000
1993. S(919) ⇔ CH2O(25) + S(491) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -152.17
S298 (cal/mol*K) = 28.75
G298 (kcal/mol) = -160.74
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(919), S(491); S(919), CH2O(25); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(919)=CH2O(25)+S(491) 5.000000e+12 0.000 0.000
1994. CH2O(25) + S(491) ⇔ S(920) 2+2_cycloaddition_CO
T/[K] 500100015002000
log10(k/[mole,m,s]) -35.8-15.6-8.6-4.9
Arrhenius(A=(2.319e-07,'m^3/(mol*s)'), n=3.416, Ea=(367.192,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [CO;mb_CO] for rate rule [CO_2H;mb_CO_Nd2] Euclidian distance = 1.4142135623730951 family: 2+2_cycloaddition_CO Ea raised from 364.8 to 367.2 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 87.19
S298 (cal/mol*K) = -47.95
G298 (kcal/mol) = 101.48
! Template reaction: 2+2_cycloaddition_CO ! Flux pairs: S(491), S(920); CH2O(25), S(920); ! Estimated using template [CO;mb_CO] for rate rule [CO_2H;mb_CO_Nd2] ! Euclidian distance = 1.4142135623730951 ! family: 2+2_cycloaddition_CO ! Ea raised from 364.8 to 367.2 kJ/mol to match endothermicity of reaction. CH2O(25)+S(491)=S(920) 2.319000e-01 3.416 87.761
1995. CH2O(25) + S(491) ⇔ S(921) 2+2_cycloaddition_CO
T/[K] 500100015002000
log10(k/[mole,m,s]) -31.1-13.2-7.0-3.8
Arrhenius(A=(2.319e-07,'m^3/(mol*s)'), n=3.416, Ea=(322.616,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [CO;doublebond] for rate rule [CO_2H;mb_OC_Nd2] Euclidian distance = 2.23606797749979 family: 2+2_cycloaddition_CO""")
H298 (kcal/mol) = 40.47
S298 (cal/mol*K) = -45.72
G298 (kcal/mol) = 54.09
! Template reaction: 2+2_cycloaddition_CO ! Flux pairs: S(491), S(921); CH2O(25), S(921); ! Estimated using template [CO;doublebond] for rate rule [CO_2H;mb_OC_Nd2] ! Euclidian distance = 2.23606797749979 ! family: 2+2_cycloaddition_CO CH2O(25)+S(491)=S(921) 2.319000e-01 3.416 77.107
1996. CHO(34) + S(900) ⇔ CH2O(25) + S(491) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.3+8.3+8.3+8.3
Arrhenius(A=(1.81e+14,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 64 used for CO_pri_rad;O_Csrad Exact match found for rate rule [CO_pri_rad;O_Csrad] Euclidian distance = 0 family: Disproportionation""")
H298 (kcal/mol) = -97.90
S298 (cal/mol*K) = -10.41
G298 (kcal/mol) = -94.80
! Template reaction: Disproportionation ! Flux pairs: CHO(34), S(491); S(900), CH2O(25); ! From training reaction 64 used for CO_pri_rad;O_Csrad ! Exact match found for rate rule [CO_pri_rad;O_Csrad] ! Euclidian distance = 0 ! family: Disproportionation CHO(34)+S(900)=CH2O(25)+S(491) 1.810000e+14 0.000 0.000
1997. CHO(34) + S(901) ⇔ CH2O(25) + S(491) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.3+6.2+6.2+6.2
Arrhenius(A=(3.12683e+06,'m^3/(mol*s)'), n=-0.0980952, Ea=(-0.337377,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;C/H/NdNd_Rrad] for rate rule [CO_pri_rad;C/H/NdNd_Orad] Euclidian distance = 2.23606797749979 family: Disproportionation""")
H298 (kcal/mol) = -102.66
S298 (cal/mol*K) = -8.70
G298 (kcal/mol) = -100.06
! Template reaction: Disproportionation ! Estimated using template [Y_rad;C/H/NdNd_Rrad] for rate rule [CO_pri_rad;C/H/NdNd_Orad] ! Euclidian distance = 2.23606797749979 ! family: Disproportionation CHO(34)+S(901)=CH2O(25)+S(491) 3.126831e+12 -0.098 -0.081
1998. CH3O(36) + C2HO3(898) ⇔ CH2O(25) + S(491) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.4+6.4+6.4
Arrhenius(A=(2.35e+12,'cm^3/(mol*s)','*|/',5), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [C_sec_rad;O_Csrad] for rate rule [C_rad/H/OneDeO;O_Csrad] Euclidian distance = 2.0 family: Disproportionation""")
H298 (kcal/mol) = -53.75
S298 (cal/mol*K) = -6.79
G298 (kcal/mol) = -51.72
! Template reaction: Disproportionation ! Estimated using template [C_sec_rad;O_Csrad] for rate rule [C_rad/H/OneDeO;O_Csrad] ! Euclidian distance = 2.0 ! family: Disproportionation CH3O(36)+C2HO3(898)=CH2O(25)+S(491) 2.350000e+12 0.000 0.000
1999. CH3O(17) + C2HO3(898) ⇔ CH2O(25) + S(491) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.3+6.2+6.1+6.1
Arrhenius(A=(3.74536e+06,'m^3/(mol*s)'), n=-0.155556, Ea=(-1.1506,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [C_sec_rad;Cmethyl_Rrad] + [C_rad/H/OneDe;XH_s_Rrad] for rate rule [C_rad/H/OneDeO;Cmethyl_Orad] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 3.0 family: Disproportionation""")
H298 (kcal/mol) = -61.51
S298 (cal/mol*K) = -6.41
G298 (kcal/mol) = -59.60
! Template reaction: Disproportionation ! Estimated using average of templates [C_sec_rad;Cmethyl_Rrad] + [C_rad/H/OneDe;XH_s_Rrad] for rate rule [C_rad/H/OneDeO;Cmethyl_Orad] ! Euclidian distance = 2.23606797749979 ! Multiplied by reaction path degeneracy 3.0 ! family: Disproportionation CH3O(17)+C2HO3(898)=CH2O(25)+S(491) 3.745360e+12 -0.156 -0.275
2000. S(922) ⇔ CH2O(25) + S(491) Retroene
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.6+11.4+11.6+11.6
Arrhenius(A=(9.89742e+17,'s^-1'), n=-1.73308, Ea=(25.9989,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.16692063000437535, var=8.814681701569807, Tref=1000.0, N=65, correlation='Root',), comment="""BM rule fitted to 2 training reactions at node Root Total Standard Deviation in ln(k): 6.371362717619001 Exact match found for rate rule [Root] Euclidian distance = 0 Multiplied by reaction path degeneracy 3.0 family: Retroene""")
H298 (kcal/mol) = -117.64
S298 (cal/mol*K) = 27.23
G298 (kcal/mol) = -125.75
! Template reaction: Retroene ! Flux pairs: S(922), CH2O(25); S(922), S(491); ! BM rule fitted to 2 training reactions at node Root ! Total Standard Deviation in ln(k): 6.371362717619001 ! Exact match found for rate rule [Root] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 3.0 ! family: Retroene S(922)=CH2O(25)+S(491) 9.897420e+17 -1.733 6.214
2001. S(923) ⇔ CH2O(25) + S(491) Retroene
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.4+7.1+8.5+9.2
Arrhenius(A=(3.29914e+17,'s^-1'), n=-1.73308, Ea=(100.323,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.16692063000437535, var=8.814681701569807, Tref=1000.0, N=65, correlation='Root',), comment="""BM rule fitted to 2 training reactions at node Root Total Standard Deviation in ln(k): 6.371362717619001 Exact match found for rate rule [Root] Euclidian distance = 0 family: Retroene""")
H298 (kcal/mol) = -46.42
S298 (cal/mol*K) = 35.34
G298 (kcal/mol) = -56.95
! Template reaction: Retroene ! Flux pairs: S(923), CH2O(25); S(923), S(491); ! BM rule fitted to 2 training reactions at node Root ! Total Standard Deviation in ln(k): 6.371362717619001 ! Exact match found for rate rule [Root] ! Euclidian distance = 0 ! family: Retroene S(923)=CH2O(25)+S(491) 3.299140e+17 -1.733 23.978
2002. OH(D)(9) + S(900) ⇔ H2O(35) + S(491) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.4+7.4+7.4+7.4
Arrhenius(A=(2.41e+13,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 65 used for O_pri_rad;O_Csrad Exact match found for rate rule [O_pri_rad;O_Csrad] Euclidian distance = 0 family: Disproportionation""")
H298 (kcal/mol) = -128.21
S298 (cal/mol*K) = -7.91
G298 (kcal/mol) = -125.85
! Template reaction: Disproportionation ! Flux pairs: OH(D)(9), H2O(35); S(900), S(491); ! From training reaction 65 used for O_pri_rad;O_Csrad ! Exact match found for rate rule [O_pri_rad;O_Csrad] ! Euclidian distance = 0 ! family: Disproportionation OH(D)(9)+S(900)=H2O(35)+S(491) 2.410000e+13 0.000 0.000
2003. OH(D)(9) + S(901) ⇔ H2O(35) + S(491) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+7.1+7.1+7.1
Arrhenius(A=(1.21e+13,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [O_pri_rad;C/H/NdNd_Rrad] for rate rule [O_pri_rad;C/H/NdNd_Orad] Euclidian distance = 1.0 family: Disproportionation""")
H298 (kcal/mol) = -132.97
S298 (cal/mol*K) = -6.21
G298 (kcal/mol) = -131.12
! Template reaction: Disproportionation ! Estimated using template [O_pri_rad;C/H/NdNd_Rrad] for rate rule [O_pri_rad;C/H/NdNd_Orad] ! Euclidian distance = 1.0 ! family: Disproportionation OH(D)(9)+S(901)=H2O(35)+S(491) 1.210000e+13 0.000 0.000
2004. S(900) + C2H5(58) ⇔ S(491) + CC(14) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.4+6.4+6.4
Arrhenius(A=(2.41e+12,'cm^3/(mol*s)','*|/',5), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 58 used for C_rad/H2/Cs;O_Csrad Exact match found for rate rule [C_rad/H2/Cs;O_Csrad] Euclidian distance = 0 family: Disproportionation""")
H298 (kcal/mol) = -110.55
S298 (cal/mol*K) = -13.83
G298 (kcal/mol) = -106.43
! Template reaction: Disproportionation ! Flux pairs: C2H5(58), CC(14); S(900), S(491); ! From training reaction 58 used for C_rad/H2/Cs;O_Csrad ! Exact match found for rate rule [C_rad/H2/Cs;O_Csrad] ! Euclidian distance = 0 ! family: Disproportionation S(900)+C2H5(58)=S(491)+CC(14) 2.410000e+12 0.000 0.000
2005. S(901) + C2H5(58) ⇔ S(491) + CC(14) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.9+5.9+5.9+5.9
Arrhenius(A=(8.43e+11,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [C_rad/H2/Cs;C/H/NdNd_Rrad] for rate rule [C_rad/H2/Cs;C/H/NdNd_Orad] Euclidian distance = 1.0 family: Disproportionation""")
H298 (kcal/mol) = -115.31
S298 (cal/mol*K) = -12.13
G298 (kcal/mol) = -111.69
! Template reaction: Disproportionation ! Estimated using template [C_rad/H2/Cs;C/H/NdNd_Rrad] for rate rule [C_rad/H2/Cs;C/H/NdNd_Orad] ! Euclidian distance = 1.0 ! family: Disproportionation S(901)+C2H5(58)=S(491)+CC(14) 8.430000e+11 0.000 0.000
2006. CO2(114) + S(491) ⇔ S(924) 1,3_Insertion_CO2
T/[K] 500100015002000
log10(k/[mole,m,s]) -28.3-10.8-4.8-1.8
Arrhenius(A=(0.424,'m^3/(mol*s)'), n=2.13, Ea=(322.168,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [CO2;C_sec] for rate rule [CO2_Od;C/H2/OneDeO] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 4.0 family: 1,3_Insertion_CO2""")
H298 (kcal/mol) = 7.73
S298 (cal/mol*K) = -30.12
G298 (kcal/mol) = 16.71
! Template reaction: 1,3_Insertion_CO2 ! Flux pairs: S(491), S(924); CO2(114), S(924); ! Estimated using template [CO2;C_sec] for rate rule [CO2_Od;C/H2/OneDeO] ! Euclidian distance = 2.23606797749979 ! Multiplied by reaction path degeneracy 4.0 ! family: 1,3_Insertion_CO2 CO2(114)+S(491)=S(924) 4.240000e+05 2.130 77.000
2007. CO2(114) + S(491) ⇔ S(925) 1,3_Insertion_CO2
T/[K] 500100015002000
log10(k/[mole,m,s]) -28.3-10.8-4.8-1.8
Arrhenius(A=(424000,'cm^3/(mol*s)'), n=2.13, Ea=(322.168,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [CO2_Cdd;C_sec] for rate rule [CO2_Cdd;C/H2/OneDeO] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 4.0 family: 1,3_Insertion_CO2""")
H298 (kcal/mol) = 0.24
S298 (cal/mol*K) = -30.71
G298 (kcal/mol) = 9.39
! Template reaction: 1,3_Insertion_CO2 ! Flux pairs: S(491), S(925); CO2(114), S(925); ! Estimated using template [CO2_Cdd;C_sec] for rate rule [CO2_Cdd;C/H2/OneDeO] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 4.0 ! family: 1,3_Insertion_CO2 CO2(114)+S(491)=S(925) 4.240000e+05 2.130 77.000
2008. S(926) ⇔ CO2(114) + S(491) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -125.36
S298 (cal/mol*K) = 31.22
G298 (kcal/mol) = -134.66
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(926), S(491); S(926), CO2(114); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(926)=CO2(114)+S(491) 5.000000e+12 0.000 0.000
2009. S(927) ⇔ CO2(114) + S(491) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -121.98
S298 (cal/mol*K) = 25.65
G298 (kcal/mol) = -129.62
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(927), S(491); S(927), CO2(114); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(927)=CO2(114)+S(491) 5.000000e+12 0.000 0.000
2010. S(928) ⇔ CO2(114) + S(491) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -129.44
S298 (cal/mol*K) = 25.69
G298 (kcal/mol) = -137.10
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(928), S(491); S(928), CO2(114); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(928)=CO2(114)+S(491) 5.000000e+12 0.000 0.000
2011. S(929) ⇔ CO2(114) + S(491) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -162.98
S298 (cal/mol*K) = 25.73
G298 (kcal/mol) = -170.64
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(929), S(491); S(929), CO2(114); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(929)=CO2(114)+S(491) 5.000000e+12 0.000 0.000
2012. CHO2(133) + C2HO3(898) ⇔ CO2(114) + S(491) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.2+6.2+6.2+6.2
Arrhenius(A=(1.33905e+06,'m^3/(mol*s)'), n=0, Ea=(-1.1506,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [C_sec_rad;O_Rrad] + [C_rad/H/OneDe;XH_s_Rrad] for rate rule [C_rad/H/OneDeO;O_COrad] Euclidian distance = 2.23606797749979 family: Disproportionation""")
H298 (kcal/mol) = -85.72
S298 (cal/mol*K) = -9.34
G298 (kcal/mol) = -82.93
! Template reaction: Disproportionation ! Flux pairs: C2HO3(898), S(491); CHO2(133), CO2(114); ! Estimated using average of templates [C_sec_rad;O_Rrad] + [C_rad/H/OneDe;XH_s_Rrad] for rate rule [C_rad/H/OneDeO;O_COrad] ! Euclidian distance = 2.23606797749979 ! family: Disproportionation CHO2(133)+C2HO3(898)=CO2(114)+S(491) 1.339048e+12 0.000 -0.275
2013. CHO2(70) + C2HO3(898) ⇔ CO2(114) + S(491) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.1+6.0+6.0+5.9
Arrhenius(A=(763000,'m^3/(mol*s)'), n=0, Ea=(-2.3012,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C_rad/H/OneDe;XH_s_Rrad] for rate rule [C_rad/H/OneDeO;COpri_Orad] Euclidian distance = 2.23606797749979 family: Disproportionation""")
H298 (kcal/mol) = -88.97
S298 (cal/mol*K) = -7.98
G298 (kcal/mol) = -86.59
! Template reaction: Disproportionation ! Estimated using template [C_rad/H/OneDe;XH_s_Rrad] for rate rule [C_rad/H/OneDeO;COpri_Orad] ! Euclidian distance = 2.23606797749979 ! family: Disproportionation CHO2(70)+C2HO3(898)=CO2(114)+S(491) 7.630000e+11 0.000 -0.550
2014. S(930) ⇔ CO2(114) + S(491) Retroene
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.7+11.3+11.3+11.3
Arrhenius(A=(3.29914e+17,'s^-1'), n=-1.73308, Ea=(20.0166,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.16692063000437535, var=8.814681701569807, Tref=1000.0, N=65, correlation='Root',), comment="""BM rule fitted to 2 training reactions at node Root Total Standard Deviation in ln(k): 6.371362717619001 Exact match found for rate rule [Root] Euclidian distance = 0 family: Retroene""")
H298 (kcal/mol) = -127.55
S298 (cal/mol*K) = 23.99
G298 (kcal/mol) = -134.70
! Template reaction: Retroene ! Flux pairs: S(930), CO2(114); S(930), S(491); ! BM rule fitted to 2 training reactions at node Root ! Total Standard Deviation in ln(k): 6.371362717619001 ! Exact match found for rate rule [Root] ! Euclidian distance = 0 ! family: Retroene S(930)=CO2(114)+S(491) 3.299140e+17 -1.733 4.784
2015. S(931) ⇔ CO2(114) + S(491) Retroene
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.5+8.6+9.6+10.0
Arrhenius(A=(3.29914e+17,'s^-1'), n=-1.73308, Ea=(70.339,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.16692063000437535, var=8.814681701569807, Tref=1000.0, N=65, correlation='Root',), comment="""BM rule fitted to 2 training reactions at node Root Total Standard Deviation in ln(k): 6.371362717619001 Exact match found for rate rule [Root] Euclidian distance = 0 family: Retroene""")
H298 (kcal/mol) = -68.97
S298 (cal/mol*K) = 28.31
G298 (kcal/mol) = -77.40
! Template reaction: Retroene ! Flux pairs: S(931), CO2(114); S(931), S(491); ! BM rule fitted to 2 training reactions at node Root ! Total Standard Deviation in ln(k): 6.371362717619001 ! Exact match found for rate rule [Root] ! Euclidian distance = 0 ! family: Retroene S(931)=CO2(114)+S(491) 3.299140e+17 -1.733 16.811
2016. S(932) ⇔ S(491) + C2H4(166) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -88.57
S298 (cal/mol*K) = 30.13
G298 (kcal/mol) = -97.55
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(932), S(491); S(932), C2H4(166); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(932)=S(491)+C2H4(166) 5.000000e+12 0.000 0.000
2017. S(933) ⇔ S(491) + C2H4(166) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -97.22
S298 (cal/mol*K) = 24.66
G298 (kcal/mol) = -104.57
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(933), S(491); S(933), C2H4(166); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(933)=S(491)+C2H4(166) 5.000000e+12 0.000 0.000
2018. S(491) + C2H4(166) ⇔ S(934) 2+2_cycloaddition_Cd
T/[K] 500100015002000
log10(k/[mole,m,s]) -19.0-6.3-1.9+0.4
Arrhenius(A=(2.1121e+06,'cm^3/(mol*s)'), n=1.86, Ea=(232.9,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [db;doublebond] for rate rule [db_2H_2H;mb_CO_Nd2] Euclidian distance = 2.8284271247461903 Multiplied by reaction path degeneracy 2.0 family: 2+2_cycloaddition_Cd""")
H298 (kcal/mol) = 31.03
S298 (cal/mol*K) = -46.55
G298 (kcal/mol) = 44.90
! Template reaction: 2+2_cycloaddition_Cd ! Flux pairs: S(491), S(934); C2H4(166), S(934); ! Estimated using template [db;doublebond] for rate rule [db_2H_2H;mb_CO_Nd2] ! Euclidian distance = 2.8284271247461903 ! Multiplied by reaction path degeneracy 2.0 ! family: 2+2_cycloaddition_Cd S(491)+C2H4(166)=S(934) 2.112100e+06 1.860 55.664 DUPLICATE
2019. S(491) + C2H4(166) ⇔ S(934) 2+2_cycloaddition_Cd
T/[K] 500100015002000
log10(k/[mole,m,s]) -19.3-6.6-2.2+0.1
Arrhenius(A=(1.05605e+06,'cm^3/(mol*s)'), n=1.86, Ea=(232.9,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [db;doublebond] for rate rule [db_2H_2H;mb_OC_Nd2] Euclidian distance = 2.8284271247461903 family: 2+2_cycloaddition_Cd""")
H298 (kcal/mol) = 31.03
S298 (cal/mol*K) = -46.55
G298 (kcal/mol) = 44.90
! Template reaction: 2+2_cycloaddition_Cd ! Flux pairs: S(491), S(934); C2H4(166), S(934); ! Estimated using template [db;doublebond] for rate rule [db_2H_2H;mb_OC_Nd2] ! Euclidian distance = 2.8284271247461903 ! family: 2+2_cycloaddition_Cd S(491)+C2H4(166)=S(934) 1.056050e+06 1.860 55.664 DUPLICATE
2020. C2H3(183) + S(900) ⇔ S(491) + C2H4(166) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.5+7.5+7.5+7.5
Arrhenius(A=(3.01e+13,'cm^3/(mol*s)','*|/',2.5), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 63 used for Cd_pri_rad;O_Csrad Exact match found for rate rule [Cd_pri_rad;O_Csrad] Euclidian distance = 0 family: Disproportionation""")
H298 (kcal/mol) = -120.65
S298 (cal/mol*K) = -13.18
G298 (kcal/mol) = -116.72
! Template reaction: Disproportionation ! Flux pairs: C2H3(183), S(491); S(900), C2H4(166); ! From training reaction 63 used for Cd_pri_rad;O_Csrad ! Exact match found for rate rule [Cd_pri_rad;O_Csrad] ! Euclidian distance = 0 ! family: Disproportionation C2H3(183)+S(900)=S(491)+C2H4(166) 3.010000e+13 0.000 0.000
2021. C2H3(183) + S(901) ⇔ S(491) + C2H4(166) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.9+5.9+5.9+5.9
Arrhenius(A=(8.43e+11,'cm^3/(mol*s)','*|/',4), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [Cd_pri_rad;C/H/NdNd_Rrad] for rate rule [Cd_pri_rad;C/H/NdNd_Orad] Euclidian distance = 1.0 family: Disproportionation""")
H298 (kcal/mol) = -125.41
S298 (cal/mol*K) = -11.48
G298 (kcal/mol) = -121.98
! Template reaction: Disproportionation ! Estimated using template [Cd_pri_rad;C/H/NdNd_Rrad] for rate rule [Cd_pri_rad;C/H/NdNd_Orad] ! Euclidian distance = 1.0 ! family: Disproportionation C2H3(183)+S(901)=S(491)+C2H4(166) 8.430000e+11 0.000 0.000
2022. C2HO3(898) + C2H5(58) ⇔ S(491) + C2H4(166) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.8+5.7+5.6+5.6
Arrhenius(A=(2.42398e+06,'m^3/(mol*s)'), n=-0.233333, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C_sec_rad;Cmethyl_Csrad] for rate rule [C_rad/H/OneDeO;Cmethyl_Csrad] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 3.0 family: Disproportionation""")
H298 (kcal/mol) = -49.20
S298 (cal/mol*K) = -7.45
G298 (kcal/mol) = -46.98
! Template reaction: Disproportionation ! Estimated using template [C_sec_rad;Cmethyl_Csrad] for rate rule [C_rad/H/OneDeO;Cmethyl_Csrad] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 3.0 ! family: Disproportionation C2HO3(898)+C2H5(58)=S(491)+C2H4(166) 2.423978e+12 -0.233 0.000
2023. S(935) ⇔ S(491) + C2H4(166) Retroene
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.3+7.6+9.1+9.8
Arrhenius(A=(4.49307e+10,'s^-1'), n=0.382551, Ea=(80.2348,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0799311574974701, var=12.366847956955514, Tref=1000.0, N=34, correlation='Root_N-1R!H->C',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R!H->C Total Standard Deviation in ln(k): 7.250789573970193 Exact match found for rate rule [Root_N-1R!H->C] Euclidian distance = 0 Multiplied by reaction path degeneracy 3.0 family: Retroene""")
H298 (kcal/mol) = -45.17
S298 (cal/mol*K) = 32.50
G298 (kcal/mol) = -54.86
! Template reaction: Retroene ! Flux pairs: S(935), C2H4(166); S(935), S(491); ! BM rule fitted to 2 training reactions at node Root_N-1R!H->C ! Total Standard Deviation in ln(k): 7.250789573970193 ! Exact match found for rate rule [Root_N-1R!H->C] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 3.0 ! family: Retroene S(935)=S(491)+C2H4(166) 4.493070e+10 0.383 19.177
2024. S(936) ⇔ C#C(234) + S(491) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -87.72
S298 (cal/mol*K) = 29.66
G298 (kcal/mol) = -96.56
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(936), S(491); S(936), C#C(234); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(936)=C#C(234)+S(491) 5.000000e+12 0.000 0.000
2025. S(937) ⇔ C#C(234) + S(491) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -84.95
S298 (cal/mol*K) = 29.22
G298 (kcal/mol) = -93.66
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(937), S(491); S(937), C#C(234); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(937)=C#C(234)+S(491) 5.000000e+12 0.000 0.000
2026. C2H(246) + S(900) ⇔ C#C(234) + S(491) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+7.1+7.1+7.1
Arrhenius(A=(1.20333e+13,'cm^3/(mol*s)','*|/',5), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 0 used for Ct_rad/Ct;O_Csrad Exact match found for rate rule [Ct_rad/Ct;O_Csrad] Euclidian distance = 0 family: Disproportionation""")
H298 (kcal/mol) = -142.15
S298 (cal/mol*K) = -12.53
G298 (kcal/mol) = -138.42
! Template reaction: Disproportionation ! Flux pairs: C2H(246), S(491); S(900), C#C(234); ! From training reaction 0 used for Ct_rad/Ct;O_Csrad ! Exact match found for rate rule [Ct_rad/Ct;O_Csrad] ! Euclidian distance = 0 ! family: Disproportionation C2H(246)+S(900)=C#C(234)+S(491) 1.203333e+13 0.000 0.000
2027. C2H(246) + S(901) ⇔ C#C(234) + S(491) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+6.8+6.8+6.8
Arrhenius(A=(6.03e+12,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [Ct_rad/Ct;C/H/NdNd_Rrad] for rate rule [Ct_rad/Ct;C/H/NdNd_Orad] Euclidian distance = 1.0 family: Disproportionation""")
H298 (kcal/mol) = -146.91
S298 (cal/mol*K) = -10.82
G298 (kcal/mol) = -143.68
! Template reaction: Disproportionation ! Estimated using template [Ct_rad/Ct;C/H/NdNd_Rrad] for rate rule [Ct_rad/Ct;C/H/NdNd_Orad] ! Euclidian distance = 1.0 ! family: Disproportionation C2H(246)+S(901)=C#C(234)+S(491) 6.030000e+12 0.000 0.000
2028. C2HO3(898) + C2H3(183) ⇔ C#C(234) + S(491) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.5+6.7+6.7
Arrhenius(A=(3538.4,'m^3/(mol*s)'), n=0.938563, Ea=(-3.4837,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Y_rad;Cds/H2_d_Rrad] + [C_rad/H/OneDe;XH_Rrad] for rate rule [C_rad/H/OneDeO;Cds/H2_d_Crad] Euclidian distance = 4.123105625617661 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -50.88
S298 (cal/mol*K) = -8.64
G298 (kcal/mol) = -48.31
! Template reaction: Disproportionation ! Estimated using average of templates [Y_rad;Cds/H2_d_Rrad] + [C_rad/H/OneDe;XH_Rrad] for rate rule [C_rad/H/OneDeO;Cds/H2_d_Crad] ! Euclidian distance = 4.123105625617661 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation C2HO3(898)+C2H3(183)=C#C(234)+S(491) 3.538401e+09 0.939 -0.833
2029. S(938) ⇔ C#C(234) + S(491) Retroene
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.4+7.1+8.7+9.5
Arrhenius(A=(2.99538e+10,'s^-1'), n=0.382551, Ea=(86.9564,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0799311574974701, var=12.366847956955514, Tref=1000.0, N=34, correlation='Root_N-1R!H->C',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R!H->C Total Standard Deviation in ln(k): 7.250789573970193 Exact match found for rate rule [Root_N-1R!H->C] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Retroene""")
H298 (kcal/mol) = -40.52
S298 (cal/mol*K) = 25.99
G298 (kcal/mol) = -48.27
! Template reaction: Retroene ! Flux pairs: S(938), C#C(234); S(938), S(491); ! BM rule fitted to 2 training reactions at node Root_N-1R!H->C ! Total Standard Deviation in ln(k): 7.250789573970193 ! Exact match found for rate rule [Root_N-1R!H->C] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Retroene S(938)=C#C(234)+S(491) 2.995380e+10 0.383 20.783
2030. S(939) ⇔ C2H2O(282) + S(491) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -76.00
S298 (cal/mol*K) = 32.24
G298 (kcal/mol) = -85.61
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(939), S(491); S(939), C2H2O(282); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(939)=C2H2O(282)+S(491) 5.000000e+12 0.000 0.000
2031. S(940) ⇔ C2H2O(282) + S(491) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -75.31
S298 (cal/mol*K) = 23.84
G298 (kcal/mol) = -82.41
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(940), S(491); S(940), C2H2O(282); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(940)=C2H2O(282)+S(491) 5.000000e+12 0.000 0.000
2032. S(941) ⇔ C2H2O(282) + S(491) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -110.54
S298 (cal/mol*K) = 25.53
G298 (kcal/mol) = -118.15
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(941), S(491); S(941), C2H2O(282); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(941)=C2H2O(282)+S(491) 5.000000e+12 0.000 0.000
2033. S(942) ⇔ C2H2O(282) + S(491) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -174.12
S298 (cal/mol*K) = 18.15
G298 (kcal/mol) = -179.53
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(942), S(491); S(942), C2H2O(282); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(942)=C2H2O(282)+S(491) 5.000000e+12 0.000 0.000
2034. S(943) ⇔ C2H2O(282) + S(491) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -82.18
S298 (cal/mol*K) = 28.44
G298 (kcal/mol) = -90.65
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(943), S(491); S(943), C2H2O(282); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(943)=C2H2O(282)+S(491) 5.000000e+12 0.000 0.000
2035. S(944) ⇔ C2H2O(282) + S(491) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -91.48
S298 (cal/mol*K) = 24.35
G298 (kcal/mol) = -98.74
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(944), S(491); S(944), C2H2O(282); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(944)=C2H2O(282)+S(491) 5.000000e+12 0.000 0.000
2036. C2H2O(282) + S(491) ⇔ S(945) 2+2_cycloaddition_CO
T/[K] 500100015002000
log10(k/[mole,m,s]) -31.1-13.2-7.0-3.8
Arrhenius(A=(2.319e-07,'m^3/(mol*s)'), n=3.416, Ea=(322.616,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [CO;doublebond] for rate rule [CO_Nd2;mb_CCO_2H] Euclidian distance = 2.23606797749979 family: 2+2_cycloaddition_CO""")
H298 (kcal/mol) = 8.96
S298 (cal/mol*K) = -46.86
G298 (kcal/mol) = 22.92
! Template reaction: 2+2_cycloaddition_CO ! Flux pairs: C2H2O(282), S(945); S(491), S(945); ! Estimated using template [CO;doublebond] for rate rule [CO_Nd2;mb_CCO_2H] ! Euclidian distance = 2.23606797749979 ! family: 2+2_cycloaddition_CO C2H2O(282)+S(491)=S(945) 2.319000e-01 3.416 77.107
2037. C2H2O(282) + S(491) ⇔ S(946) 2+2_cycloaddition_CO
T/[K] 500100015002000
log10(k/[mole,m,s]) -31.1-13.2-7.0-3.8
Arrhenius(A=(2.319e-07,'m^3/(mol*s)'), n=3.416, Ea=(322.616,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [CO;doublebond] for rate rule [CO_Nd2;mb_COC_2H] Euclidian distance = 2.23606797749979 family: 2+2_cycloaddition_CO""")
H298 (kcal/mol) = 31.69
S298 (cal/mol*K) = -46.29
G298 (kcal/mol) = 45.48
! Template reaction: 2+2_cycloaddition_CO ! Flux pairs: C2H2O(282), S(946); S(491), S(946); ! Estimated using template [CO;doublebond] for rate rule [CO_Nd2;mb_COC_2H] ! Euclidian distance = 2.23606797749979 ! family: 2+2_cycloaddition_CO C2H2O(282)+S(491)=S(946) 2.319000e-01 3.416 77.107
2038. C2HO(283) + S(900) ⇔ C2H2O(282) + S(491) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.5+7.5+7.5+7.5
Arrhenius(A=(3.01e+13,'cm^3/(mol*s)','*|/',2.5), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 63 used for Cd_pri_rad;O_Csrad Exact match found for rate rule [Cd_pri_rad;O_Csrad] Euclidian distance = 0 family: Disproportionation""")
H298 (kcal/mol) = -120.65
S298 (cal/mol*K) = -11.81
G298 (kcal/mol) = -117.13
! Template reaction: Disproportionation ! Flux pairs: C2HO(283), S(491); S(900), C2H2O(282); ! From training reaction 63 used for Cd_pri_rad;O_Csrad ! Exact match found for rate rule [Cd_pri_rad;O_Csrad] ! Euclidian distance = 0 ! family: Disproportionation C2HO(283)+S(900)=C2H2O(282)+S(491) 3.010000e+13 0.000 0.000
2039. C2HO(283) + S(901) ⇔ C2H2O(282) + S(491) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.9+5.9+5.9+5.9
Arrhenius(A=(8.43e+11,'cm^3/(mol*s)','*|/',4), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [Cd_pri_rad;C/H/NdNd_Rrad] for rate rule [Cd_pri_rad;C/H/NdNd_Orad] Euclidian distance = 1.0 family: Disproportionation""")
H298 (kcal/mol) = -125.41
S298 (cal/mol*K) = -10.10
G298 (kcal/mol) = -122.39
! Template reaction: Disproportionation ! Estimated using template [Cd_pri_rad;C/H/NdNd_Rrad] for rate rule [Cd_pri_rad;C/H/NdNd_Orad] ! Euclidian distance = 1.0 ! family: Disproportionation C2HO(283)+S(901)=C2H2O(282)+S(491) 8.430000e+11 0.000 0.000
2040. C2HO3(898) + C2H3O(403) ⇔ C2H2O(282) + S(491) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.2+6.2+6.2+6.2
Arrhenius(A=(1.33905e+06,'m^3/(mol*s)'), n=0, Ea=(-1.1506,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [C_sec_rad;O_Rrad] + [C_rad/H/OneDe;XH_s_Rrad] for rate rule [C_rad/H/OneDeO;O_Cdrad] Euclidian distance = 2.23606797749979 family: Disproportionation""")
H298 (kcal/mol) = -65.02
S298 (cal/mol*K) = -9.55
G298 (kcal/mol) = -62.17
! Template reaction: Disproportionation ! Estimated using average of templates [C_sec_rad;O_Rrad] + [C_rad/H/OneDe;XH_s_Rrad] for rate rule [C_rad/H/OneDeO;O_Cdrad] ! Euclidian distance = 2.23606797749979 ! family: Disproportionation C2HO3(898)+C2H3O(403)=C2H2O(282)+S(491) 1.339048e+12 0.000 -0.275
2041. C2HO3(898) + C2H3O(404) ⇔ C2H2O(282) + S(491) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.3+6.2+6.1+6.1
Arrhenius(A=(3.74536e+06,'m^3/(mol*s)'), n=-0.155556, Ea=(-1.1506,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [C_sec_rad;Cmethyl_Rrad] + [C_rad/H/OneDe;XH_s_Rrad] for rate rule [C_rad/H/OneDeO;Cmethyl_COrad] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 3.0 family: Disproportionation""")
H298 (kcal/mol) = -41.62
S298 (cal/mol*K) = -8.04
G298 (kcal/mol) = -39.22
! Template reaction: Disproportionation ! Estimated using average of templates [C_sec_rad;Cmethyl_Rrad] + [C_rad/H/OneDe;XH_s_Rrad] for rate rule [C_rad/H/OneDeO;Cmethyl_COrad] ! Euclidian distance = 2.23606797749979 ! Multiplied by reaction path degeneracy 3.0 ! family: Disproportionation C2HO3(898)+C2H3O(404)=C2H2O(282)+S(491) 3.745360e+12 -0.156 -0.275
2042. C2HO3(898) + C2H3O(288) ⇔ C2H2O(282) + S(491) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.1+5.7+5.9+6.0
Arrhenius(A=(1.86937e+06,'m^3/(mol*s)'), n=0, Ea=(11.4014,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [C_sec_rad;Cdpri_Rrad] + [C_rad/H/OneDe;XH_s_Rrad] for rate rule [C_rad/H/OneDeO;Cdpri_Orad] Euclidian distance = 2.23606797749979 family: Disproportionation""")
H298 (kcal/mol) = -41.28
S298 (cal/mol*K) = -3.96
G298 (kcal/mol) = -40.10
! Template reaction: Disproportionation ! Estimated using average of templates [C_sec_rad;Cdpri_Rrad] + [C_rad/H/OneDe;XH_s_Rrad] for rate rule [C_rad/H/OneDeO;Cdpri_Orad] ! Euclidian distance = 2.23606797749979 ! family: Disproportionation C2HO3(898)+C2H3O(288)=C2H2O(282)+S(491) 1.869369e+12 0.000 2.725
2043. S(947) ⇔ C2H2O(282) + S(491) Retroene
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.5+11.1+11.2+11.2
Arrhenius(A=(3.29914e+17,'s^-1'), n=-1.73308, Ea=(22.4613,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.16692063000437535, var=8.814681701569807, Tref=1000.0, N=65, correlation='Root',), comment="""BM rule fitted to 2 training reactions at node Root Total Standard Deviation in ln(k): 6.371362717619001 Exact match found for rate rule [Root] Euclidian distance = 0 family: Retroene""")
H298 (kcal/mol) = -123.31
S298 (cal/mol*K) = 30.67
G298 (kcal/mol) = -132.45
! Template reaction: Retroene ! Flux pairs: S(947), S(491); S(947), C2H2O(282); ! BM rule fitted to 2 training reactions at node Root ! Total Standard Deviation in ln(k): 6.371362717619001 ! Exact match found for rate rule [Root] ! Euclidian distance = 0 ! family: Retroene S(947)=C2H2O(282)+S(491) 3.299140e+17 -1.733 5.368
2044. S(948) ⇔ C2H2O(282) + S(491) Retroene
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.8+7.3+8.7+9.3
Arrhenius(A=(3.29914e+17,'s^-1'), n=-1.73308, Ea=(95.6885,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.16692063000437535, var=8.814681701569807, Tref=1000.0, N=65, correlation='Root',), comment="""BM rule fitted to 2 training reactions at node Root Total Standard Deviation in ln(k): 6.371362717619001 Exact match found for rate rule [Root] Euclidian distance = 0 family: Retroene""")
H298 (kcal/mol) = -49.61
S298 (cal/mol*K) = 37.02
G298 (kcal/mol) = -60.65
! Template reaction: Retroene ! Flux pairs: S(948), S(491); S(948), C2H2O(282); ! BM rule fitted to 2 training reactions at node Root ! Total Standard Deviation in ln(k): 6.371362717619001 ! Exact match found for rate rule [Root] ! Euclidian distance = 0 ! family: Retroene S(948)=C2H2O(282)+S(491) 3.299140e+17 -1.733 22.870
2045. S(949) ⇔ C2H2O(282) + S(491) Retroene
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.8+11.3+11.3+11.3
Arrhenius(A=(3.29914e+17,'s^-1'), n=-1.73308, Ea=(19.4309,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.16692063000437535, var=8.814681701569807, Tref=1000.0, N=65, correlation='Root',), comment="""BM rule fitted to 2 training reactions at node Root Total Standard Deviation in ln(k): 6.371362717619001 Exact match found for rate rule [Root] Euclidian distance = 0 family: Retroene""")
H298 (kcal/mol) = -128.61
S298 (cal/mol*K) = 23.82
G298 (kcal/mol) = -135.71
! Template reaction: Retroene ! Flux pairs: S(949), C2H2O(282); S(949), S(491); ! BM rule fitted to 2 training reactions at node Root ! Total Standard Deviation in ln(k): 6.371362717619001 ! Exact match found for rate rule [Root] ! Euclidian distance = 0 ! family: Retroene S(949)=C2H2O(282)+S(491) 3.299140e+17 -1.733 4.644
2046. S(950) ⇔ C2H2O(282) + S(491) Retroene
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.0+7.7+9.0+9.6
Arrhenius(A=(1.49769e+10,'s^-1'), n=0.382551, Ea=(69.3598,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0799311574974701, var=12.366847956955514, Tref=1000.0, N=34, correlation='Root_N-1R!H->C',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R!H->C Total Standard Deviation in ln(k): 7.250789573970193 Exact match found for rate rule [Root_N-1R!H->C] Euclidian distance = 0 family: Retroene""")
H298 (kcal/mol) = -53.20
S298 (cal/mol*K) = 31.05
G298 (kcal/mol) = -62.46
! Template reaction: Retroene ! Flux pairs: S(950), C2H2O(282); S(950), S(491); ! BM rule fitted to 2 training reactions at node Root_N-1R!H->C ! Total Standard Deviation in ln(k): 7.250789573970193 ! Exact match found for rate rule [Root_N-1R!H->C] ! Euclidian distance = 0 ! family: Retroene S(950)=C2H2O(282)+S(491) 1.497690e+10 0.383 16.577
2047. S(951) ⇔ C2H2O(282) + S(491) Retroene
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.5+8.7+9.6+10.0
Arrhenius(A=(3.29914e+17,'s^-1'), n=-1.73308, Ea=(70.2119,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.16692063000437535, var=8.814681701569807, Tref=1000.0, N=65, correlation='Root',), comment="""BM rule fitted to 2 training reactions at node Root Total Standard Deviation in ln(k): 6.371362717619001 Exact match found for rate rule [Root] Euclidian distance = 0 family: Retroene""")
H298 (kcal/mol) = -69.07
S298 (cal/mol*K) = 27.56
G298 (kcal/mol) = -77.29
! Template reaction: Retroene ! Flux pairs: S(951), C2H2O(282); S(951), S(491); ! BM rule fitted to 2 training reactions at node Root ! Total Standard Deviation in ln(k): 6.371362717619001 ! Exact match found for rate rule [Root] ! Euclidian distance = 0 ! family: Retroene S(951)=C2H2O(282)+S(491) 3.299140e+17 -1.733 16.781
2048. S(952) ⇔ C2H2O(282) + S(491) Retroene
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.8+6.4+8.3+9.2
Arrhenius(A=(4.49307e+10,'s^-1'), n=0.382551, Ea=(103.86,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0799311574974701, var=12.366847956955514, Tref=1000.0, N=34, correlation='Root_N-1R!H->C',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R!H->C Total Standard Deviation in ln(k): 7.250789573970193 Exact match found for rate rule [Root_N-1R!H->C] Euclidian distance = 0 Multiplied by reaction path degeneracy 3.0 family: Retroene""")
H298 (kcal/mol) = -29.68
S298 (cal/mol*K) = 30.09
G298 (kcal/mol) = -38.65
! Template reaction: Retroene ! Flux pairs: S(952), C2H2O(282); S(952), S(491); ! BM rule fitted to 2 training reactions at node Root_N-1R!H->C ! Total Standard Deviation in ln(k): 7.250789573970193 ! Exact match found for rate rule [Root_N-1R!H->C] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 3.0 ! family: Retroene S(952)=C2H2O(282)+S(491) 4.493070e+10 0.383 24.823
2049. S(953) ⇔ S(491) + C3H6(209) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -88.86
S298 (cal/mol*K) = 30.34
G298 (kcal/mol) = -97.91
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(953), S(491); S(953), C3H6(209); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(953)=S(491)+C3H6(209) 5.000000e+12 0.000 0.000
2050. S(954) ⇔ S(491) + C3H6(209) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -97.03
S298 (cal/mol*K) = 25.55
G298 (kcal/mol) = -104.64
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(954), S(491); S(954), C3H6(209); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(954)=S(491)+C3H6(209) 5.000000e+12 0.000 0.000
2051. S(955) ⇔ S(491) + C3H6(209) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -89.27
S298 (cal/mol*K) = 33.06
G298 (kcal/mol) = -99.13
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(955), S(491); S(955), C3H6(209); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(955)=S(491)+C3H6(209) 5.000000e+12 0.000 0.000
2052. S(956) ⇔ S(491) + C3H6(209) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -97.57
S298 (cal/mol*K) = 27.62
G298 (kcal/mol) = -105.80
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(956), S(491); S(956), C3H6(209); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(956)=S(491)+C3H6(209) 5.000000e+12 0.000 0.000
2053. S(491) + C3H6(209) ⇔ S(957) 2+2_cycloaddition_Cd
T/[K] 500100015002000
log10(k/[mole,m,s]) -19.3-6.6-2.2+0.1
Arrhenius(A=(1.05605e+06,'cm^3/(mol*s)'), n=1.86, Ea=(232.9,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [db;doublebond] for rate rule [db_2H_HNd;mb_CO_Nd2] Euclidian distance = 3.605551275463989 family: 2+2_cycloaddition_Cd""")
H298 (kcal/mol) = 30.90
S298 (cal/mol*K) = -51.10
G298 (kcal/mol) = 46.13
! Template reaction: 2+2_cycloaddition_Cd ! Flux pairs: S(491), S(957); C3H6(209), S(957); ! Estimated using template [db;doublebond] for rate rule [db_2H_HNd;mb_CO_Nd2] ! Euclidian distance = 3.605551275463989 ! family: 2+2_cycloaddition_Cd S(491)+C3H6(209)=S(957) 1.056050e+06 1.860 55.664
2054. S(491) + C3H6(209) ⇔ S(958) 2+2_cycloaddition_Cd
T/[K] 500100015002000
log10(k/[mole,m,s]) -19.3-6.6-2.2+0.1
Arrhenius(A=(1.05605e+06,'cm^3/(mol*s)'), n=1.86, Ea=(232.9,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [db;doublebond] for rate rule [db_2H_HNd;mb_OC_Nd2] Euclidian distance = 3.605551275463989 family: 2+2_cycloaddition_Cd""")
H298 (kcal/mol) = 31.73
S298 (cal/mol*K) = -51.15
G298 (kcal/mol) = 46.97
! Template reaction: 2+2_cycloaddition_Cd ! Flux pairs: S(491), S(958); C3H6(209), S(958); ! Estimated using template [db;doublebond] for rate rule [db_2H_HNd;mb_OC_Nd2] ! Euclidian distance = 3.605551275463989 ! family: 2+2_cycloaddition_Cd S(491)+C3H6(209)=S(958) 1.056050e+06 1.860 55.664
2055. S(900) + C3H5(273) ⇔ S(491) + C3H6(209) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.6+7.6+7.6+7.6
Arrhenius(A=(3.62e+13,'cm^3/(mol*s)','*|/',2.5), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 59 used for C_rad/H2/Cd;O_Csrad Exact match found for rate rule [C_rad/H2/Cd;O_Csrad] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -97.65
S298 (cal/mol*K) = -7.28
G298 (kcal/mol) = -95.48
! Template reaction: Disproportionation ! Flux pairs: C3H5(273), S(491); S(900), C3H6(209); ! From training reaction 59 used for C_rad/H2/Cd;O_Csrad ! Exact match found for rate rule [C_rad/H2/Cd;O_Csrad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation S(900)+C3H5(273)=S(491)+C3H6(209) 3.620000e+13 0.000 0.000
2056. S(901) + C3H5(273) ⇔ S(491) + C3H6(209) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.3+6.2+6.2+6.2
Arrhenius(A=(1.566e+12,'cm^3/(mol*s)','*|/',3), n=0, Ea=(-0.54392,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [C_rad/H2/Cd;C/H/NdNd_Rrad] for rate rule [C_rad/H2/Cd;C/H/NdNd_Orad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -102.41
S298 (cal/mol*K) = -5.58
G298 (kcal/mol) = -100.74
! Template reaction: Disproportionation ! Estimated using template [C_rad/H2/Cd;C/H/NdNd_Rrad] for rate rule [C_rad/H2/Cd;C/H/NdNd_Orad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation S(901)+C3H5(273)=S(491)+C3H6(209) 1.566000e+12 0.000 -0.130
2057. S(900) + C3H5(272) ⇔ S(491) + C3H6(209) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.5+7.5+7.5+7.5
Arrhenius(A=(3.01e+13,'cm^3/(mol*s)','*|/',2.5), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [Cd_rad;O_Csrad] for rate rule [Cd_rad/NonDeC;O_Csrad] Euclidian distance = 2.0 family: Disproportionation""")
H298 (kcal/mol) = -118.45
S298 (cal/mol*K) = -10.85
G298 (kcal/mol) = -115.22
! Template reaction: Disproportionation ! Estimated using template [Cd_rad;O_Csrad] for rate rule [Cd_rad/NonDeC;O_Csrad] ! Euclidian distance = 2.0 ! family: Disproportionation S(900)+C3H5(272)=S(491)+C3H6(209) 3.010000e+13 0.000 0.000
2058. S(901) + C3H5(272) ⇔ S(491) + C3H6(209) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.9+5.9+5.9+5.9
Arrhenius(A=(843000,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cd_rad;C/H/NdNd_Rrad] for rate rule [Cd_rad/NonDeC;C/H/NdNd_Orad] Euclidian distance = 2.23606797749979 family: Disproportionation""")
H298 (kcal/mol) = -123.21
S298 (cal/mol*K) = -9.15
G298 (kcal/mol) = -120.48
! Template reaction: Disproportionation ! Estimated using template [Cd_rad;C/H/NdNd_Rrad] for rate rule [Cd_rad/NonDeC;C/H/NdNd_Orad] ! Euclidian distance = 2.23606797749979 ! family: Disproportionation S(901)+C3H5(272)=S(491)+C3H6(209) 8.430000e+11 0.000 0.000
2059. S(900) + C3H5(249) ⇔ S(491) + C3H6(209) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.5+7.5+7.5+7.5
Arrhenius(A=(3.01e+13,'cm^3/(mol*s)','*|/',2.5), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 63 used for Cd_pri_rad;O_Csrad Exact match found for rate rule [Cd_pri_rad;O_Csrad] Euclidian distance = 0 family: Disproportionation""")
H298 (kcal/mol) = -120.65
S298 (cal/mol*K) = -10.43
G298 (kcal/mol) = -117.54
! Template reaction: Disproportionation ! From training reaction 63 used for Cd_pri_rad;O_Csrad ! Exact match found for rate rule [Cd_pri_rad;O_Csrad] ! Euclidian distance = 0 ! family: Disproportionation S(900)+C3H5(249)=S(491)+C3H6(209) 3.010000e+13 0.000 0.000
2060. S(901) + C3H5(249) ⇔ S(491) + C3H6(209) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.9+5.9+5.9+5.9
Arrhenius(A=(8.43e+11,'cm^3/(mol*s)','*|/',4), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [Cd_pri_rad;C/H/NdNd_Rrad] for rate rule [Cd_pri_rad;C/H/NdNd_Orad] Euclidian distance = 1.0 family: Disproportionation""")
H298 (kcal/mol) = -125.41
S298 (cal/mol*K) = -8.73
G298 (kcal/mol) = -122.80
! Template reaction: Disproportionation ! Estimated using template [Cd_pri_rad;C/H/NdNd_Rrad] for rate rule [Cd_pri_rad;C/H/NdNd_Orad] ! Euclidian distance = 1.0 ! family: Disproportionation S(901)+C3H5(249)=S(491)+C3H6(209) 8.430000e+11 0.000 0.000
2061. C2HO3(898) + C3H7(186) ⇔ S(491) + C3H6(209) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.3+6.3+6.2
Arrhenius(A=(1.526e+06,'m^3/(mol*s)'), n=0, Ea=(-2.3012,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C_rad/H/OneDe;C/H2/Nd_Rrad] for rate rule [C_rad/H/OneDeO;C/H2/Nd_Csrad] Euclidian distance = 1.4142135623730951 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -52.14
S298 (cal/mol*K) = -5.53
G298 (kcal/mol) = -50.50
! Template reaction: Disproportionation ! Estimated using template [C_rad/H/OneDe;C/H2/Nd_Rrad] for rate rule [C_rad/H/OneDeO;C/H2/Nd_Csrad] ! Euclidian distance = 1.4142135623730951 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation C2HO3(898)+C3H7(186)=S(491)+C3H6(209) 1.526000e+12 0.000 -0.550
2062. C2HO3(898) + C3H7(212) ⇔ S(491) + C3H6(209) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.1+6.0+5.9+5.9
Arrhenius(A=(4.84796e+06,'m^3/(mol*s)'), n=-0.233333, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C_sec_rad;Cmethyl_Csrad] for rate rule [C_rad/H/OneDeO;Cmethyl_Csrad] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 6.0 family: Disproportionation""")
H298 (kcal/mol) = -49.49
S298 (cal/mol*K) = -5.25
G298 (kcal/mol) = -47.93
! Template reaction: Disproportionation ! Estimated using template [C_sec_rad;Cmethyl_Csrad] for rate rule [C_rad/H/OneDeO;Cmethyl_Csrad] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 6.0 ! family: Disproportionation C2HO3(898)+C3H7(212)=S(491)+C3H6(209) 4.847957e+12 -0.233 0.000
2063. S(959) ⇔ S(491) + C3H6(209) Retroene
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.6+5.0+6.9+7.9
Arrhenius(A=(5.03649e+09,'s^-1'), n=0.289241, Ea=(106.455,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.016015533849458193, var=0.027743929771675672, Tref=1000.0, N=2, correlation='Root_1R!H->C_N-2R!H->C_N-2NOS->S',), comment="""BM rule fitted to 2 training reactions at node Root_1R!H->C_N-2R!H->C_N-2NOS->S Total Standard Deviation in ln(k): 0.3741589167898476 Exact match found for rate rule [Root_1R!H->C_N-2R!H->C_N-2NOS->S] Euclidian distance = 0 family: Retroene""")
H298 (kcal/mol) = -31.91
S298 (cal/mol*K) = 32.72
G298 (kcal/mol) = -41.66
! Template reaction: Retroene ! Flux pairs: S(959), S(491); S(959), C3H6(209); ! BM rule fitted to 2 training reactions at node Root_1R!H->C_N-2R!H->C_N-2NOS->S ! Total Standard Deviation in ln(k): 0.3741589167898476 ! Exact match found for rate rule [Root_1R!H->C_N-2R!H->C_N-2NOS->S] ! Euclidian distance = 0 ! family: Retroene S(959)=S(491)+C3H6(209) 5.036490e+09 0.289 25.443
2064. S(960) ⇔ S(491) + C3H6(209) Retroene
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.7+4.6+6.8+7.9
Arrhenius(A=(3.29914e+17,'s^-1'), n=-1.73308, Ea=(148.494,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.16692063000437535, var=8.814681701569807, Tref=1000.0, N=65, correlation='Root',), comment="""BM rule fitted to 2 training reactions at node Root Total Standard Deviation in ln(k): 6.371362717619001 Exact match found for rate rule [Root] Euclidian distance = 0 family: Retroene""")
H298 (kcal/mol) = -17.46
S298 (cal/mol*K) = 39.07
G298 (kcal/mol) = -29.10
! Template reaction: Retroene ! Flux pairs: S(960), S(491); S(960), C3H6(209); ! BM rule fitted to 2 training reactions at node Root ! Total Standard Deviation in ln(k): 6.371362717619001 ! Exact match found for rate rule [Root] ! Euclidian distance = 0 ! family: Retroene S(960)=S(491)+C3H6(209) 3.299140e+17 -1.733 35.491
2065. S(961) ⇔ S(491) + C3H6(209) Retroene
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.6+7.9+9.4+10.1
Arrhenius(A=(8.98614e+10,'s^-1'), n=0.382551, Ea=(80.4201,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0799311574974701, var=12.366847956955514, Tref=1000.0, N=34, correlation='Root_N-1R!H->C',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R!H->C Total Standard Deviation in ln(k): 7.250789573970193 Exact match found for rate rule [Root_N-1R!H->C] Euclidian distance = 0 Multiplied by reaction path degeneracy 6.0 family: Retroene""")
H298 (kcal/mol) = -45.04
S298 (cal/mol*K) = 37.06
G298 (kcal/mol) = -56.08
! Template reaction: Retroene ! Flux pairs: S(961), C3H6(209); S(961), S(491); ! BM rule fitted to 2 training reactions at node Root_N-1R!H->C ! Total Standard Deviation in ln(k): 7.250789573970193 ! Exact match found for rate rule [Root_N-1R!H->C] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 6.0 ! family: Retroene S(961)=S(491)+C3H6(209) 8.986140e+10 0.383 19.221
2066. S(962) ⇔ S(491) + C3H6(209) Retroene
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.6+7.6+9.0+9.8
Arrhenius(A=(2.99538e+10,'s^-1'), n=0.382551, Ea=(76.1466,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0799311574974701, var=12.366847956955514, Tref=1000.0, N=34, correlation='Root_N-1R!H->C',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R!H->C Total Standard Deviation in ln(k): 7.250789573970193 Exact match found for rate rule [Root_N-1R!H->C] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Retroene""")
H298 (kcal/mol) = -48.11
S298 (cal/mol*K) = 34.42
G298 (kcal/mol) = -58.37
! Template reaction: Retroene ! Flux pairs: S(962), C3H6(209); S(962), S(491); ! BM rule fitted to 2 training reactions at node Root_N-1R!H->C ! Total Standard Deviation in ln(k): 7.250789573970193 ! Exact match found for rate rule [Root_N-1R!H->C] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Retroene S(962)=S(491)+C3H6(209) 2.995380e+10 0.383 18.199
2067. S(963) ⇔ S(491) + S(491) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -134.45
S298 (cal/mol*K) = 38.84
G298 (kcal/mol) = -146.03
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(963), S(491); S(963), S(491); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(963)=S(491)+S(491) 5.000000e+12 0.000 0.000
2068. S(964) ⇔ S(491) + S(491) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -140.78
S298 (cal/mol*K) = 25.84
G298 (kcal/mol) = -148.48
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(964), S(491); S(964), S(491); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(964)=S(491)+S(491) 5.000000e+12 0.000 0.000
2069. S(965) ⇔ S(491) + S(491) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -191.27
S298 (cal/mol*K) = 24.75
G298 (kcal/mol) = -198.65
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(965), S(491); S(965), S(491); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(965)=S(491)+S(491) 5.000000e+12 0.000 0.000
2070. S(491) + S(491) ⇔ S(966) 2+2_cycloaddition_CO
T/[K] 500100015002000
log10(k/[mole,m,s]) -51.4-23.5-14.0-9.1
Arrhenius(A=(1.1595e-07,'m^3/(mol*s)'), n=3.416, Ea=(514.043,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [CO;mb_CO] for rate rule [CO_Nd2;mb_CO_Nd2] Euclidian distance = 1.4142135623730951 family: 2+2_cycloaddition_CO""")
H298 (kcal/mol) = 122.86
S298 (cal/mol*K) = -54.23
G298 (kcal/mol) = 139.02
! Template reaction: 2+2_cycloaddition_CO ! Flux pairs: S(491), S(966); S(491), S(966); ! Estimated using template [CO;mb_CO] for rate rule [CO_Nd2;mb_CO_Nd2] ! Euclidian distance = 1.4142135623730951 ! family: 2+2_cycloaddition_CO S(491)+S(491)=S(966) 1.159500e-01 3.416 122.859
2071. S(491) + S(491) ⇔ S(967) 2+2_cycloaddition_CO
T/[K] 500100015002000
log10(k/[mole,m,s]) -33.7-14.7-8.1-4.6
Arrhenius(A=(1.1595e-07,'m^3/(mol*s)'), n=3.416, Ea=(344.057,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [CO;doublebond] for rate rule [CO_Nd2;mb_OC_Nd2] Euclidian distance = 2.23606797749979 family: 2+2_cycloaddition_CO""")
H298 (kcal/mol) = 82.23
S298 (cal/mol*K) = -43.63
G298 (kcal/mol) = 95.23
! Template reaction: 2+2_cycloaddition_CO ! Flux pairs: S(491), S(967); S(491), S(967); ! Estimated using template [CO;doublebond] for rate rule [CO_Nd2;mb_OC_Nd2] ! Euclidian distance = 2.23606797749979 ! family: 2+2_cycloaddition_CO S(491)+S(491)=S(967) 1.159500e-01 3.416 82.232
2072. C2HO3(898) + S(900) ⇔ S(491) + S(491) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.4+6.4+6.4
Arrhenius(A=(2.35e+12,'cm^3/(mol*s)','*|/',5), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [C_sec_rad;O_Csrad] for rate rule [C_rad/H/OneDeO;O_Csrad] Euclidian distance = 2.0 family: Disproportionation""")
H298 (kcal/mol) = -94.68
S298 (cal/mol*K) = -9.09
G298 (kcal/mol) = -91.97
! Template reaction: Disproportionation ! Flux pairs: C2HO3(898), S(491); S(900), S(491); ! Estimated using template [C_sec_rad;O_Csrad] for rate rule [C_rad/H/OneDeO;O_Csrad] ! Euclidian distance = 2.0 ! family: Disproportionation C2HO3(898)+S(900)=S(491)+S(491) 2.350000e+12 0.000 0.000
2073. C2HO3(898) + S(901) ⇔ S(491) + S(491) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.5+6.4+6.3+6.3
Arrhenius(A=(2.56e+07,'m^3/(mol*s)'), n=-0.35, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C_sec_rad;C/H/NdNd_Rrad] for rate rule [C_rad/H/OneDeO;C/H/NdNd_Orad] Euclidian distance = 2.23606797749979 family: Disproportionation""")
H298 (kcal/mol) = -99.44
S298 (cal/mol*K) = -7.39
G298 (kcal/mol) = -97.23
! Template reaction: Disproportionation ! Estimated using template [C_sec_rad;C/H/NdNd_Rrad] for rate rule [C_rad/H/OneDeO;C/H/NdNd_Orad] ! Euclidian distance = 2.23606797749979 ! family: Disproportionation C2HO3(898)+S(901)=S(491)+S(491) 2.560000e+13 -0.350 0.000
2074. S(968) ⇔ S(491) + S(491) Retroene
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.0+11.9+11.7+11.6
Arrhenius(A=(3.29914e+17,'s^-1'), n=-1.73308, Ea=(8.35683,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.16692063000437535, var=8.814681701569807, Tref=1000.0, N=65, correlation='Root',), comment="""BM rule fitted to 2 training reactions at node Root Total Standard Deviation in ln(k): 6.371362717619001 Exact match found for rate rule [Root] Euclidian distance = 0 family: Retroene""")
H298 (kcal/mol) = -153.98
S298 (cal/mol*K) = 26.65
G298 (kcal/mol) = -161.92
! Template reaction: Retroene ! Flux pairs: S(968), S(491); S(968), S(491); ! BM rule fitted to 2 training reactions at node Root ! Total Standard Deviation in ln(k): 6.371362717619001 ! Exact match found for rate rule [Root] ! Euclidian distance = 0 ! family: Retroene S(968)=S(491)+S(491) 3.299140e+17 -1.733 1.997
2075. S(969) ⇔ S(491) + S(491) Retroene
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.4+9.6+10.2+10.4
Arrhenius(A=(3.29914e+17,'s^-1'), n=-1.73308, Ea=(52.1572,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.16692063000437535, var=8.814681701569807, Tref=1000.0, N=65, correlation='Root',), comment="""BM rule fitted to 2 training reactions at node Root Total Standard Deviation in ln(k): 6.371362717619001 Exact match found for rate rule [Root] Euclidian distance = 0 family: Retroene""")
H298 (kcal/mol) = -85.64
S298 (cal/mol*K) = 32.32
G298 (kcal/mol) = -95.28
! Template reaction: Retroene ! Flux pairs: S(969), S(491); S(969), S(491); ! BM rule fitted to 2 training reactions at node Root ! Total Standard Deviation in ln(k): 6.371362717619001 ! Exact match found for rate rule [Root] ! Euclidian distance = 0 ! family: Retroene S(969)=S(491)+S(491) 3.299140e+17 -1.733 12.466
2078. S(144) ⇔ S(970) Intra_Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.7+9.3+10.6+11.3
Arrhenius(A=(2.9748e+09,'s^-1'), n=1.045, Ea=(63.4002,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [R3radExo;Y_rad;XH_Rrad] Euclidian distance = 0 Multiplied by reaction path degeneracy 4.0 family: Intra_Disproportionation""")
H298 (kcal/mol) = -86.50
S298 (cal/mol*K) = -5.06
G298 (kcal/mol) = -84.99
! Template reaction: Intra_Disproportionation ! Flux pairs: S(144), S(970); ! Estimated using an average for rate rule [R3radExo;Y_rad;XH_Rrad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 4.0 ! family: Intra_Disproportionation S(144)=S(970) 2.974800e+09 1.045 15.153
2079. S(971) ⇔ S(144) Intra_Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.2+11.6+12.0+12.3
Arrhenius(A=(1.949e+11,'s^-1'), n=0.486, Ea=(22.8614,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [R2radExo;Y_rad;XH_Rrad] Euclidian distance = 0 family: Intra_Disproportionation""")
H298 (kcal/mol) = -86.82
S298 (cal/mol*K) = -12.43
G298 (kcal/mol) = -83.12
! Template reaction: Intra_Disproportionation ! Flux pairs: S(971), S(144); ! Estimated using an average for rate rule [R2radExo;Y_rad;XH_Rrad] ! Euclidian distance = 0 ! family: Intra_Disproportionation S(971)=S(144) 1.949000e+11 0.486 5.464
2080. S(144) ⇔ S(972) Intra_R_Add_Endocyclic
T/[K] 500100015002000
log10(k/[mole,m,s]) -21.5-4.2+1.6+4.5
Arrhenius(A=(2.29014e+11,'s^-1'), n=0.514092, Ea=(327.998,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R3_linear;multiplebond_intra;radadd_intra] for rate rule [R3_CO;carbonyl_intra_Nd;radadd_intra_O] Euclidian distance = 2.449489742783178 family: Intra_R_Add_Endocyclic""")
H298 (kcal/mol) = 78.39
S298 (cal/mol*K) = 0.49
G298 (kcal/mol) = 78.25
! Template reaction: Intra_R_Add_Endocyclic ! Flux pairs: S(144), S(972); ! Estimated using template [R3_linear;multiplebond_intra;radadd_intra] for rate rule [R3_CO;carbonyl_intra_Nd;radadd_intra_O] ! Euclidian distance = 2.449489742783178 ! family: Intra_R_Add_Endocyclic S(144)=S(972) 2.290140e+11 0.514 78.393
2081. S(144) ⇔ S(498) Intra_R_Add_Endocyclic
T/[K] 500100015002000
log10(k/[mole,m,s]) -22.9-5.3+0.5+3.5
Arrhenius(A=(3.006e+11,'s^-1'), n=0.221, Ea=(334.811,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [R4_S_CO;carbonyl_intra;radadd_intra_O] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Intra_R_Add_Endocyclic""")
H298 (kcal/mol) = 80.02
S298 (cal/mol*K) = -2.66
G298 (kcal/mol) = 80.81
! Template reaction: Intra_R_Add_Endocyclic ! Flux pairs: S(144), S(498); ! Estimated using an average for rate rule [R4_S_CO;carbonyl_intra;radadd_intra_O] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Intra_R_Add_Endocyclic S(144)=S(498) 3.006000e+11 0.221 80.022
2082. S(144) ⇔ S(734) Intra_R_Add_Exocyclic
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.1+6.5+8.7+9.8
Arrhenius(A=(7.785e+11,'s^-1'), n=0.342, Ea=(123.519,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R4_S;multiplebond_intra;radadd_intra_O] for rate rule [R4_S_CO;carbonylbond_intra;radadd_intra_O] Euclidian distance = 1.4142135623730951 family: Intra_R_Add_Exocyclic""")
H298 (kcal/mol) = 29.52
S298 (cal/mol*K) = -0.43
G298 (kcal/mol) = 29.65
! Template reaction: Intra_R_Add_Exocyclic ! Flux pairs: S(144), S(734); ! Estimated using template [R4_S;multiplebond_intra;radadd_intra_O] for rate rule [R4_S_CO;carbonylbond_intra;radadd_intra_O] ! Euclidian distance = 1.4142135623730951 ! family: Intra_R_Add_Exocyclic S(144)=S(734) 7.785000e+11 0.342 29.522
2083. H(6) + C2HO3(153) ⇔ S(144) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.4+6.1+6.8+7.2
Arrhenius(A=(4.7355,'m^3/(mol*s)'), n=2.14, Ea=(19.6648,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [CO-DeH_O;HJ] Euclidian distance = 0 family: R_Addition_MultipleBond""")
H298 (kcal/mol) = -28.11
S298 (cal/mol*K) = -24.81
G298 (kcal/mol) = -20.71
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C2HO3(153), S(144); H(6), S(144); ! Estimated using an average for rate rule [CO-DeH_O;HJ] ! Euclidian distance = 0 ! family: R_Addition_MultipleBond H(6)+C2HO3(153)=S(144) 4.735504e+06 2.140 4.700
2084. CO2(115) + CH2O(25) ⇔ S(144) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.1+2.3+3.5+4.1
Arrhenius(A=(225.36,'m^3/(mol*s)'), n=0.996465, Ea=(58.8821,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [CO-HH_O;CJ] Euclidian distance = 0 family: R_Addition_MultipleBond""")
H298 (kcal/mol) = -9.42
S298 (cal/mol*K) = -35.47
G298 (kcal/mol) = 1.15
! Template reaction: R_Addition_MultipleBond ! Flux pairs: CH2O(25), S(144); CO2(115), S(144); ! Estimated using an average for rate rule [CO-HH_O;CJ] ! Euclidian distance = 0 ! family: R_Addition_MultipleBond CO2(115)+CH2O(25)=S(144) 2.253595e+08 0.996 14.073
2086. CO2(115) + CH2O(26) ⇔ S(144) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.7+6.7+6.7+6.7
Arrhenius(A=(4.65276e+06,'m^3/(mol*s)'), n=-1.19345e-07, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=1.53321347418e-07, var=0.780952341849, Tref=1000.0, N=5, correlation='Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-2R-R',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-2R-R Total Standard Deviation in ln(k): 1.77161500365 Exact match found for rate rule [Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-2R-R] Euclidian distance = 0 family: R_Recombination""")
H298 (kcal/mol) = -82.20
S298 (cal/mol*K) = -42.73
G298 (kcal/mol) = -69.47
! Template reaction: R_Recombination ! Flux pairs: CH2O(26), S(144); CO2(115), S(144); ! BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-2R-R ! Total Standard Deviation in ln(k): 1.77161500365 ! Exact match found for rate rule [Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-2R-R] ! Euclidian distance = 0 ! family: R_Recombination CO2(115)+CH2O(26)=S(144) 4.652760e+12 -0.000 0.000
2087. H(6) + C2HO3(973) ⇔ S(144) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.3+7.4+7.4+7.5
Arrhenius(A=(2.80515e+06,'m^3/(mol*s)'), n=0.314888, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.1368631905, Tref=1000.0, N=1, correlation='Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_2CNO->O_N-3R!H->O',), comment="""BM rule fitted to 2 training reactions at node Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_2CNO->O_N-3R!H->O Total Standard Deviation in ln(k): 11.5401827615 Exact match found for rate rule [Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_2CNO->O_N-3R!H->O] Euclidian distance = 0 family: R_Recombination""")
H298 (kcal/mol) = -54.98
S298 (cal/mol*K) = -21.51
G298 (kcal/mol) = -48.58
! Template reaction: R_Recombination ! Flux pairs: C2HO3(973), S(144); H(6), S(144); ! BM rule fitted to 2 training reactions at node Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_2CNO->O_N-3R!H->O ! Total Standard Deviation in ln(k): 11.5401827615 ! Exact match found for rate rule [Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_2CNO->O_N-3R!H->O] ! Euclidian distance = 0 ! family: R_Recombination H(6)+C2HO3(973)=S(144) 2.805150e+12 0.315 0.000
2088. S(144) ⇔ S(974) intra_H_migration
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.0+7.2+9.3+10.4
Arrhenius(A=(2.33814e+11,'s^-1'), n=0.632482, Ea=(115.826,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [R2H_S;Y_rad_out;Cs_H_out_H/OneDe] + [R2H_S;O_rad_out;Cs_H_out_1H] for rate rule [R2H_S;O_rad_out;Cs_H_out_H/OneDe] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: intra_H_migration""")
H298 (kcal/mol) = -30.60
S298 (cal/mol*K) = -6.70
G298 (kcal/mol) = -28.61
! Template reaction: intra_H_migration ! Flux pairs: S(144), S(974); ! Estimated using average of templates [R2H_S;Y_rad_out;Cs_H_out_H/OneDe] + [R2H_S;O_rad_out;Cs_H_out_1H] for rate rule ! [R2H_S;O_rad_out;Cs_H_out_H/OneDe] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: intra_H_migration S(144)=S(974) 2.338141e+11 0.632 27.683
2089. S(144) ⇔ S(975) intra_H_migration
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.7+7.0+9.2+10.4
Arrhenius(A=(1.19965e+08,'s^-1'), n=1.57622, Ea=(111.045,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [R3H_SS;O_rad_out;XH_out] Euclidian distance = 0 Multiplied by reaction path degeneracy 4.0 family: intra_H_migration""")
H298 (kcal/mol) = -30.60
S298 (cal/mol*K) = -6.70
G298 (kcal/mol) = -28.61
! Template reaction: intra_H_migration ! Flux pairs: S(144), S(975); ! Estimated using an average for rate rule [R3H_SS;O_rad_out;XH_out] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 4.0 ! family: intra_H_migration S(144)=S(975) 1.199645e+08 1.576 26.540 DUPLICATE
2090. S(975) ⇔ S(144) ketoenol
T/[K] 500100015002000
log10(k/[mole,m,s]) -3.6+4.5+7.5+9.0
Arrhenius(A=(1290.48,'s^-1'), n=2.90375, Ea=(139.674,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [R_ROR;R1_doublebond;R2_doublebond;R_O_H] Euclidian distance = 0 family: ketoenol""")
H298 (kcal/mol) = 30.60
S298 (cal/mol*K) = 6.70
G298 (kcal/mol) = 28.61
! Template reaction: ketoenol ! Flux pairs: S(975), S(144); ! Estimated using an average for rate rule [R_ROR;R1_doublebond;R2_doublebond;R_O_H] ! Euclidian distance = 0 ! family: ketoenol S(975)=S(144) 1.290484e+03 2.904 33.383 DUPLICATE
2092. H(6) + CHO(976) ⇔ CH2O(26) Birad_R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+7.0+7.0+7.0
Arrhenius(A=(1e+07,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [H_rad;Birad] Euclidian distance = 0 family: Birad_R_Recombination""")
H298 (kcal/mol) = -109.26
S298 (cal/mol*K) = -26.70
G298 (kcal/mol) = -101.31
! Template reaction: Birad_R_Recombination ! Flux pairs: H(6), CH2O(26); CHO(976), CH2O(26); ! Estimated using an average for rate rule [H_rad;Birad] ! Euclidian distance = 0 ! family: Birad_R_Recombination H(6)+CHO(976)=CH2O(26) 1.000000e+13 0.000 0.000
2093. HO2(7) + CHO(976) ⇔ oxygen(2) + CH2O(26) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.4+5.1+4.9+4.9
Arrhenius(A=(49497.5,'m^3/(mol*s)'), n=0, Ea=(-6.8513,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Orad_O_H;Y_rad_birad_trirad_quadrad] for rate rule [Orad_O_H;Y_1centerbirad] Euclidian distance = 1.0 family: H_Abstraction""")
H298 (kcal/mol) = -57.59
S298 (cal/mol*K) = -4.99
G298 (kcal/mol) = -56.10
! Template reaction: H_Abstraction ! Flux pairs: HO2(7), oxygen(2); CHO(976), CH2O(26); ! Estimated using template [Orad_O_H;Y_rad_birad_trirad_quadrad] for rate rule [Orad_O_H;Y_1centerbirad] ! Euclidian distance = 1.0 ! family: H_Abstraction HO2(7)+CHO(976)=oxygen(2)+CH2O(26) 4.949747e+10 0.000 -1.637
2094. oxygen(2) + CH2O(26) ⇔ CH2O3(38) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.2+3.4+4.4+5.0
Arrhenius(A=(212954,'m^3/(mol*s)'), n=0.348287, Ea=(57.7377,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.0108230153501, var=2.70964383578, Tref=1000.0, N=19, correlation='Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R Total Standard Deviation in ln(k): 3.32718707999 Exact match found for rate rule [Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: R_Recombination Ea raised from 52.8 to 57.7 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 12.55
S298 (cal/mol*K) = -35.16
G298 (kcal/mol) = 23.03
! Template reaction: R_Recombination ! Flux pairs: CH2O(26), CH2O3(38); oxygen(2), CH2O3(38); ! BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R ! Total Standard Deviation in ln(k): 3.32718707999 ! Exact match found for rate rule [Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: R_Recombination ! Ea raised from 52.8 to 57.7 kJ/mol to match endothermicity of reaction. oxygen(2)+CH2O(26)=CH2O3(38) 2.129540e+11 0.348 13.800
2095. oxygen(2) + CH2O(26) ⇔ CH2O3(39) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.3+6.4+6.4+6.5
Arrhenius(A=(212954,'m^3/(mol*s)'), n=0.348287, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.0108230153501, var=2.70964383578, Tref=1000.0, N=19, correlation='Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R Total Standard Deviation in ln(k): 3.32718707999 Exact match found for rate rule [Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: R_Recombination""")
H298 (kcal/mol) = -33.94
S298 (cal/mol*K) = -37.57
G298 (kcal/mol) = -22.75
! Template reaction: R_Recombination ! Flux pairs: CH2O(26), CH2O3(39); oxygen(2), CH2O3(39); ! BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R ! Total Standard Deviation in ln(k): 3.32718707999 ! Exact match found for rate rule [Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: R_Recombination oxygen(2)+CH2O(26)=CH2O3(39) 2.129540e+11 0.348 0.000
2096. CHO(976) + methane(1) ⇔ CH2O(26) + CH3(5) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.8+4.4+5.7+6.4
Arrhenius(A=(200651,'m^3/(mol*s)'), n=0.833333, Ea=(64.9405,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C_methane;Y_1centerbirad] Euclidian distance = 0 Multiplied by reaction path degeneracy 4.0 family: H_Abstraction""")
H298 (kcal/mol) = -4.45
S298 (cal/mol*K) = 2.62
G298 (kcal/mol) = -5.23
! Template reaction: H_Abstraction ! Flux pairs: methane(1), CH3(5); CHO(976), CH2O(26); ! Estimated using an average for rate rule [C_methane;Y_1centerbirad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 4.0 ! family: H_Abstraction CHO(976)+methane(1)=CH2O(26)+CH3(5) 2.006512e+11 0.833 15.521
2097. CH2O(26) + CH3(5) ⇔ C2H5O(41) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+7.1+7.1+7.1
Arrhenius(A=(1.21e+07,'m^3/(mol*s)'), n=-1.37127e-07, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.1368631905, Tref=1000.0, N=1, correlation='Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_2R->C_N-3R!H->O',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_2R->C_N-3R!H->O Total Standard Deviation in ln(k): 11.5401827615 Exact match found for rate rule [Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_2R->C_N-3R!H->O] Euclidian distance = 0 family: R_Recombination""")
H298 (kcal/mol) = -80.91
S298 (cal/mol*K) = -38.72
G298 (kcal/mol) = -69.37
! Template reaction: R_Recombination ! Flux pairs: CH2O(26), C2H5O(41); CH3(5), C2H5O(41); ! BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_2R->C_N-3R!H->O ! Total Standard Deviation in ln(k): 11.5401827615 ! Exact match found for rate rule [Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_2R->C_N-3R!H->O] ! Euclidian distance = 0 ! family: R_Recombination CH2O(26)+CH3(5)=C2H5O(41) 1.210000e+13 -0.000 0.000
2098. CH2O(26) + CH3(5) ⇔ C2H5O(42) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+7.1+7.1+7.1
Arrhenius(A=(1.21e+07,'m^3/(mol*s)'), n=-1.37127e-07, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.1368631905, Tref=1000.0, N=1, correlation='Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_2R->C_N-3R!H->O',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_2R->C_N-3R!H->O Total Standard Deviation in ln(k): 11.5401827615 Exact match found for rate rule [Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_2R->C_N-3R!H->O] Euclidian distance = 0 family: R_Recombination""")
H298 (kcal/mol) = -85.86
S298 (cal/mol*K) = -37.84
G298 (kcal/mol) = -74.58
! Template reaction: R_Recombination ! Flux pairs: CH2O(26), C2H5O(42); CH3(5), C2H5O(42); ! BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_2R->C_N-3R!H->O ! Total Standard Deviation in ln(k): 11.5401827615 ! Exact match found for rate rule [Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_2R->C_N-3R!H->O] ! Euclidian distance = 0 ! family: R_Recombination CH2O(26)+CH3(5)=C2H5O(42) 1.210000e+13 -0.000 0.000
2099. OO(11) + CHO(976) ⇔ HO2(7) + CH2O(26) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.1+4.4+5.2+5.7
Arrhenius(A=(14.197,'m^3/(mol*s)'), n=1.66084, Ea=(34.0664,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [O/H/NonDeO;Y_1centerbirad] + [H2O2;Y_rad_birad_trirad_quadrad] for rate rule [H2O2;Y_1centerbirad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: H_Abstraction""")
H298 (kcal/mol) = -24.13
S298 (cal/mol*K) = -0.20
G298 (kcal/mol) = -24.07
! Template reaction: H_Abstraction ! Flux pairs: OO(11), HO2(7); CHO(976), CH2O(26); ! Estimated using average of templates [O/H/NonDeO;Y_1centerbirad] + [H2O2;Y_rad_birad_trirad_quadrad] for rate rule [H2O2;Y_1centerbirad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: H_Abstraction OO(11)+CHO(976)=HO2(7)+CH2O(26) 1.419702e+07 1.661 8.142
2100. HO2(7) + CH2O(26) ⇔ CH3O3(45) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.0+6.1+6.1+6.2
Arrhenius(A=(106477,'m^3/(mol*s)'), n=0.348287, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.0108230153501, var=2.70964383578, Tref=1000.0, N=19, correlation='Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R Total Standard Deviation in ln(k): 3.32718707999 Exact match found for rate rule [Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R] Euclidian distance = 0 family: R_Recombination""")
H298 (kcal/mol) = -23.97
S298 (cal/mol*K) = -41.09
G298 (kcal/mol) = -11.72
! Template reaction: R_Recombination ! Flux pairs: CH2O(26), CH3O3(45); HO2(7), CH3O3(45); ! BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R ! Total Standard Deviation in ln(k): 3.32718707999 ! Exact match found for rate rule [Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R] ! Euclidian distance = 0 ! family: R_Recombination HO2(7)+CH2O(26)=CH3O3(45) 1.064770e+11 0.348 0.000
2101. HO2(7) + CH2O(26) ⇔ CH3O3(46) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.0+6.1+6.1+6.2
Arrhenius(A=(106477,'m^3/(mol*s)'), n=0.348287, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.0108230153501, var=2.70964383578, Tref=1000.0, N=19, correlation='Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R Total Standard Deviation in ln(k): 3.32718707999 Exact match found for rate rule [Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R] Euclidian distance = 0 family: R_Recombination""")
H298 (kcal/mol) = -70.47
S298 (cal/mol*K) = -43.51
G298 (kcal/mol) = -57.50
! Template reaction: R_Recombination ! Flux pairs: CH2O(26), CH3O3(46); HO2(7), CH3O3(46); ! BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R ! Total Standard Deviation in ln(k): 3.32718707999 ! Exact match found for rate rule [Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R] ! Euclidian distance = 0 ! family: R_Recombination HO2(7)+CH2O(26)=CH3O3(46) 1.064770e+11 0.348 0.000
2102. OH(D)(9) + CH2O(26) ⇔ H2O(35) + CHO(976) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.8+7.8+7.8+7.8
Arrhenius(A=(6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Estimated using template [Xrad_H;O_pri_rad] for rate rule [C_rad_H;O_pri_rad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: H_Abstraction""")
H298 (kcal/mol) = -9.50
S298 (cal/mol*K) = 0.40
G298 (kcal/mol) = -9.62
! Template reaction: H_Abstraction ! Flux pairs: OH(D)(9), H2O(35); CH2O(26), CHO(976); ! Estimated using template [Xrad_H;O_pri_rad] for rate rule [C_rad_H;O_pri_rad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: H_Abstraction OH(D)(9)+CH2O(26)=H2O(35)+CHO(976) 6.000000e+13 0.000 0.000
2103. OH(D)(9) + CH2O(26) ⇔ CH3O2(27) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.3+7.3+7.3+7.3
Arrhenius(A=(2e+07,'m^3/(mol*s)'), n=1.78837e-07, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.1368631905, Tref=1000.0, N=1, correlation='Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_N-2R->C_N-3R!H->N_2OS->O',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_N-2R->C_N-3R!H->N_2OS->O Total Standard Deviation in ln(k): 11.5401827615 Exact match found for rate rule [Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_N-2R->C_N-3R!H->N_2OS->O] Euclidian distance = 0 family: R_Recombination""")
H298 (kcal/mol) = -96.69
S298 (cal/mol*K) = -39.14
G298 (kcal/mol) = -85.02
! Template reaction: R_Recombination ! Flux pairs: CH2O(26), CH3O2(27); OH(D)(9), CH3O2(27); ! BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_N-2R->C_N-3R!H->N_2OS->O ! Total Standard Deviation in ln(k): 11.5401827615 ! Exact match found for rate rule [Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_N-2R->C_N-3R!H->N_2OS->O] ! Euclidian distance = 0 ! family: R_Recombination OH(D)(9)+CH2O(26)=CH3O2(27) 2.000000e+13 0.000 0.000
2104. CHO(976) + CH3O(36) ⇔ CH2O(25) + CH2O(26) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+7.0+7.0+7.0
Arrhenius(A=(1.04587e+07,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Y_1centerbirad;O_Csrad] Euclidian distance = 0 family: Disproportionation""")
H298 (kcal/mol) = -77.78
S298 (cal/mol*K) = -6.02
G298 (kcal/mol) = -75.99
! Template reaction: Disproportionation ! Flux pairs: CHO(976), CH2O(26); CH3O(36), CH2O(25); ! Estimated using an average for rate rule [Y_1centerbirad;O_Csrad] ! Euclidian distance = 0 ! family: Disproportionation CHO(976)+CH3O(36)=CH2O(25)+CH2O(26) 1.045868e+13 0.000 0.000
2105. CHO(976) + CH3O(17) ⇔ CH2O(25) + CH2O(26) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.8+7.8+7.9+7.9
Arrhenius(A=(4.47038e+06,'m^3/(mol*s)'), n=0.375, Ea=(-0.93094,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Y_rad_birad_trirad_quadrad;Cmethyl_Orad] + [Y_1centerbirad;Cmethyl_Rrad] for rate rule [Y_1centerbirad;Cmethyl_Orad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 3.0 family: Disproportionation""")
H298 (kcal/mol) = -85.54
S298 (cal/mol*K) = -5.64
G298 (kcal/mol) = -83.86
! Template reaction: Disproportionation ! Estimated using average of templates [Y_rad_birad_trirad_quadrad;Cmethyl_Orad] + [Y_1centerbirad;Cmethyl_Rrad] for rate rule ! [Y_1centerbirad;Cmethyl_Orad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 3.0 ! family: Disproportionation CHO(976)+CH3O(17)=CH2O(25)+CH2O(26) 4.470382e+12 0.375 -0.222
2106. CH2O(25) + CH2O(26) ⇔ C2H4O2(54) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.0+5.4+6.5+7.1
Arrhenius(A=(2330,'cm^3/(mol*s)'), n=3.17, Ea=(28.0328,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [Od_CO-HH;YJ] for rate rule [Od_CO-HH;CJ] Euclidian distance = 1.0 family: R_Addition_MultipleBond""")
H298 (kcal/mol) = -11.31
S298 (cal/mol*K) = -38.43
G298 (kcal/mol) = 0.14
! Template reaction: R_Addition_MultipleBond ! Flux pairs: CH2O(26), C2H4O2(54); CH2O(25), C2H4O2(54); ! Estimated using template [Od_CO-HH;YJ] for rate rule [Od_CO-HH;CJ] ! Euclidian distance = 1.0 ! family: R_Addition_MultipleBond CH2O(25)+CH2O(26)=C2H4O2(54) 2.330000e+03 3.170 6.700
2107. CH2O(25) + CH2O(26) ⇔ C2H4O2(53) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.1+2.3+3.5+4.1
Arrhenius(A=(225.36,'m^3/(mol*s)'), n=0.996465, Ea=(58.8821,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [CO-HH_O;CJ] Euclidian distance = 0 family: R_Addition_MultipleBond""")
H298 (kcal/mol) = -8.74
S298 (cal/mol*K) = -33.52
G298 (kcal/mol) = 1.24
! Template reaction: R_Addition_MultipleBond ! Flux pairs: CH2O(26), C2H4O2(53); CH2O(25), C2H4O2(53); ! Estimated using an average for rate rule [CO-HH_O;CJ] ! Euclidian distance = 0 ! family: R_Addition_MultipleBond CH2O(25)+CH2O(26)=C2H4O2(53) 2.253595e+08 0.996 14.073
2108. CHO(976) + CH2O3(76) ⇔ CHO3(63) + CH2O(26) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+7.0+7.0+7.0
Arrhenius(A=(1.04587e+07,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Y_1centerbirad;O_Csrad] Euclidian distance = 0 family: Disproportionation""")
H298 (kcal/mol) = -105.36
S298 (cal/mol*K) = -6.90
G298 (kcal/mol) = -103.31
! Template reaction: Disproportionation ! Flux pairs: CHO(976), CH2O(26); CH2O3(76), CHO3(63); ! Estimated using an average for rate rule [Y_1centerbirad;O_Csrad] ! Euclidian distance = 0 ! family: Disproportionation CHO(976)+CH2O3(76)=CHO3(63)+CH2O(26) 1.045868e+13 0.000 0.000
2109. CHO(976) + CH2O3(39) ⇔ CHO3(63) + CH2O(26) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.6+6.6+6.6+6.6
Arrhenius(A=(3.62e+06,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_1centerbirad;C/H2/Nd_Rrad] for rate rule [Y_1centerbirad;C/H2/Nd_Orad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -113.97
S298 (cal/mol*K) = -3.48
G298 (kcal/mol) = -112.93
! Template reaction: Disproportionation ! Estimated using template [Y_1centerbirad;C/H2/Nd_Rrad] for rate rule [Y_1centerbirad;C/H2/Nd_Orad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation CHO(976)+CH2O3(39)=CHO3(63)+CH2O(26) 3.620000e+12 0.000 0.000
2110. CHO(976) + CH2O3(65) ⇔ CHO3(63) + CH2O(26) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.9+5.9+6.2+6.4
Arrhenius(A=(8.7e+12,'cm^3/(mol*s)'), n=0, Ea=(19.874,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [O/H/NonDeO;Y_1centerbirad] Euclidian distance = 0 family: H_Abstraction""")
H298 (kcal/mol) = -10.93
S298 (cal/mol*K) = 0.94
G298 (kcal/mol) = -11.21
! Template reaction: H_Abstraction ! Flux pairs: CH2O3(65), CHO3(63); CHO(976), CH2O(26); ! Estimated using an average for rate rule [O/H/NonDeO;Y_1centerbirad] ! Euclidian distance = 0 ! family: H_Abstraction CHO(976)+CH2O3(65)=CHO3(63)+CH2O(26) 8.700000e+12 0.000 4.750
2111. CHO3(63) + CH2O(26) ⇔ C2H3O4(93) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.3+4.2+5.7+6.4
Arrhenius(A=(4000,'m^3/(mol*s)'), n=1.39, Ea=(67.6725,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Od_CO-NdH;YJ] for rate rule [Od_CO-NdH;CJ] Euclidian distance = 1.0 family: R_Addition_MultipleBond Ea raised from 66.0 to 67.7 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 15.78
S298 (cal/mol*K) = -38.24
G298 (kcal/mol) = 27.17
! Template reaction: R_Addition_MultipleBond ! Flux pairs: CH2O(26), C2H3O4(93); CHO3(63), C2H3O4(93); ! Estimated using template [Od_CO-NdH;YJ] for rate rule [Od_CO-NdH;CJ] ! Euclidian distance = 1.0 ! family: R_Addition_MultipleBond ! Ea raised from 66.0 to 67.7 kJ/mol to match endothermicity of reaction. CHO3(63)+CH2O(26)=C2H3O4(93) 4.000000e+09 1.390 16.174
2112. CHO3(63) + CH2O(26) ⇔ C2H3O4(92) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.5+1.4+2.9+3.6
Arrhenius(A=(6.87291,'m^3/(mol*s)'), n=1.39198, Ea=(68.2859,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [CO_O;CJ] + [CO-NdH_O;YJ] for rate rule [CO-NdH_O;CJ] Euclidian distance = 1.0 family: R_Addition_MultipleBond Ea raised from 66.2 to 68.3 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 15.81
S298 (cal/mol*K) = -29.75
G298 (kcal/mol) = 24.68
! Template reaction: R_Addition_MultipleBond ! Flux pairs: CH2O(26), C2H3O4(92); CHO3(63), C2H3O4(92); ! Estimated using average of templates [CO_O;CJ] + [CO-NdH_O;YJ] for rate rule [CO-NdH_O;CJ] ! Euclidian distance = 1.0 ! family: R_Addition_MultipleBond ! Ea raised from 66.2 to 68.3 kJ/mol to match endothermicity of reaction. CHO3(63)+CH2O(26)=C2H3O4(92) 6.872907e+06 1.392 16.321
2113. CHO3(63) + CH2O(26) ⇔ C2H3O4(98) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.0+6.1+6.1+6.2
Arrhenius(A=(106477,'m^3/(mol*s)'), n=0.348287, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.0108230153501, var=2.70964383578, Tref=1000.0, N=19, correlation='Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R Total Standard Deviation in ln(k): 3.32718707999 Exact match found for rate rule [Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R] Euclidian distance = 0 family: R_Recombination""")
H298 (kcal/mol) = -37.17
S298 (cal/mol*K) = -42.23
G298 (kcal/mol) = -24.59
! Template reaction: R_Recombination ! Flux pairs: CH2O(26), C2H3O4(98); CHO3(63), C2H3O4(98); ! BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R ! Total Standard Deviation in ln(k): 3.32718707999 ! Exact match found for rate rule [Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R] ! Euclidian distance = 0 ! family: R_Recombination CHO3(63)+CH2O(26)=C2H3O4(98) 1.064770e+11 0.348 0.000
2114. CHO3(63) + CH2O(26) ⇔ C2H3O4(99) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.0+6.1+6.1+6.2
Arrhenius(A=(106477,'m^3/(mol*s)'), n=0.348287, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.0108230153501, var=2.70964383578, Tref=1000.0, N=19, correlation='Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R Total Standard Deviation in ln(k): 3.32718707999 Exact match found for rate rule [Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R] Euclidian distance = 0 family: R_Recombination""")
H298 (kcal/mol) = -83.67
S298 (cal/mol*K) = -44.65
G298 (kcal/mol) = -70.36
! Template reaction: R_Recombination ! Flux pairs: CH2O(26), C2H3O4(99); CHO3(63), C2H3O4(99); ! BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R ! Total Standard Deviation in ln(k): 3.32718707999 ! Exact match found for rate rule [Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R] ! Euclidian distance = 0 ! family: R_Recombination CHO3(63)+CH2O(26)=C2H3O4(99) 1.064770e+11 0.348 0.000
2115. CHO(976) + CHO2(133) ⇔ CO2(114) + CH2O(26) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+6.9+7.0+7.1
Arrhenius(A=(163881,'m^3/(mol*s)'), n=0.5625, Ea=(-0.56484,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_1centerbirad;O_Rrad] for rate rule [Y_1centerbirad;O_COrad] Euclidian distance = 1.0 family: Disproportionation""")
H298 (kcal/mol) = -109.75
S298 (cal/mol*K) = -8.57
G298 (kcal/mol) = -107.20
! Template reaction: Disproportionation ! Flux pairs: CHO(976), CH2O(26); CHO2(133), CO2(114); ! Estimated using template [Y_1centerbirad;O_Rrad] for rate rule [Y_1centerbirad;O_COrad] ! Euclidian distance = 1.0 ! family: Disproportionation CHO(976)+CHO2(133)=CO2(114)+CH2O(26) 1.638813e+11 0.562 -0.135
2116. CHO(976) + CHO2(70) ⇔ CO2(114) + CH2O(26) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+6.9+7.0+7.1
Arrhenius(A=(69256.1,'m^3/(mol*s)'), n=0.677083, Ea=(-0.978591,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_1centerbirad;XH_s_Rrad] for rate rule [Y_1centerbirad;COpri_Orad] Euclidian distance = 2.0 family: Disproportionation""")
H298 (kcal/mol) = -113.00
S298 (cal/mol*K) = -7.20
G298 (kcal/mol) = -110.85
! Template reaction: Disproportionation ! Estimated using template [Y_1centerbirad;XH_s_Rrad] for rate rule [Y_1centerbirad;COpri_Orad] ! Euclidian distance = 2.0 ! family: Disproportionation CHO(976)+CHO2(70)=CO2(114)+CH2O(26) 6.925605e+10 0.677 -0.234
2117. CO2(114) + CH2O(26) ⇔ S(145) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.5+3.3+5.0+6.0
Arrhenius(A=(23.3993,'m^3/(mol*s)'), n=2.021, Ea=(79.4066,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Od_R;YJ] for rate rule [Od_Cdd-O2d;CJ] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond Ea raised from 74.4 to 79.4 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 17.79
S298 (cal/mol*K) = -36.68
G298 (kcal/mol) = 28.72
! Template reaction: R_Addition_MultipleBond ! Flux pairs: CH2O(26), S(145); CO2(114), S(145); ! Estimated using template [Od_R;YJ] for rate rule [Od_Cdd-O2d;CJ] ! Euclidian distance = 2.23606797749979 ! Multiplied by reaction path degeneracy 2.0 ! family: R_Addition_MultipleBond ! Ea raised from 74.4 to 79.4 kJ/mol to match endothermicity of reaction. CO2(114)+CH2O(26)=S(145) 2.339932e+07 2.021 18.979
2118. CHO(976) + C2H5(58) ⇔ CH2O(26) + C2H4(166) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.0+8.0+8.0+8.0
Arrhenius(A=(9.03e+13,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using an average for rate rule [Y_1centerbirad;Cmethyl_Csrad] Euclidian distance = 0 Multiplied by reaction path degeneracy 3.0 family: Disproportionation""")
H298 (kcal/mol) = -73.24
S298 (cal/mol*K) = -6.68
G298 (kcal/mol) = -71.25
! Template reaction: Disproportionation ! Flux pairs: CHO(976), CH2O(26); C2H5(58), C2H4(166); ! Estimated using an average for rate rule [Y_1centerbirad;Cmethyl_Csrad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 3.0 ! family: Disproportionation CHO(976)+C2H5(58)=CH2O(26)+C2H4(166) 9.030000e+13 0.000 0.000
2119. CH2O(26) + C2H4(166) ⇔ C3H6O(190) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.0+3.8+4.7+5.2
Arrhenius(A=(0.00310793,'m^3/(mol*s)'), n=2.49201, Ea=(21.4614,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Cds-HH_Cds-HH;CJ] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond""")
H298 (kcal/mol) = -19.42
S298 (cal/mol*K) = -31.10
G298 (kcal/mol) = -10.15
! Template reaction: R_Addition_MultipleBond ! Flux pairs: CH2O(26), C3H6O(190); C2H4(166), C3H6O(190); ! Estimated using an average for rate rule [Cds-HH_Cds-HH;CJ] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: R_Addition_MultipleBond CH2O(26)+C2H4(166)=C3H6O(190) 3.107927e+03 2.492 5.129
2120. CHO(976) + C2H3(183) ⇔ CH2O(26) + C#C(234) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.9+6.2+6.3+6.4
Arrhenius(A=(1.32966e+06,'m^3/(mol*s)'), n=0.12, Ea=(5.06264,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Y_rad_birad_trirad_quadrad;Cds/H2_d_Crad] + [Y_1centerbirad;Cds/H2_d_Rrad] for rate rule [Y_1centerbirad;Cds/H2_d_Crad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -74.92
S298 (cal/mol*K) = -7.86
G298 (kcal/mol) = -72.57
! Template reaction: Disproportionation ! Flux pairs: CHO(976), CH2O(26); C2H3(183), C#C(234); ! Estimated using average of templates [Y_rad_birad_trirad_quadrad;Cds/H2_d_Crad] + [Y_1centerbirad;Cds/H2_d_Rrad] for rate rule ! [Y_1centerbirad;Cds/H2_d_Crad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation CHO(976)+C2H3(183)=CH2O(26)+C#C(234) 1.329662e+12 0.120 1.210
2121. CH2O(26) + C#C(234) ⇔ C3H4O(253) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.9+4.8+5.5+6.0
Arrhenius(A=(46.4627,'m^3/(mol*s)'), n=1.51997, Ea=(27.4714,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Ct-H_Ct-H;CJ] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond""")
H298 (kcal/mol) = -19.24
S298 (cal/mol*K) = -29.95
G298 (kcal/mol) = -10.32
! Template reaction: R_Addition_MultipleBond ! Flux pairs: CH2O(26), C3H4O(253); C#C(234), C3H4O(253); ! Estimated using an average for rate rule [Ct-H_Ct-H;CJ] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: R_Addition_MultipleBond CH2O(26)+C#C(234)=C3H4O(253) 4.646267e+07 1.520 6.566
2122. CHO(976) + C2H3O(403) ⇔ CH2O(26) + C2H2O(282) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+6.9+7.0+7.1
Arrhenius(A=(163881,'m^3/(mol*s)'), n=0.5625, Ea=(-0.56484,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_1centerbirad;O_Rrad] for rate rule [Y_1centerbirad;O_Cdrad] Euclidian distance = 1.0 family: Disproportionation""")
H298 (kcal/mol) = -89.05
S298 (cal/mol*K) = -8.78
G298 (kcal/mol) = -86.43
! Template reaction: Disproportionation ! Flux pairs: CHO(976), CH2O(26); C2H3O(403), C2H2O(282); ! Estimated using template [Y_1centerbirad;O_Rrad] for rate rule [Y_1centerbirad;O_Cdrad] ! Euclidian distance = 1.0 ! family: Disproportionation CHO(976)+C2H3O(403)=CH2O(26)+C2H2O(282) 1.638813e+11 0.562 -0.135
2123. CHO(976) + C2H3O(404) ⇔ CH2O(26) + C2H2O(282) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.8+7.9+8.0+8.1
Arrhenius(A=(368035,'m^3/(mol*s)'), n=0.75, Ea=(-1.86188,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_1centerbirad;Cmethyl_Rrad] for rate rule [Y_1centerbirad;Cmethyl_COrad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 3.0 family: Disproportionation""")
H298 (kcal/mol) = -65.65
S298 (cal/mol*K) = -7.27
G298 (kcal/mol) = -63.48
! Template reaction: Disproportionation ! Estimated using template [Y_1centerbirad;Cmethyl_Rrad] for rate rule [Y_1centerbirad;Cmethyl_COrad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 3.0 ! family: Disproportionation CHO(976)+C2H3O(404)=CH2O(26)+C2H2O(282) 3.680353e+11 0.750 -0.445
2124. CHO(976) + C2H3O(288) ⇔ CH2O(26) + C2H2O(282) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.3+3.7+4.2+4.4
Arrhenius(A=(127973,'m^3/(mol*s)'), n=0, Ea=(27.2657,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad_birad_trirad_quadrad;Cdpri_Rrad] for rate rule [Y_1centerbirad;Cdpri_Orad] Euclidian distance = 1.4142135623730951 family: Disproportionation""")
H298 (kcal/mol) = -65.32
S298 (cal/mol*K) = -3.19
G298 (kcal/mol) = -64.37
! Template reaction: Disproportionation ! Estimated using template [Y_rad_birad_trirad_quadrad;Cdpri_Rrad] for rate rule [Y_1centerbirad;Cdpri_Orad] ! Euclidian distance = 1.4142135623730951 ! family: Disproportionation CHO(976)+C2H3O(288)=CH2O(26)+C2H2O(282) 1.279734e+11 0.000 6.517
2125. CH2O(26) + C2H2O(282) ⇔ S(423) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.4+5.6+6.4+7.0
Arrhenius(A=(11.6997,'m^3/(mol*s)'), n=2.021, Ea=(29.883,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Od_R;YJ] for rate rule [Od_Cdd;CJ] Euclidian distance = 1.4142135623730951 family: R_Addition_MultipleBond""")
H298 (kcal/mol) = -1.11
S298 (cal/mol*K) = -36.52
G298 (kcal/mol) = 9.78
! Template reaction: R_Addition_MultipleBond ! Flux pairs: CH2O(26), S(423); C2H2O(282), S(423); ! Estimated using template [Od_R;YJ] for rate rule [Od_Cdd;CJ] ! Euclidian distance = 1.4142135623730951 ! family: R_Addition_MultipleBond CH2O(26)+C2H2O(282)=S(423) 1.169966e+07 2.021 7.142
2126. CH2O(26) + C2H2O(282) ⇔ S(424) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.7+3.8+5.0+5.7
Arrhenius(A=(0.0561524,'m^3/(mol*s)'), n=2.47384, Ea=(45.2178,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [Cds-HH_Ck;CJ] Euclidian distance = 0 family: R_Addition_MultipleBond""")
H298 (kcal/mol) = -25.82
S298 (cal/mol*K) = -29.40
G298 (kcal/mol) = -17.05
! Template reaction: R_Addition_MultipleBond ! Flux pairs: CH2O(26), S(424); C2H2O(282), S(424); ! Estimated using an average for rate rule [Cds-HH_Ck;CJ] ! Euclidian distance = 0 ! family: R_Addition_MultipleBond CH2O(26)+C2H2O(282)=S(424) 5.615237e+04 2.474 10.807
2127. CH2O(26) + C2H2O(282) ⇔ S(422) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.6+5.6+6.3+6.8
Arrhenius(A=(238.054,'m^3/(mol*s)'), n=1.55554, Ea=(28.5522,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Cdd_Od;CJ] + [Ck_O;YJ] for rate rule [Ck_O;CJ] Euclidian distance = 1.0 family: R_Addition_MultipleBond""")
H298 (kcal/mol) = -30.96
S298 (cal/mol*K) = -32.52
G298 (kcal/mol) = -21.27
! Template reaction: R_Addition_MultipleBond ! Flux pairs: CH2O(26), S(422); C2H2O(282), S(422); ! Estimated using average of templates [Cdd_Od;CJ] + [Ck_O;YJ] for rate rule [Ck_O;CJ] ! Euclidian distance = 1.0 ! family: R_Addition_MultipleBond CH2O(26)+C2H2O(282)=S(422) 2.380545e+08 1.556 6.824
2128. CHO(976) + C3H7(186) ⇔ CH2O(26) + C3H6(209) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.6+6.6+6.6+6.6
Arrhenius(A=(3.62e+12,'cm^3/(mol*s)','*|/',5), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using an average for rate rule [Y_1centerbirad;C/H2/Nd_Csrad] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -76.18
S298 (cal/mol*K) = -4.76
G298 (kcal/mol) = -74.76
! Template reaction: Disproportionation ! Flux pairs: CHO(976), CH2O(26); C3H7(186), C3H6(209); ! Estimated using an average for rate rule [Y_1centerbirad;C/H2/Nd_Csrad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation CHO(976)+C3H7(186)=CH2O(26)+C3H6(209) 3.620000e+12 0.000 0.000
2129. CHO(976) + C3H7(212) ⇔ CH2O(26) + C3H6(209) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.3+8.3+8.3+8.3
Arrhenius(A=(1.806e+14,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using an average for rate rule [Y_1centerbirad;Cmethyl_Csrad] Euclidian distance = 0 Multiplied by reaction path degeneracy 6.0 family: Disproportionation""")
H298 (kcal/mol) = -73.53
S298 (cal/mol*K) = -4.48
G298 (kcal/mol) = -72.19
! Template reaction: Disproportionation ! Estimated using an average for rate rule [Y_1centerbirad;Cmethyl_Csrad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 6.0 ! family: Disproportionation CHO(976)+C3H7(212)=CH2O(26)+C3H6(209) 1.806000e+14 0.000 0.000
2130. CH2O(26) + C3H6(209) ⇔ C4H8O(827) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.0+3.8+4.6+5.1
Arrhenius(A=(0.00168615,'m^3/(mol*s)'), n=2.52599, Ea=(19.6608,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Cds-CsH_Cds-HH;CJ] Euclidian distance = 0 family: R_Addition_MultipleBond""")
H298 (kcal/mol) = -18.72
S298 (cal/mol*K) = -34.03
G298 (kcal/mol) = -8.58
! Template reaction: R_Addition_MultipleBond ! Flux pairs: CH2O(26), C4H8O(827); C3H6(209), C4H8O(827); ! Estimated using an average for rate rule [Cds-CsH_Cds-HH;CJ] ! Euclidian distance = 0 ! family: R_Addition_MultipleBond CH2O(26)+C3H6(209)=C4H8O(827) 1.686146e+03 2.526 4.699
2131. CH2O(26) + C3H6(209) ⇔ C4H8O(826) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.1+4.5+5.2+5.6
Arrhenius(A=(0.00620445,'m^3/(mol*s)'), n=2.46568, Ea=(12.4666,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Cds-HH_Cds-Cs\H3/H;CJ] Euclidian distance = 0 family: R_Addition_MultipleBond""")
H298 (kcal/mol) = -19.13
S298 (cal/mol*K) = -31.31
G298 (kcal/mol) = -9.80
! Template reaction: R_Addition_MultipleBond ! Flux pairs: CH2O(26), C4H8O(826); C3H6(209), C4H8O(826); ! Estimated using an average for rate rule [Cds-HH_Cds-Cs\H3/H;CJ] ! Euclidian distance = 0 ! family: R_Addition_MultipleBond CH2O(26)+C3H6(209)=C4H8O(826) 6.204451e+03 2.466 2.980
2132. CH2O(26) + CH2O(26) ⇔ C2H4O2(55) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.7+5.8+5.8+5.9
Arrhenius(A=(53238.5,'m^3/(mol*s)'), n=0.348287, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.0108230153501, var=2.70964383578, Tref=1000.0, N=19, correlation='Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R Total Standard Deviation in ln(k): 3.32718707999 Exact match found for rate rule [Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R] Euclidian distance = 0 family: R_Recombination""")
H298 (kcal/mol) = -32.51
S298 (cal/mol*K) = -47.26
G298 (kcal/mol) = -18.42
! Template reaction: R_Recombination ! Flux pairs: CH2O(26), C2H4O2(55); CH2O(26), C2H4O2(55); ! BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R ! Total Standard Deviation in ln(k): 3.32718707999 ! Exact match found for rate rule [Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R] ! Euclidian distance = 0 ! family: R_Recombination CH2O(26)+CH2O(26)=C2H4O2(55) 5.323850e+10 0.348 0.000
2133. CH2O(26) + CH2O(26) ⇔ C2H4O2(54) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.0+6.1+6.1+6.2
Arrhenius(A=(106477,'m^3/(mol*s)'), n=0.348287, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.0108230153501, var=2.70964383578, Tref=1000.0, N=19, correlation='Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R Total Standard Deviation in ln(k): 3.32718707999 Exact match found for rate rule [Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R] Euclidian distance = 0 family: R_Recombination""")
H298 (kcal/mol) = -84.10
S298 (cal/mol*K) = -45.68
G298 (kcal/mol) = -70.49
! Template reaction: R_Recombination ! Flux pairs: CH2O(26), C2H4O2(54); CH2O(26), C2H4O2(54); ! BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R ! Total Standard Deviation in ln(k): 3.32718707999 ! Exact match found for rate rule [Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R] ! Euclidian distance = 0 ! family: R_Recombination CH2O(26)+CH2O(26)=C2H4O2(54) 1.064770e+11 0.348 0.000
2134. CH2O(26) + CH2O(26) ⇔ C2H4O2(53) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.7+5.8+5.8+5.9
Arrhenius(A=(53238.5,'m^3/(mol*s)'), n=0.348287, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.0108230153501, var=2.70964383578, Tref=1000.0, N=19, correlation='Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R Total Standard Deviation in ln(k): 3.32718707999 Exact match found for rate rule [Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R] Euclidian distance = 0 family: R_Recombination""")
H298 (kcal/mol) = -81.53
S298 (cal/mol*K) = -40.77
G298 (kcal/mol) = -69.38
! Template reaction: R_Recombination ! Flux pairs: CH2O(26), C2H4O2(53); CH2O(26), C2H4O2(53); ! BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R ! Total Standard Deviation in ln(k): 3.32718707999 ! Exact match found for rate rule [Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R] ! Euclidian distance = 0 ! family: R_Recombination CH2O(26)+CH2O(26)=C2H4O2(53) 5.323850e+10 0.348 0.000
2135. CHO4(125) ⇔ OH(D)(9) + CO3s1(977) Cyclic_Ether_Formation
T/[K] 500100015002000
log10(k/[mole,m,s]) -11.3+1.3+5.5+7.5
Arrhenius(A=(3.8e+17,'s^-1','*|/',2.51189), n=-1.1, Ea=(247.56,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [R2OO_SCO;Y_rad_intra;OOH] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Cyclic_Ether_Formation""")
H298 (kcal/mol) = 59.17
S298 (cal/mol*K) = 32.87
G298 (kcal/mol) = 49.37
! Template reaction: Cyclic_Ether_Formation ! Flux pairs: CHO4(125), CO3s1(977); CHO4(125), OH(D)(9); ! Estimated using an average for rate rule [R2OO_SCO;Y_rad_intra;OOH] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Cyclic_Ether_Formation CHO4(125)=OH(D)(9)+CO3s1(977) 3.800000e+17 -1.100 59.168
2136. CHO4(102) ⇔ CHO4(125) Intra_Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.1+8.7+10.0+10.7
Arrhenius(A=(7.437e+08,'s^-1'), n=1.045, Ea=(63.4002,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [R3radExo;Y_rad;XH_Rrad] Euclidian distance = 0 family: Intra_Disproportionation""")
H298 (kcal/mol) = -110.63
S298 (cal/mol*K) = -12.44
G298 (kcal/mol) = -106.92
! Template reaction: Intra_Disproportionation ! Flux pairs: CHO4(102), CHO4(125); ! Estimated using an average for rate rule [R3radExo;Y_rad;XH_Rrad] ! Euclidian distance = 0 ! family: Intra_Disproportionation CHO4(102)=CHO4(125) 7.437000e+08 1.045 15.153
2137. CHO4(978) ⇔ CHO4(125) Intra_Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.9+8.3+8.8+9.1
Arrhenius(A=(5.14222e+08,'s^-1'), n=0.311, Ea=(24.9733,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R4;Y_rad;XH_Rrad] for rate rule [R4radEndo;Y_rad;XH_Rrad] Euclidian distance = 1.0 family: Intra_Disproportionation""")
H298 (kcal/mol) = -105.51
S298 (cal/mol*K) = -14.86
G298 (kcal/mol) = -101.08
! Template reaction: Intra_Disproportionation ! Flux pairs: CHO4(978), CHO4(125); ! Estimated using template [R4;Y_rad;XH_Rrad] for rate rule [R4radEndo;Y_rad;XH_Rrad] ! Euclidian distance = 1.0 ! family: Intra_Disproportionation CHO4(978)=CHO4(125) 5.142224e+08 0.311 5.969
2138. CHO4(125) ⇔ CHO4(979) Intra_R_Add_Endocyclic
T/[K] 500100015002000
log10(k/[mole,m,s]) -34.8-10.8-2.8+1.2
Arrhenius(A=(2.29014e+11,'s^-1'), n=0.514092, Ea=(454.675,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R3_linear;multiplebond_intra;radadd_intra] for rate rule [R3_CO;carbonyl_intra_Nd;radadd_intra_O] Euclidian distance = 2.449489742783178 family: Intra_R_Add_Endocyclic""")
H298 (kcal/mol) = 108.67
S298 (cal/mol*K) = 2.64
G298 (kcal/mol) = 107.88
! Template reaction: Intra_R_Add_Endocyclic ! Flux pairs: CHO4(125), CHO4(979); ! Estimated using template [R3_linear;multiplebond_intra;radadd_intra] for rate rule [R3_CO;carbonyl_intra_Nd;radadd_intra_O] ! Euclidian distance = 2.449489742783178 ! family: Intra_R_Add_Endocyclic CHO4(125)=CHO4(979) 2.290140e+11 0.514 108.670
2139. OH(D)(9) + CO3t1(151) ⇔ CHO4(125) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.8+7.8+7.8+7.8
Arrhenius(A=(6e+07,'m^3/(mol*s)'), n=1.78837e-07, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.1368631905, Tref=1000.0, N=1, correlation='Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_N-2R->C_N-3R!H->N_2OS->O',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_N-2R->C_N-3R!H->N_2OS->O Total Standard Deviation in ln(k): 11.5401827615 Exact match found for rate rule [Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_N-2R->C_N-3R!H->N_2OS->O] Euclidian distance = 0 Multiplied by reaction path degeneracy 3.0 family: R_Recombination""")
H298 (kcal/mol) = -85.57
S298 (cal/mol*K) = -36.12
G298 (kcal/mol) = -74.80
! Template reaction: R_Recombination ! Flux pairs: OH(D)(9), CHO4(125); CO3t1(151), CHO4(125); ! BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_N-2R->C_N-3R!H->N_2OS->O ! Total Standard Deviation in ln(k): 11.5401827615 ! Exact match found for rate rule [Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_N-2R->C_N-3R!H->N_2OS->O] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 3.0 ! family: R_Recombination OH(D)(9)+CO3t1(151)=CHO4(125) 6.000000e+13 0.000 0.000
2140. HO2(7) + CO2(115) ⇔ CHO4(125) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.7+6.7+6.7+6.7
Arrhenius(A=(4.65276e+06,'m^3/(mol*s)'), n=-1.19345e-07, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=1.53321347418e-07, var=0.780952341849, Tref=1000.0, N=5, correlation='Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-2R-R',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-2R-R Total Standard Deviation in ln(k): 1.77161500365 Exact match found for rate rule [Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-2R-R] Euclidian distance = 0 family: R_Recombination""")
H298 (kcal/mol) = -99.07
S298 (cal/mol*K) = -43.54
G298 (kcal/mol) = -86.10
! Template reaction: R_Recombination ! Flux pairs: HO2(7), CHO4(125); CO2(115), CHO4(125); ! BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-2R-R ! Total Standard Deviation in ln(k): 1.77161500365 ! Exact match found for rate rule [Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-2R-R] ! Euclidian distance = 0 ! family: R_Recombination HO2(7)+CO2(115)=CHO4(125) 4.652760e+12 -0.000 0.000
2141. H(6) + CO4(135) ⇔ CHO4(125) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.2+7.5+7.8+7.9
Arrhenius(A=(5250.69,'m^3/(mol*s)'), n=1.27262, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.1368631905, Tref=1000.0, N=1, correlation='Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_2CNO->O_3R!H->O',), comment="""BM rule fitted to 2 training reactions at node Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_2CNO->O_3R!H->O Total Standard Deviation in ln(k): 11.5401827615 Exact match found for rate rule [Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_2CNO->O_3R!H->O] Euclidian distance = 0 family: R_Recombination""")
H298 (kcal/mol) = -98.33
S298 (cal/mol*K) = -27.64
G298 (kcal/mol) = -90.09
! Template reaction: R_Recombination ! Flux pairs: H(6), CHO4(125); CO4(135), CHO4(125); ! BM rule fitted to 2 training reactions at node Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_2CNO->O_3R!H->O ! Total Standard Deviation in ln(k): 11.5401827615 ! Exact match found for rate rule [Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_2CNO->O_3R!H->O] ! Euclidian distance = 0 ! family: R_Recombination H(6)+CO4(135)=CHO4(125) 5.250690e+09 1.273 0.000
2142. CHO4(125) ⇔ CHO4(138) intra_H_migration
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.2+5.2+7.5+8.8
Arrhenius(A=(188.023,'s^-1'), n=2.81534, Ea=(105.641,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [R4H_SSS;Y_rad_out;O_H_out] + [R4H_SSS;O_rad_out;XH_out] for rate rule [R4H_SSS;O_rad_out;O_H_out] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: intra_H_migration""")
H298 (kcal/mol) = -11.83
S298 (cal/mol*K) = 0.16
G298 (kcal/mol) = -11.88
! Template reaction: intra_H_migration ! Flux pairs: CHO4(125), CHO4(138); ! Estimated using average of templates [R4H_SSS;Y_rad_out;O_H_out] + [R4H_SSS;O_rad_out;XH_out] for rate rule [R4H_SSS;O_rad_out;O_H_out] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: intra_H_migration CHO4(125)=CHO4(138) 1.880226e+02 2.815 25.249
2143. C2H4O(193) ⇔ C2H4O(223) Intra_Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.5+11.9+12.3+12.6
Arrhenius(A=(3.898e+11,'s^-1'), n=0.486, Ea=(22.8614,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [R2radExo;Y_rad;XH_Rrad] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Intra_Disproportionation""")
H298 (kcal/mol) = -83.21
S298 (cal/mol*K) = -11.13
G298 (kcal/mol) = -79.89
! Template reaction: Intra_Disproportionation ! Flux pairs: C2H4O(193), C2H4O(223); ! Estimated using an average for rate rule [R2radExo;Y_rad;XH_Rrad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Intra_Disproportionation C2H4O(193)=C2H4O(223) 3.898000e+11 0.486 5.464
2145. H(6) + C2H3O(288) ⇔ C2H4O(223) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.3+7.4+7.4+7.5
Arrhenius(A=(2.80515e+06,'m^3/(mol*s)'), n=0.314888, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.1368631905, Tref=1000.0, N=1, correlation='Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_2CNO->O_N-3R!H->O',), comment="""BM rule fitted to 2 training reactions at node Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_2CNO->O_N-3R!H->O Total Standard Deviation in ln(k): 11.5401827615 Exact match found for rate rule [Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_2CNO->O_N-3R!H->O] Euclidian distance = 0 family: R_Recombination""")
H298 (kcal/mol) = -85.59
S298 (cal/mol*K) = -28.21
G298 (kcal/mol) = -77.18
! Template reaction: R_Recombination ! Flux pairs: H(6), C2H4O(223); C2H3O(288), C2H4O(223); ! BM rule fitted to 2 training reactions at node Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_2CNO->O_N-3R!H->O ! Total Standard Deviation in ln(k): 11.5401827615 ! Exact match found for rate rule [Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_2CNO->O_N-3R!H->O] ! Euclidian distance = 0 ! family: R_Recombination H(6)+C2H3O(288)=C2H4O(223) 2.805150e+12 0.315 0.000
2146. H(6) + C2H3O(403) ⇔ C2H4O(223) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.9+8.4+8.2+8.0
Arrhenius(A=(8.15666e+12,'m^3/(mol*s)'), n=-1.49308, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.399348053434, var=9.35827249741, Tref=1000.0, N=6, correlation='Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_Sp-3R!H=2CCNNOO_N-3R!H->O',), comment="""BM rule fitted to 2 training reactions at node Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_Sp-3R!H=2CCNNOO_N-3R!H->O Total Standard Deviation in ln(k): 7.13613102162 Exact match found for rate rule [Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_Sp-3R!H=2CCNNOO_N-3R!H->O] Euclidian distance = 0 family: R_Recombination""")
H298 (kcal/mol) = -109.32
S298 (cal/mol*K) = -33.80
G298 (kcal/mol) = -99.25
! Template reaction: R_Recombination ! Flux pairs: C2H3O(403), C2H4O(223); H(6), C2H4O(223); ! BM rule fitted to 2 training reactions at node Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_Sp-3R!H=2CCNNOO_N-3R!H->O ! Total Standard Deviation in ln(k): 7.13613102162 ! Exact match found for rate rule [Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_Sp-3R!H=2CCNNOO_N-3R!H->O] ! Euclidian distance = 0 ! family: R_Recombination H(6)+C2H3O(403)=C2H4O(223) 8.156660e+18 -1.493 0.000
2147. H(6) + C2H3O(252) ⇔ C2H4O(223) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.9+8.4+8.2+8.0
Arrhenius(A=(8.15666e+12,'m^3/(mol*s)'), n=-1.49308, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.399348053434, var=9.35827249741, Tref=1000.0, N=6, correlation='Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_Sp-3R!H=2CCNNOO_N-3R!H->O',), comment="""BM rule fitted to 2 training reactions at node Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_Sp-3R!H=2CCNNOO_N-3R!H->O Total Standard Deviation in ln(k): 7.13613102162 Exact match found for rate rule [Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_Sp-3R!H=2CCNNOO_N-3R!H->O] Euclidian distance = 0 family: R_Recombination""")
H298 (kcal/mol) = -111.20
S298 (cal/mol*K) = -28.81
G298 (kcal/mol) = -102.61
! Template reaction: R_Recombination ! Flux pairs: C2H3O(252), C2H4O(223); H(6), C2H4O(223); ! BM rule fitted to 2 training reactions at node Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_Sp-3R!H=2CCNNOO_N-3R!H->O ! Total Standard Deviation in ln(k): 7.13613102162 ! Exact match found for rate rule [Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_Sp-3R!H=2CCNNOO_N-3R!H->O] ! Euclidian distance = 0 ! family: R_Recombination H(6)+C2H3O(252)=C2H4O(223) 8.156660e+18 -1.493 0.000
2148. C2H4O(980) ⇔ C2H4O(223) Singlet_Carbene_Intra_Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+9.1+9.9+10.2
Arrhenius(A=(1.84394e+15,'s^-1'), n=-1.07844, Ea=(56.8484,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [CsJ2-C;singletcarbene;CH] for rate rule [CsJ2-C;singletcarbene;CH3] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 3.0 family: Singlet_Carbene_Intra_Disproportionation""")
H298 (kcal/mol) = -100.57
S298 (cal/mol*K) = -7.92
G298 (kcal/mol) = -98.21
! Template reaction: Singlet_Carbene_Intra_Disproportionation ! Flux pairs: C2H4O(980), C2H4O(223); ! Estimated using template [CsJ2-C;singletcarbene;CH] for rate rule [CsJ2-C;singletcarbene;CH3] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 3.0 ! family: Singlet_Carbene_Intra_Disproportionation C2H4O(980)=C2H4O(223) 1.843941e+15 -1.078 13.587
2149. C2H4O(981) ⇔ C2H4O(223) Singlet_Carbene_Intra_Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.2+8.9+9.7+10.0
Arrhenius(A=(1.22929e+15,'s^-1'), n=-1.07844, Ea=(56.8484,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [CsJ2-C;singletcarbene;CH] for rate rule [CsJ2-C;CsJ2H;CH] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Singlet_Carbene_Intra_Disproportionation""")
H298 (kcal/mol) = -86.65
S298 (cal/mol*K) = -9.42
G298 (kcal/mol) = -83.85
! Template reaction: Singlet_Carbene_Intra_Disproportionation ! Flux pairs: C2H4O(981), C2H4O(223); ! Estimated using template [CsJ2-C;singletcarbene;CH] for rate rule [CsJ2-C;CsJ2H;CH] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Singlet_Carbene_Intra_Disproportionation C2H4O(981)=C2H4O(223) 1.229294e+15 -1.078 13.587
2152. CH3(5) + C2H5O(225) ⇔ methane(1) + C2H4O(223) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.2+6.1+6.0+6.0
Arrhenius(A=(1.81139e+07,'m^3/(mol*s)'), n=-0.391667, Ea=(-0.0453267,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cs_rad;Cmethyl_Csrad] for rate rule [C_methyl;Cmethyl_Csrad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 3.0 family: Disproportionation""")
H298 (kcal/mol) = -74.78
S298 (cal/mol*K) = -10.78
G298 (kcal/mol) = -71.57
! Template reaction: Disproportionation ! Estimated using template [Cs_rad;Cmethyl_Csrad] for rate rule [C_methyl;Cmethyl_Csrad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 3.0 ! family: Disproportionation CH3(5)+C2H5O(225)=methane(1)+C2H4O(223) 1.811391e+13 -0.392 -0.011
2153. HO2(7) + C2H3O(288) ⇔ oxygen(2) + C2H4O(223) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -8.7-1.7+1.0+2.4
Arrhenius(A=(8.56709e-09,'m^3/(mol*s)'), n=4.055, Ea=(110.621,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [X_H;O_rad/Cd\H_Cd\H2] for rate rule [Orad_O_H;O_rad/Cd\H_Cd\H2] Euclidian distance = 2.0 family: H_Abstraction""")
H298 (kcal/mol) = -33.91
S298 (cal/mol*K) = -6.51
G298 (kcal/mol) = -31.97
! Template reaction: H_Abstraction ! Flux pairs: HO2(7), oxygen(2); C2H3O(288), C2H4O(223); ! Estimated using template [X_H;O_rad/Cd\H_Cd\H2] for rate rule [Orad_O_H;O_rad/Cd\H_Cd\H2] ! Euclidian distance = 2.0 ! family: H_Abstraction HO2(7)+C2H3O(288)=oxygen(2)+C2H4O(223) 8.567088e-03 4.055 26.439
2154. HO2(7) + C2H3O(403) ⇔ oxygen(2) + C2H4O(223) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.8+4.0+5.0+5.7
Arrhenius(A=(5.41243e-08,'m^3/(mol*s)'), n=4.06068, Ea=(18.0505,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [X_H;Cd_sec_rad] for rate rule [Orad_O_H;Cd_rad/NonDeO] Euclidian distance = 2.23606797749979 family: H_Abstraction""")
H298 (kcal/mol) = -57.65
S298 (cal/mol*K) = -12.10
G298 (kcal/mol) = -54.04
! Template reaction: H_Abstraction ! Flux pairs: HO2(7), oxygen(2); C2H3O(403), C2H4O(223); ! Estimated using template [X_H;Cd_sec_rad] for rate rule [Orad_O_H;Cd_rad/NonDeO] ! Euclidian distance = 2.23606797749979 ! family: H_Abstraction HO2(7)+C2H3O(403)=oxygen(2)+C2H4O(223) 5.412435e-02 4.061 4.314
2155. oxygen(2) + C2H4O(223) ⇔ HO2(7) + C2H3O(252) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -18.7-5.6-1.2+1.0
Arrhenius(A=(3.55e+13,'cm^3/(mol*s)'), n=0, Ea=(251.082,'kJ/mol'), T0=(1,'K'), comment="""From training reaction 219 used for Cd/H2/NonDeC;O2b Exact match found for rate rule [Cd/H2/NonDeC;O2b] Euclidian distance = 0 Multiplied by reaction path degeneracy 4.0 family: H_Abstraction""")
H298 (kcal/mol) = 59.53
S298 (cal/mol*K) = 7.11
G298 (kcal/mol) = 57.41
! Template reaction: H_Abstraction ! Flux pairs: oxygen(2), HO2(7); C2H4O(223), C2H3O(252); ! From training reaction 219 used for Cd/H2/NonDeC;O2b ! Exact match found for rate rule [Cd/H2/NonDeC;O2b] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 4.0 ! family: H_Abstraction oxygen(2)+C2H4O(223)=HO2(7)+C2H3O(252) 3.550000e+13 0.000 60.010
2156. oxygen(2) + C2H4O(223) ⇔ S(982) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -12.0-3.0+0.3+2.0
Arrhenius(A=(0.000167406,'m^3/(mol*s)'), n=2.98833, Ea=(155.94,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cds_Cds;O2b] for rate rule [Cds-OsH_Cds;O2b] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond Ea raised from 152.9 to 155.9 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 36.54
S298 (cal/mol*K) = -19.82
G298 (kcal/mol) = 42.44
! Template reaction: R_Addition_MultipleBond ! Flux pairs: oxygen(2), S(982); C2H4O(223), S(982); ! Estimated using template [Cds_Cds;O2b] for rate rule [Cds-OsH_Cds;O2b] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: R_Addition_MultipleBond ! Ea raised from 152.9 to 155.9 kJ/mol to match endothermicity of reaction. oxygen(2)+C2H4O(223)=S(982) 1.674057e+02 2.988 37.271
2157. oxygen(2) + C2H4O(223) ⇔ S(983) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -12.7-3.3+0.0+1.8
Arrhenius(A=(0.000317021,'m^3/(mol*s)'), n=2.89667, Ea=(162.679,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cds-HH_Cds;O2b] for rate rule [Cds-HH_Cds-OsH;O2b] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond Ea raised from 161.0 to 162.7 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 38.47
S298 (cal/mol*K) = -22.78
G298 (kcal/mol) = 45.26
! Template reaction: R_Addition_MultipleBond ! Flux pairs: oxygen(2), S(983); C2H4O(223), S(983); ! Estimated using template [Cds-HH_Cds;O2b] for rate rule [Cds-HH_Cds-OsH;O2b] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: R_Addition_MultipleBond ! Ea raised from 161.0 to 162.7 kJ/mol to match endothermicity of reaction. oxygen(2)+C2H4O(223)=S(983) 3.170213e+02 2.897 38.881
2159. CH2(T)(8) + C2H5O(225) ⇔ CH3(5) + C2H4O(223) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.0+8.0+8.0+8.0
Arrhenius(A=(9.03e+13,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 3 used for CH2_triplet;Cmethyl_Csrad Exact match found for rate rule [CH2_triplet;Cmethyl_Csrad] Euclidian distance = 0 Multiplied by reaction path degeneracy 3.0 family: Disproportionation""")
H298 (kcal/mol) = -80.74
S298 (cal/mol*K) = -9.15
G298 (kcal/mol) = -78.01
! Template reaction: Disproportionation ! From training reaction 3 used for CH2_triplet;Cmethyl_Csrad ! Exact match found for rate rule [CH2_triplet;Cmethyl_Csrad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 3.0 ! family: Disproportionation CH2(T)(8)+C2H5O(225)=CH3(5)+C2H4O(223) 9.030000e+13 0.000 0.000
2160. CH3(5) + C2H4O(223) ⇔ methane(1) + C2H3O(288) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.1+4.1+4.9+5.4
Arrhenius(A=(820000,'cm^3/(mol*s)'), n=1.87, Ea=(27.6981,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Matched reaction 693 C2H4O-2 + CH3_r3 <=> CH4p + C2H3O-3 in H_Abstraction/training This reaction matched rate rule [O/H/OneDeC;C_methyl] family: H_Abstraction""")
H298 (kcal/mol) = -19.22
S298 (cal/mol*K) = -1.11
G298 (kcal/mol) = -18.89
! Template reaction: H_Abstraction ! Flux pairs: CH3(5), methane(1); C2H4O(223), C2H3O(288); ! Matched reaction 693 C2H4O-2 + CH3_r3 <=> CH4p + C2H3O-3 in H_Abstraction/training ! This reaction matched rate rule [O/H/OneDeC;C_methyl] ! family: H_Abstraction CH3(5)+C2H4O(223)=methane(1)+C2H3O(288) 8.200000e+05 1.870 6.620
2161. methane(1) + C2H3O(403) ⇔ CH3(5) + C2H4O(223) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.2+3.2+4.7+5.6
Arrhenius(A=(2.20358e-08,'m^3/(mol*s)'), n=4.34, Ea=(41.0497,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C_methane;Cd_sec_rad] for rate rule [C_methane;Cd_rad/NonDeO] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 4.0 family: H_Abstraction""")
H298 (kcal/mol) = -4.51
S298 (cal/mol*K) = -4.48
G298 (kcal/mol) = -3.17
! Template reaction: H_Abstraction ! Flux pairs: methane(1), CH3(5); C2H3O(403), C2H4O(223); ! Estimated using template [C_methane;Cd_sec_rad] for rate rule [C_methane;Cd_rad/NonDeO] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 4.0 ! family: H_Abstraction methane(1)+C2H3O(403)=CH3(5)+C2H4O(223) 2.203579e-02 4.340 9.811
2162. CH3(5) + C2H4O(223) ⇔ methane(1) + C2H3O(252) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -5.1+0.7+3.0+4.3
Arrhenius(A=(0.01716,'cm^3/(mol*s)'), n=4.34, Ea=(86.6506,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""From training reaction 1566 used for Cd/H2/NonDeC;C_methyl Exact match found for rate rule [Cd/H2/NonDeC;C_methyl] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: H_Abstraction""")
H298 (kcal/mol) = 6.39
S298 (cal/mol*K) = -0.51
G298 (kcal/mol) = 6.54
! Template reaction: H_Abstraction ! Flux pairs: CH3(5), methane(1); C2H4O(223), C2H3O(252); ! From training reaction 1566 used for Cd/H2/NonDeC;C_methyl ! Exact match found for rate rule [Cd/H2/NonDeC;C_methyl] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: H_Abstraction CH3(5)+C2H4O(223)=methane(1)+C2H3O(252) 1.716000e-02 4.340 20.710
2163. CH3(5) + C2H4O(223) ⇔ C3H7O(824) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.7+3.8+4.7+5.3
Arrhenius(A=(0.00590643,'m^3/(mol*s)'), n=2.4779, Ea=(26.7673,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cds_Cds;CsJ-HHH] for rate rule [Cds-OsH_Cds;CsJ-HHH] Euclidian distance = 1.0 family: R_Addition_MultipleBond""")
H298 (kcal/mol) = -13.44
S298 (cal/mol*K) = -27.98
G298 (kcal/mol) = -5.10
! Template reaction: R_Addition_MultipleBond ! Flux pairs: CH3(5), C3H7O(824); C2H4O(223), C3H7O(824); ! Estimated using template [Cds_Cds;CsJ-HHH] for rate rule [Cds-OsH_Cds;CsJ-HHH] ! Euclidian distance = 1.0 ! family: R_Addition_MultipleBond CH3(5)+C2H4O(223)=C3H7O(824) 5.906426e+03 2.478 6.398
2164. CH3(5) + C2H4O(223) ⇔ C3H7O(984) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.8+4.0+4.9+5.5
Arrhenius(A=(41670,'cm^3/(mol*s)'), n=2.299, Ea=(28.5767,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Matched reaction 2827 C2H4O-2 + CH3 <=> C3H7O-8 in R_Addition_MultipleBond/training This reaction matched rate rule [Cds-HH_Cds-OsH;CsJ-HHH] family: R_Addition_MultipleBond""")
H298 (kcal/mol) = -17.75
S298 (cal/mol*K) = -28.07
G298 (kcal/mol) = -9.39
! Template reaction: R_Addition_MultipleBond ! Flux pairs: CH3(5), C3H7O(984); C2H4O(223), C3H7O(984); ! Matched reaction 2827 C2H4O-2 + CH3 <=> C3H7O-8 in R_Addition_MultipleBond/training ! This reaction matched rate rule [Cds-HH_Cds-OsH;CsJ-HHH] ! family: R_Addition_MultipleBond CH3(5)+C2H4O(223)=C3H7O(984) 4.167000e+04 2.299 6.830
2165. oxygen(2) + C2H5O(225) ⇔ HO2(7) + C2H4O(223) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.6+4.1+5.3+5.9
Arrhenius(A=(4.338e+13,'cm^3/(mol*s)','*|/',3), n=0, Ea=(66.9022,'kJ/mol'), T0=(1,'K'), Tmin=(700,'K'), Tmax=(2500,'K'), comment="""From training reaction 2 used for O2b;Cmethyl_Csrad Exact match found for rate rule [O2b;Cmethyl_Csrad] Euclidian distance = 0 Multiplied by reaction path degeneracy 6.0 family: Disproportionation""")
H298 (kcal/mol) = -21.64
S298 (cal/mol*K) = -3.16
G298 (kcal/mol) = -20.70
! Template reaction: Disproportionation ! From training reaction 2 used for O2b;Cmethyl_Csrad ! Exact match found for rate rule [O2b;Cmethyl_Csrad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 6.0 ! family: Disproportionation oxygen(2)+C2H5O(225)=HO2(7)+C2H4O(223) 4.338000e+13 0.000 15.990
2166. S(985) ⇔ HO2(7) + C2H4O(223) HO2_Elimination_from_PeroxyRadical
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.5+6.4+8.8+10.0
Arrhenius(A=(2.937e+09,'s^-1'), n=1.17, Ea=(125.938,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""From training reaction 5 used for R2OO_2H_HNd Exact match found for rate rule [R2OO_2H_HNd] Euclidian distance = 0 Multiplied by reaction path degeneracy 3.0 family: HO2_Elimination_from_PeroxyRadical""")
H298 (kcal/mol) = 15.05
S298 (cal/mol*K) = 29.88
G298 (kcal/mol) = 6.14
! Template reaction: HO2_Elimination_from_PeroxyRadical ! Flux pairs: S(985), HO2(7); S(985), C2H4O(223); ! From training reaction 5 used for R2OO_2H_HNd ! Exact match found for rate rule [R2OO_2H_HNd] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 3.0 ! family: HO2_Elimination_from_PeroxyRadical S(985)=HO2(7)+C2H4O(223) 2.937000e+09 1.170 30.100
2167. S(226) ⇔ HO2(7) + C2H4O(223) HO2_Elimination_from_PeroxyRadical
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.9+5.9+8.3+9.6
Arrhenius(A=(9.58e+07,'s^-1'), n=1.46, Ea=(123.01,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""From training reaction 3 used for R2OO_HNd_2H Exact match found for rate rule [R2OO_HNd_2H] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: HO2_Elimination_from_PeroxyRadical""")
H298 (kcal/mol) = 5.24
S298 (cal/mol*K) = 29.42
G298 (kcal/mol) = -3.52
! Template reaction: HO2_Elimination_from_PeroxyRadical ! Flux pairs: S(226), HO2(7); S(226), C2H4O(223); ! From training reaction 3 used for R2OO_HNd_2H ! Exact match found for rate rule [R2OO_HNd_2H] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: HO2_Elimination_from_PeroxyRadical S(226)=HO2(7)+C2H4O(223) 9.580000e+07 1.460 29.400
2168. OO(11) + C2H3O(288) ⇔ HO2(7) + C2H4O(223) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -9.4-2.1+0.6+2.1
Arrhenius(A=(0.0699,'cm^3/(mol*s)','*|/',3), n=3.75, Ea=(117.985,'kJ/mol'), T0=(1,'K'), Tmin=(600,'K'), Tmax=(2000,'K'), comment="""Matched reaction 438 H2O2 + C2H3O-3 <=> C2H4O-2 + HO2_r3 in H_Abstraction/training This reaction matched rate rule [O/H/OneDeC;O_rad/NonDeO] family: H_Abstraction""")
H298 (kcal/mol) = -0.46
S298 (cal/mol*K) = -1.71
G298 (kcal/mol) = 0.05
! Template reaction: H_Abstraction ! Flux pairs: OO(11), HO2(7); C2H3O(288), C2H4O(223); ! Matched reaction 438 H2O2 + C2H3O-3 <=> C2H4O-2 + HO2_r3 in H_Abstraction/training ! This reaction matched rate rule [O/H/OneDeC;O_rad/NonDeO] ! family: H_Abstraction OO(11)+C2H3O(288)=HO2(7)+C2H4O(223) 6.990000e-02 3.750 28.199
2169. OO(11) + C2H3O(403) ⇔ HO2(7) + C2H4O(223) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.4+5.6+5.9+6.2
Arrhenius(A=(8.75e-07,'m^3/(mol*s)'), n=3.59, Ea=(-16.8615,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [H2O2;Cd_sec_rad] for rate rule [H2O2;Cd_rad/NonDeO] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: H_Abstraction""")
H298 (kcal/mol) = -24.19
S298 (cal/mol*K) = -7.30
G298 (kcal/mol) = -22.02
! Template reaction: H_Abstraction ! Flux pairs: OO(11), HO2(7); C2H3O(403), C2H4O(223); ! Estimated using template [H2O2;Cd_sec_rad] for rate rule [H2O2;Cd_rad/NonDeO] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: H_Abstraction OO(11)+C2H3O(403)=HO2(7)+C2H4O(223) 8.750000e-01 3.590 -4.030
2170. OO(11) + C2H3O(252) ⇔ HO2(7) + C2H4O(223) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+6.5+6.6+6.7
Arrhenius(A=(2e-06,'m^3/(mol*s)'), n=3.52, Ea=(-31.2963,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [H2O2;Cd_pri_rad] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: H_Abstraction""")
H298 (kcal/mol) = -26.07
S298 (cal/mol*K) = -2.31
G298 (kcal/mol) = -25.38
! Template reaction: H_Abstraction ! Flux pairs: OO(11), HO2(7); C2H3O(252), C2H4O(223); ! Estimated using an average for rate rule [H2O2;Cd_pri_rad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: H_Abstraction OO(11)+C2H3O(252)=HO2(7)+C2H4O(223) 2.000000e+00 3.520 -7.480
2171. HO2(7) + C2H4O(223) ⇔ S(986) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.8+3.3+4.4+5.1
Arrhenius(A=(1.91057e-05,'m^3/(mol*s)'), n=3.20111, Ea=(30.1248,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cds_Cds;OJ-O2s] for rate rule [Cds-OsH_Cds;OJ-O2s] Euclidian distance = 1.0 family: R_Addition_MultipleBond""")
H298 (kcal/mol) = 0.01
S298 (cal/mol*K) = -25.75
G298 (kcal/mol) = 7.69
! Template reaction: R_Addition_MultipleBond ! Flux pairs: HO2(7), S(986); C2H4O(223), S(986); ! Estimated using template [Cds_Cds;OJ-O2s] for rate rule [Cds-OsH_Cds;OJ-O2s] ! Euclidian distance = 1.0 ! family: R_Addition_MultipleBond HO2(7)+C2H4O(223)=S(986) 1.910570e+01 3.201 7.200
2172. HO2(7) + C2H4O(223) ⇔ S(987) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.2+3.1+4.3+5.0
Arrhenius(A=(0.000336243,'m^3/(mol*s)'), n=2.89, Ea=(39.748,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cds-HH_Cds;OJ-O2s] for rate rule [Cds-HH_Cds-OsH;OJ-O2s] Euclidian distance = 1.0 family: R_Addition_MultipleBond""")
H298 (kcal/mol) = 1.95
S298 (cal/mol*K) = -28.72
G298 (kcal/mol) = 10.51
! Template reaction: R_Addition_MultipleBond ! Flux pairs: HO2(7), S(987); C2H4O(223), S(987); ! Estimated using template [Cds-HH_Cds;OJ-O2s] for rate rule [Cds-HH_Cds-OsH;OJ-O2s] ! Euclidian distance = 1.0 ! family: R_Addition_MultipleBond HO2(7)+C2H4O(223)=S(987) 3.362431e+02 2.890 9.500
2173. CH2O2(18) + C2H5O(189) ⇔ CH3O2(12) + C2H4O(223) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.0+6.0+6.0+6.0
Arrhenius(A=(9.64e+11,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 25 used for C_rad/H2/O;C/H2/Nd_Csrad Exact match found for rate rule [C_rad/H2/O;C/H2/Nd_Csrad] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -76.26
S298 (cal/mol*K) = -9.51
G298 (kcal/mol) = -73.43
! Template reaction: Disproportionation ! Flux pairs: CH2O2(18), CH3O2(12); C2H5O(189), C2H4O(223); ! From training reaction 25 used for C_rad/H2/O;C/H2/Nd_Csrad ! Exact match found for rate rule [C_rad/H2/O;C/H2/Nd_Csrad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation CH2O2(18)+C2H5O(189)=CH3O2(12)+C2H4O(223) 9.640000e+11 0.000 0.000
2174. CH2O2(18) + C2H5O(225) ⇔ CH3O2(12) + C2H4O(223) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.9+6.9+6.9+6.9
Arrhenius(A=(8.67e+12,'cm^3/(mol*s)','*|/',5), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 8 used for C_rad/H2/O;Cmethyl_Csrad Exact match found for rate rule [C_rad/H2/O;Cmethyl_Csrad] Euclidian distance = 0 Multiplied by reaction path degeneracy 3.0 family: Disproportionation""")
H298 (kcal/mol) = -68.88
S298 (cal/mol*K) = -8.17
G298 (kcal/mol) = -66.45
! Template reaction: Disproportionation ! From training reaction 8 used for C_rad/H2/O;Cmethyl_Csrad ! Exact match found for rate rule [C_rad/H2/O;Cmethyl_Csrad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 3.0 ! family: Disproportionation CH2O2(18)+C2H5O(225)=CH3O2(12)+C2H4O(223) 8.670000e+12 0.000 0.000
2175. CH3O2(12) + C2H4O(223) ⇔ COO(15) + C2H3O(288) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.8+3.4+4.6+5.3
Arrhenius(A=(0.092,'cm^3/(mol*s)','*|/',3), n=3.96, Ea=(27.7399,'kJ/mol'), T0=(1,'K'), Tmin=(600,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O_sec;OOC] for rate rule [O/H/OneDeC;OOC] Euclidian distance = 2.0 family: H_Abstraction""")
H298 (kcal/mol) = -2.61
S298 (cal/mol*K) = 0.57
G298 (kcal/mol) = -2.78
! Template reaction: H_Abstraction ! Flux pairs: CH3O2(12), COO(15); C2H4O(223), C2H3O(288); ! Estimated using template [O_sec;OOC] for rate rule [O/H/OneDeC;OOC] ! Euclidian distance = 2.0 ! family: H_Abstraction CH3O2(12)+C2H4O(223)=COO(15)+C2H3O(288) 9.200000e-02 3.960 6.630
2176. COO(15) + C2H3O(403) ⇔ CH3O2(12) + C2H4O(223) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.1+5.3+5.6+5.9
Arrhenius(A=(4.375e-07,'m^3/(mol*s)'), n=3.59, Ea=(-16.8615,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O/H/NonDeO;Cd_sec_rad] for rate rule [O/H/NonDeO;Cd_rad/NonDeO] Euclidian distance = 1.0 family: H_Abstraction""")
H298 (kcal/mol) = -21.12
S298 (cal/mol*K) = -6.16
G298 (kcal/mol) = -19.29
! Template reaction: H_Abstraction ! Flux pairs: COO(15), CH3O2(12); C2H3O(403), C2H4O(223); ! Estimated using template [O/H/NonDeO;Cd_sec_rad] for rate rule [O/H/NonDeO;Cd_rad/NonDeO] ! Euclidian distance = 1.0 ! family: H_Abstraction COO(15)+C2H3O(403)=CH3O2(12)+C2H4O(223) 4.375000e-01 3.590 -4.030
2177. COO(15) + C2H3O(252) ⇔ CH3O2(12) + C2H4O(223) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+6.2+6.3+6.4
Arrhenius(A=(1e-06,'m^3/(mol*s)'), n=3.52, Ea=(-31.2963,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [O/H/NonDeO;Cd_pri_rad] Euclidian distance = 0 family: H_Abstraction""")
H298 (kcal/mol) = -23.00
S298 (cal/mol*K) = -1.17
G298 (kcal/mol) = -22.65
! Template reaction: H_Abstraction ! Flux pairs: COO(15), CH3O2(12); C2H3O(252), C2H4O(223); ! Estimated using an average for rate rule [O/H/NonDeO;Cd_pri_rad] ! Euclidian distance = 0 ! family: H_Abstraction COO(15)+C2H3O(252)=CH3O2(12)+C2H4O(223) 1.000000e+00 3.520 -7.480
2178. CH3O2(12) + C2H4O(223) ⇔ S(988) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.8+3.3+4.4+5.1
Arrhenius(A=(1.91057e-05,'m^3/(mol*s)'), n=3.20111, Ea=(30.1248,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cds_Cds;OJ-O2s] for rate rule [Cds-OsH_Cds;OJ-O2s] Euclidian distance = 1.0 family: R_Addition_MultipleBond""")
H298 (kcal/mol) = -3.06
S298 (cal/mol*K) = -26.89
G298 (kcal/mol) = 4.96
! Template reaction: R_Addition_MultipleBond ! Flux pairs: CH3O2(12), S(988); C2H4O(223), S(988); ! Estimated using template [Cds_Cds;OJ-O2s] for rate rule [Cds-OsH_Cds;OJ-O2s] ! Euclidian distance = 1.0 ! family: R_Addition_MultipleBond CH3O2(12)+C2H4O(223)=S(988) 1.910570e+01 3.201 7.200
2179. CH3O2(12) + C2H4O(223) ⇔ S(989) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.2+3.1+4.3+5.0
Arrhenius(A=(0.000336243,'m^3/(mol*s)'), n=2.89, Ea=(39.748,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cds-HH_Cds;OJ-O2s] for rate rule [Cds-HH_Cds-OsH;OJ-O2s] Euclidian distance = 1.0 family: R_Addition_MultipleBond""")
H298 (kcal/mol) = -1.12
S298 (cal/mol*K) = -29.86
G298 (kcal/mol) = 7.77
! Template reaction: R_Addition_MultipleBond ! Flux pairs: CH3O2(12), S(989); C2H4O(223), S(989); ! Estimated using template [Cds-HH_Cds;OJ-O2s] for rate rule [Cds-HH_Cds-OsH;OJ-O2s] ! Euclidian distance = 1.0 ! family: R_Addition_MultipleBond CH3O2(12)+C2H4O(223)=S(989) 3.362431e+02 2.890 9.500
2180. H(6) + C2H4O(223) ⇔ H2(4) + C2H3O(288) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.5+5.4+6.2+6.6
Arrhenius(A=(2.4e+08,'cm^3/(mol*s)'), n=1.5, Ea=(27.6981,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Matched reaction 690 H + C2H4O-2 <=> H2 + C2H3O-3 in H_Abstraction/training This reaction matched rate rule [O/H/OneDeC;H_rad] family: H_Abstraction""")
H298 (kcal/mol) = -18.62
S298 (cal/mol*K) = 4.60
G298 (kcal/mol) = -19.99
! Template reaction: H_Abstraction ! Flux pairs: H(6), H2(4); C2H4O(223), C2H3O(288); ! Matched reaction 690 H + C2H4O-2 <=> H2 + C2H3O-3 in H_Abstraction/training ! This reaction matched rate rule [O/H/OneDeC;H_rad] ! family: H_Abstraction H(6)+C2H4O(223)=H2(4)+C2H3O(288) 2.400000e+08 1.500 6.620
2181. H2(4) + C2H3O(403) ⇔ H(6) + C2H4O(223) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.0+3.8+5.1+5.9
Arrhenius(A=(2.38292e-08,'m^3/(mol*s)'), n=4.34, Ea=(29.7994,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [H2;Cd_sec_rad] for rate rule [H2;Cd_rad/NonDeO] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: H_Abstraction""")
H298 (kcal/mol) = -5.12
S298 (cal/mol*K) = -10.20
G298 (kcal/mol) = -2.08
! Template reaction: H_Abstraction ! Flux pairs: H2(4), H(6); C2H3O(403), C2H4O(223); ! Estimated using template [H2;Cd_sec_rad] for rate rule [H2;Cd_rad/NonDeO] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: H_Abstraction H2(4)+C2H3O(403)=H(6)+C2H4O(223) 2.382924e-02 4.340 7.122
2182. H(6) + C2H4O(223) ⇔ H2(4) + C2H3O(252) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.9+4.5+5.9+6.8
Arrhenius(A=(120,'cm^3/(mol*s)'), n=3.62, Ea=(47.1369,'kJ/mol'), T0=(1,'K'), comment="""From training reaction 217 used for Cd/H2/NonDeC;H_rad Exact match found for rate rule [Cd/H2/NonDeC;H_rad] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: H_Abstraction""")
H298 (kcal/mol) = 6.99
S298 (cal/mol*K) = 5.20
G298 (kcal/mol) = 5.44
! Template reaction: H_Abstraction ! Flux pairs: H(6), H2(4); C2H4O(223), C2H3O(252); ! From training reaction 217 used for Cd/H2/NonDeC;H_rad ! Exact match found for rate rule [Cd/H2/NonDeC;H_rad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: H_Abstraction H(6)+C2H4O(223)=H2(4)+C2H3O(252) 1.200000e+02 3.620 11.266
2183. H(6) + C2H4O(223) ⇔ C2H5O(225) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.8+6.9+7.0
Arrhenius(A=(6.67e+12,'cm^3/(mol*s)'), n=0.1, Ea=(6.4601,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Matched reaction 2816 H + C2H4O-2 <=> C2H5O-4 in R_Addition_MultipleBond/training This reaction matched rate rule [Cds-HH_Cds-OsH;HJ] family: R_Addition_MultipleBond""")
H298 (kcal/mol) = -30.03
S298 (cal/mol*K) = -18.54
G298 (kcal/mol) = -24.51
! Template reaction: R_Addition_MultipleBond ! Flux pairs: H(6), C2H5O(225); C2H4O(223), C2H5O(225); ! Matched reaction 2816 H + C2H4O-2 <=> C2H5O-4 in R_Addition_MultipleBond/training ! This reaction matched rate rule [Cds-HH_Cds-OsH;HJ] ! family: R_Addition_MultipleBond H(6)+C2H4O(223)=C2H5O(225) 6.670000e+12 0.100 1.544
2185. O(T)(10) + C2H5O(225) ⇔ OH(D)(9) + C2H4O(223) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.8+7.9+8.0+8.1
Arrhenius(A=(368035,'m^3/(mol*s)'), n=0.75, Ea=(-1.86188,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Y_1centerbirad;Cmethyl_Csrad] + [O_atom_triplet;Cmethyl_Rrad] for rate rule [O_atom_triplet;Cmethyl_Csrad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 3.0 family: Disproportionation""")
H298 (kcal/mol) = -72.78
S298 (cal/mol*K) = -3.41
G298 (kcal/mol) = -71.76
! Template reaction: Disproportionation ! Estimated using average of templates [Y_1centerbirad;Cmethyl_Csrad] + [O_atom_triplet;Cmethyl_Rrad] for rate rule [O_atom_triplet;Cmethyl_Csrad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 3.0 ! family: Disproportionation O(T)(10)+C2H5O(225)=OH(D)(9)+C2H4O(223) 3.680353e+11 0.750 -0.445
2186. OH(D)(9) + C2H4O(223) ⇔ H2O(35) + C2H3O(288) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.6+6.1+6.5+6.7
Arrhenius(A=(1.2e+06,'cm^3/(mol*s)'), n=2, Ea=(-1.046,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Matched reaction 692 OH + C2H4O-2 <=> H2O_p + C2H3O-3 in H_Abstraction/training This reaction matched rate rule [O/H/OneDeC;O_pri_rad] family: H_Abstraction""")
H298 (kcal/mol) = -33.18
S298 (cal/mol*K) = 1.91
G298 (kcal/mol) = -33.75
! Template reaction: H_Abstraction ! Flux pairs: OH(D)(9), H2O(35); C2H4O(223), C2H3O(288); ! Matched reaction 692 OH + C2H4O-2 <=> H2O_p + C2H3O-3 in H_Abstraction/training ! This reaction matched rate rule [O/H/OneDeC;O_pri_rad] ! family: H_Abstraction OH(D)(9)+C2H4O(223)=H2O(35)+C2H3O(288) 1.200000e+06 2.000 -0.250
2187. OH(D)(9) + C2H4O(223) ⇔ H2O(35) + C2H3O(403) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.4+4.7+5.6+6.2
Arrhenius(A=(0.0015369,'m^3/(mol*s)'), n=2.951, Ea=(26.3968,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cd_H;O_pri_rad] for rate rule [Cd/H/NonDeO;O_pri_rad] Euclidian distance = 2.0 family: H_Abstraction""")
H298 (kcal/mol) = -9.44
S298 (cal/mol*K) = 7.51
G298 (kcal/mol) = -11.68
! Template reaction: H_Abstraction ! Flux pairs: OH(D)(9), H2O(35); C2H4O(223), C2H3O(403); ! Estimated using template [Cd_H;O_pri_rad] for rate rule [Cd/H/NonDeO;O_pri_rad] ! Euclidian distance = 2.0 ! family: H_Abstraction OH(D)(9)+C2H4O(223)=H2O(35)+C2H3O(403) 1.536897e+03 2.951 6.309
2188. OH(D)(9) + C2H4O(223) ⇔ H2O(35) + C2H3O(252) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.5+5.6+6.3+6.8
Arrhenius(A=(0.065,'cm^3/(mol*s)'), n=4.2, Ea=(-3.59824,'kJ/mol'), T0=(1,'K'), comment="""From training reaction 218 used for Cd/H2/NonDeC;O_pri_rad Exact match found for rate rule [Cd/H2/NonDeC;O_pri_rad] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: H_Abstraction""")
H298 (kcal/mol) = -7.56
S298 (cal/mol*K) = 2.52
G298 (kcal/mol) = -8.31
! Template reaction: H_Abstraction ! Flux pairs: OH(D)(9), H2O(35); C2H4O(223), C2H3O(252); ! From training reaction 218 used for Cd/H2/NonDeC;O_pri_rad ! Exact match found for rate rule [Cd/H2/NonDeC;O_pri_rad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: H_Abstraction OH(D)(9)+C2H4O(223)=H2O(35)+C2H3O(252) 6.500000e-02 4.200 -0.860
2189. OH(D)(9) + C2H4O(223) ⇔ S(990) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.5+6.4+6.4+6.5
Arrhenius(A=(931.236,'m^3/(mol*s)'), n=1.015, Ea=(-7.322,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cds_Cds;OJ_pri] for rate rule [Cds-OsH_Cds;OJ_pri] Euclidian distance = 1.0 family: R_Addition_MultipleBond""")
H298 (kcal/mol) = -26.69
S298 (cal/mol*K) = -24.85
G298 (kcal/mol) = -19.29
! Template reaction: R_Addition_MultipleBond ! Flux pairs: OH(D)(9), S(990); C2H4O(223), S(990); ! Estimated using template [Cds_Cds;OJ_pri] for rate rule [Cds-OsH_Cds;OJ_pri] ! Euclidian distance = 1.0 ! family: R_Addition_MultipleBond OH(D)(9)+C2H4O(223)=S(990) 9.312357e+08 1.015 -1.750
2190. OH(D)(9) + C2H4O(223) ⇔ S(991) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.5+6.4+6.4+6.5
Arrhenius(A=(931.236,'m^3/(mol*s)'), n=1.015, Ea=(-7.322,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cds-HH_Cds;OJ_pri] for rate rule [Cds-HH_Cds-OsH;OJ_pri] Euclidian distance = 1.0 family: R_Addition_MultipleBond""")
H298 (kcal/mol) = -24.27
S298 (cal/mol*K) = -24.35
G298 (kcal/mol) = -17.02
! Template reaction: R_Addition_MultipleBond ! Flux pairs: OH(D)(9), S(991); C2H4O(223), S(991); ! Estimated using template [Cds-HH_Cds;OJ_pri] for rate rule [Cds-HH_Cds-OsH;OJ_pri] ! Euclidian distance = 1.0 ! family: R_Addition_MultipleBond OH(D)(9)+C2H4O(223)=S(991) 9.312357e+08 1.015 -1.750
2191. S(992) ⇔ CH2O(25) + C2H4O(223) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -59.36
S298 (cal/mol*K) = 22.37
G298 (kcal/mol) = -66.03
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(992), C2H4O(223); S(992), CH2O(25); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(992)=CH2O(25)+C2H4O(223) 5.000000e+12 0.000 0.000
2192. S(993) ⇔ CH2O(25) + C2H4O(223) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -63.67
S298 (cal/mol*K) = 22.28
G298 (kcal/mol) = -70.31
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(993), C2H4O(223); S(993), CH2O(25); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(993)=CH2O(25)+C2H4O(223) 5.000000e+12 0.000 0.000
2193. S(994) ⇔ CH2O(25) + C2H4O(223) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -60.93
S298 (cal/mol*K) = 23.01
G298 (kcal/mol) = -67.79
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(994), C2H4O(223); S(994), CH2O(25); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(994)=CH2O(25)+C2H4O(223) 5.000000e+12 0.000 0.000
2194. S(995) ⇔ CH2O(25) + C2H4O(223) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -58.68
S298 (cal/mol*K) = 22.76
G298 (kcal/mol) = -65.46
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(995), C2H4O(223); S(995), CH2O(25); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(995)=CH2O(25)+C2H4O(223) 5.000000e+12 0.000 0.000
2195. CH2O(25) + C2H4O(223) ⇔ S(996) 2+2_cycloaddition_Cd
T/[K] 500100015002000
log10(k/[mole,m,s]) -19.3-6.6-2.2+0.1
Arrhenius(A=(1.05605e+06,'cm^3/(mol*s)'), n=1.86, Ea=(232.9,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [db;doublebond] for rate rule [db_2H_HNd;mb_CO_2H] Euclidian distance = 3.605551275463989 family: 2+2_cycloaddition_Cd""")
H298 (kcal/mol) = -4.48
S298 (cal/mol*K) = -37.44
G298 (kcal/mol) = 6.68
! Template reaction: 2+2_cycloaddition_Cd ! Flux pairs: CH2O(25), S(996); C2H4O(223), S(996); ! Estimated using template [db;doublebond] for rate rule [db_2H_HNd;mb_CO_2H] ! Euclidian distance = 3.605551275463989 ! family: 2+2_cycloaddition_Cd CH2O(25)+C2H4O(223)=S(996) 1.056050e+06 1.860 55.664
2196. CH2O(25) + C2H4O(223) ⇔ S(997) 2+2_cycloaddition_Cd
T/[K] 500100015002000
log10(k/[mole,m,s]) -19.3-6.6-2.2+0.1
Arrhenius(A=(1.05605e+06,'cm^3/(mol*s)'), n=1.86, Ea=(232.9,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [db;doublebond] for rate rule [db_2H_HNd;mb_OC_2H] Euclidian distance = 3.605551275463989 family: 2+2_cycloaddition_Cd""")
H298 (kcal/mol) = 2.25
S298 (cal/mol*K) = -39.61
G298 (kcal/mol) = 14.06
! Template reaction: 2+2_cycloaddition_Cd ! Flux pairs: CH2O(25), S(997); C2H4O(223), S(997); ! Estimated using template [db;doublebond] for rate rule [db_2H_HNd;mb_OC_2H] ! Euclidian distance = 3.605551275463989 ! family: 2+2_cycloaddition_Cd CH2O(25)+C2H4O(223)=S(997) 1.056050e+06 1.860 55.664
2198. CHO(34) + C2H5O(225) ⇔ CH2O(25) + C2H4O(223) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.9+7.8+7.7+7.7
Arrhenius(A=(5.97286e+08,'m^3/(mol*s)'), n=-0.34, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Y_rad;Cmethyl_Csrad] + [CO_pri_rad;XH_s_Rrad] for rate rule [CO_pri_rad;Cmethyl_Csrad] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 3.0 family: Disproportionation""")
H298 (kcal/mol) = -58.42
S298 (cal/mol*K) = -10.25
G298 (kcal/mol) = -55.37
! Template reaction: Disproportionation ! Estimated using average of templates [Y_rad;Cmethyl_Csrad] + [CO_pri_rad;XH_s_Rrad] for rate rule [CO_pri_rad;Cmethyl_Csrad] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 3.0 ! family: Disproportionation CHO(34)+C2H5O(225)=CH2O(25)+C2H4O(223) 5.972864e+14 -0.340 0.000
2199. CH3O(36) + C2H3O(403) ⇔ CH2O(25) + C2H4O(223) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.5+7.5+7.5+7.5
Arrhenius(A=(3.01e+13,'cm^3/(mol*s)','*|/',2.5), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [Cd_rad;O_Csrad] for rate rule [Cd_rad/NonDeO;O_Csrad] Euclidian distance = 2.0 family: Disproportionation""")
H298 (kcal/mol) = -77.84
S298 (cal/mol*K) = -13.13
G298 (kcal/mol) = -73.93
! Template reaction: Disproportionation ! Estimated using template [Cd_rad;O_Csrad] for rate rule [Cd_rad/NonDeO;O_Csrad] ! Euclidian distance = 2.0 ! family: Disproportionation CH3O(36)+C2H3O(403)=CH2O(25)+C2H4O(223) 3.010000e+13 0.000 0.000
2200. CH3O(36) + C2H3O(252) ⇔ CH2O(25) + C2H4O(223) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.5+7.5+7.5+7.5
Arrhenius(A=(3.01e+13,'cm^3/(mol*s)','*|/',2.5), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 63 used for Cd_pri_rad;O_Csrad Exact match found for rate rule [Cd_pri_rad;O_Csrad] Euclidian distance = 0 family: Disproportionation""")
H298 (kcal/mol) = -79.72
S298 (cal/mol*K) = -8.13
G298 (kcal/mol) = -77.29
! Template reaction: Disproportionation ! From training reaction 63 used for Cd_pri_rad;O_Csrad ! Exact match found for rate rule [Cd_pri_rad;O_Csrad] ! Euclidian distance = 0 ! family: Disproportionation CH3O(36)+C2H3O(252)=CH2O(25)+C2H4O(223) 3.010000e+13 0.000 0.000
2201. CH3O(36) + C2H3O(288) ⇔ CH2O(25) + C2H4O(223) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.2+7.2+7.2+7.2
Arrhenius(A=(1.70766e+07,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O_sec_rad;O_Csrad] for rate rule [O_rad/OneDe;O_Csrad] Euclidian distance = 1.0 family: Disproportionation""")
H298 (kcal/mol) = -54.10
S298 (cal/mol*K) = -7.53
G298 (kcal/mol) = -51.86
! Template reaction: Disproportionation ! Estimated using template [O_sec_rad;O_Csrad] for rate rule [O_rad/OneDe;O_Csrad] ! Euclidian distance = 1.0 ! family: Disproportionation CH3O(36)+C2H3O(288)=CH2O(25)+C2H4O(223) 1.707659e+13 0.000 0.000
2202. CH3O(17) + C2H3O(403) ⇔ CH2O(25) + C2H4O(223) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+6.6+6.4+6.3
Arrhenius(A=(4.56e+08,'m^3/(mol*s)'), n=-0.7, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cd_rad;Cmethyl_Rrad] for rate rule [Cd_rad/NonDeO;Cmethyl_Orad] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 3.0 family: Disproportionation""")
H298 (kcal/mol) = -85.60
S298 (cal/mol*K) = -12.74
G298 (kcal/mol) = -81.80
! Template reaction: Disproportionation ! Estimated using template [Cd_rad;Cmethyl_Rrad] for rate rule [Cd_rad/NonDeO;Cmethyl_Orad] ! Euclidian distance = 2.23606797749979 ! Multiplied by reaction path degeneracy 3.0 ! family: Disproportionation CH3O(17)+C2H3O(403)=CH2O(25)+C2H4O(223) 4.560000e+14 -0.700 0.000
2203. CH3O(17) + C2H3O(252) ⇔ CH2O(25) + C2H4O(223) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+6.6+6.4+6.3
Arrhenius(A=(4.56e+14,'cm^3/(mol*s)','*|/',1.5), n=-0.7, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [Cd_pri_rad;Cmethyl_Rrad] for rate rule [Cd_pri_rad;Cmethyl_Orad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 3.0 family: Disproportionation""")
H298 (kcal/mol) = -87.48
S298 (cal/mol*K) = -7.75
G298 (kcal/mol) = -85.17
! Template reaction: Disproportionation ! Estimated using template [Cd_pri_rad;Cmethyl_Rrad] for rate rule [Cd_pri_rad;Cmethyl_Orad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 3.0 ! family: Disproportionation CH3O(17)+C2H3O(252)=CH2O(25)+C2H4O(223) 4.560000e+14 -0.700 0.000
2204. CH3O(17) + C2H3O(288) ⇔ CH2O(25) + C2H4O(223) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.3+7.5+7.7+7.9
Arrhenius(A=(1470.05,'m^3/(mol*s)'), n=1.39667, Ea=(-3.47621,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [O_rad;Cmethyl_Rrad] + [O_sec_rad;XH_s_Rrad] for rate rule [O_rad/OneDe;Cmethyl_Orad] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 3.0 family: Disproportionation""")
H298 (kcal/mol) = -61.86
S298 (cal/mol*K) = -7.15
G298 (kcal/mol) = -59.73
! Template reaction: Disproportionation ! Estimated using average of templates [O_rad;Cmethyl_Rrad] + [O_sec_rad;XH_s_Rrad] for rate rule [O_rad/OneDe;Cmethyl_Orad] ! Euclidian distance = 2.23606797749979 ! Multiplied by reaction path degeneracy 3.0 ! family: Disproportionation CH3O(17)+C2H3O(288)=CH2O(25)+C2H4O(223) 1.470052e+09 1.397 -0.831
2205. S(998) ⇔ CH2O(25) + C2H4O(223) Retroene
T/[K] 500100015002000
log10(k/[mole,m,s]) -7.4+2.5+5.6+7.1
Arrhenius(A=(8.75751e+21,'s^-1'), n=-2.8733, Ea=(206.902,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.2181496522400757, var=7.835807828637173, Tref=1000.0, N=31, correlation='Root_1R!H->C',), comment="""BM rule fitted to 2 training reactions at node Root_1R!H->C Total Standard Deviation in ln(k): 6.159871971405523 Exact match found for rate rule [Root_1R!H->C] Euclidian distance = 0 Multiplied by reaction path degeneracy 3.0 family: Retroene""")
H298 (kcal/mol) = 5.43
S298 (cal/mol*K) = 31.79
G298 (kcal/mol) = -4.04
! Template reaction: Retroene ! Flux pairs: S(998), CH2O(25); S(998), C2H4O(223); ! BM rule fitted to 2 training reactions at node Root_1R!H->C ! Total Standard Deviation in ln(k): 6.159871971405523 ! Exact match found for rate rule [Root_1R!H->C] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 3.0 ! family: Retroene S(998)=CH2O(25)+C2H4O(223) 8.757510e+21 -2.873 49.451
2206. S(999) ⇔ CH2O(25) + C2H4O(223) Retroene
T/[K] 500100015002000
log10(k/[mole,m,s]) -10.9+0.5+4.1+5.9
Arrhenius(A=(3.29914e+17,'s^-1'), n=-1.73308, Ea=(226.782,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.16692063000437535, var=8.814681701569807, Tref=1000.0, N=65, correlation='Root',), comment="""BM rule fitted to 2 training reactions at node Root Total Standard Deviation in ln(k): 6.371362717619001 Exact match found for rate rule [Root] Euclidian distance = 0 family: Retroene""")
H298 (kcal/mol) = 19.70
S298 (cal/mol*K) = 28.17
G298 (kcal/mol) = 11.30
! Template reaction: Retroene ! Flux pairs: S(999), CH2O(25); S(999), C2H4O(223); ! BM rule fitted to 2 training reactions at node Root ! Total Standard Deviation in ln(k): 6.371362717619001 ! Exact match found for rate rule [Root] ! Euclidian distance = 0 ! family: Retroene S(999)=CH2O(25)+C2H4O(223) 3.299140e+17 -1.733 54.202
2207. H2O(35) + C2H4O(223) ⇔ OCCO(1000) 1,3_Insertion_ROR
T/[K] 500100015002000
log10(k/[mole,m,s]) -20.8-7.6-2.9-0.5
Arrhenius(A=(454,'cm^3/(mol*s)'), n=2.74, Ea=(238.07,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""From training reaction 8 used for Cd/H/Nd_Cd/H2;H_OH Exact match found for rate rule [Cd/H/Nd_Cd/H2;H_OH] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: 1,3_Insertion_ROR""")
H298 (kcal/mol) = -0.90
S298 (cal/mol*K) = -27.78
G298 (kcal/mol) = 7.38
! Template reaction: 1,3_Insertion_ROR ! Flux pairs: H2O(35), OCCO(1000); C2H4O(223), OCCO(1000); ! From training reaction 8 used for Cd/H/Nd_Cd/H2;H_OH ! Exact match found for rate rule [Cd/H/Nd_Cd/H2;H_OH] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: 1,3_Insertion_ROR H2O(35)+C2H4O(223)=OCCO(1000) 4.540000e+02 2.740 56.900
2208. H2O(35) + C2H4O(223) ⇔ S(1001) 1,3_Insertion_ROR
T/[K] 500100015002000
log10(k/[mole,m,s]) -18.2-6.2-2.0+0.2
Arrhenius(A=(130.4,'cm^3/(mol*s)'), n=2.92, Ea=(212.129,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""From training reaction 9 used for Cd/H2_Cd/H/Nd;H_OH Exact match found for rate rule [Cd/H2_Cd/H/Nd;H_OH] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: 1,3_Insertion_ROR""")
H298 (kcal/mol) = -10.70
S298 (cal/mol*K) = -28.24
G298 (kcal/mol) = -2.29
! Template reaction: 1,3_Insertion_ROR ! Flux pairs: H2O(35), S(1001); C2H4O(223), S(1001); ! From training reaction 9 used for Cd/H2_Cd/H/Nd;H_OH ! Exact match found for rate rule [Cd/H2_Cd/H/Nd;H_OH] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: 1,3_Insertion_ROR H2O(35)+C2H4O(223)=S(1001) 1.304000e+02 2.920 50.700
2210. OH(D)(9) + C2H5O(225) ⇔ H2O(35) + C2H4O(223) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.9+7.9+7.9+7.9
Arrhenius(A=(7.23e+13,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 13 used for O_pri_rad;Cmethyl_Csrad Exact match found for rate rule [O_pri_rad;Cmethyl_Csrad] Euclidian distance = 0 Multiplied by reaction path degeneracy 3.0 family: Disproportionation""")
H298 (kcal/mol) = -88.73
S298 (cal/mol*K) = -7.76
G298 (kcal/mol) = -86.42
! Template reaction: Disproportionation ! From training reaction 13 used for O_pri_rad;Cmethyl_Csrad ! Exact match found for rate rule [O_pri_rad;Cmethyl_Csrad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 3.0 ! family: Disproportionation OH(D)(9)+C2H5O(225)=H2O(35)+C2H4O(223) 7.230000e+13 0.000 0.000
2212. C2H5(58) + C2H5O(225) ⇔ C2H4O(223) + CC(14) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.9+6.8+6.7+6.7
Arrhenius(A=(6.9e+13,'cm^3/(mol*s)','*|/',1.1), n=-0.35, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 6 used for C_rad/H2/Cs;Cmethyl_Csrad Exact match found for rate rule [C_rad/H2/Cs;Cmethyl_Csrad] Euclidian distance = 0 Multiplied by reaction path degeneracy 3.0 family: Disproportionation""")
H298 (kcal/mol) = -71.07
S298 (cal/mol*K) = -13.67
G298 (kcal/mol) = -66.99
! Template reaction: Disproportionation ! From training reaction 6 used for C_rad/H2/Cs;Cmethyl_Csrad ! Exact match found for rate rule [C_rad/H2/Cs;Cmethyl_Csrad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 3.0 ! family: Disproportionation C2H5(58)+C2H5O(225)=C2H4O(223)+CC(14) 6.900000e+13 -0.350 0.000
2213. O(T)(10) + C2H4O(223) ⇔ OH(D)(9) + C2H3O(288) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.5+5.8+6.4+6.7
Arrhenius(A=(1.7e+08,'cm^3/(mol*s)'), n=1.5, Ea=(17.2799,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Matched reaction 691 C2H4O-2 + O_rad <=> HO + C2H3O-3 in H_Abstraction/training This reaction matched rate rule [O/H/OneDeC;O_atom_triplet] family: H_Abstraction""")
H298 (kcal/mol) = -17.22
S298 (cal/mol*K) = 6.26
G298 (kcal/mol) = -19.08
! Template reaction: H_Abstraction ! Flux pairs: O(T)(10), OH(D)(9); C2H4O(223), C2H3O(288); ! Matched reaction 691 C2H4O-2 + O_rad <=> HO + C2H3O-3 in H_Abstraction/training ! This reaction matched rate rule [O/H/OneDeC;O_atom_triplet] ! family: H_Abstraction O(T)(10)+C2H4O(223)=OH(D)(9)+C2H3O(288) 1.700000e+08 1.500 4.130
2214. OH(D)(9) + C2H3O(403) ⇔ O(T)(10) + C2H4O(223) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.8+4.0+5.0+5.6
Arrhenius(A=(5.82708e-08,'m^3/(mol*s)'), n=4.04864, Ea=(18.3963,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [X_H_or_Xrad_H_Xbirad_H_Xtrirad_H;Cd_sec_rad] for rate rule [OH_rad_H;Cd_rad/NonDeO] Euclidian distance = 2.23606797749979 family: H_Abstraction""")
H298 (kcal/mol) = -6.51
S298 (cal/mol*K) = -11.85
G298 (kcal/mol) = -2.98
! Template reaction: H_Abstraction ! Flux pairs: OH(D)(9), O(T)(10); C2H3O(403), C2H4O(223); ! Estimated using template [X_H_or_Xrad_H_Xbirad_H_Xtrirad_H;Cd_sec_rad] for rate rule [OH_rad_H;Cd_rad/NonDeO] ! Euclidian distance = 2.23606797749979 ! family: H_Abstraction OH(D)(9)+C2H3O(403)=O(T)(10)+C2H4O(223) 5.827083e-02 4.049 4.397
2215. O(T)(10) + C2H4O(223) ⇔ OH(D)(9) + C2H3O(252) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -6.1+0.5+2.9+4.1
Arrhenius(A=(7.56e+06,'cm^3/(mol*s)'), n=1.91, Ea=(116.399,'kJ/mol'), T0=(1,'K'), Tmin=(290,'K'), Tmax=(1510,'K'), comment="""From training reaction 342 used for Cd/H2/NonDeC;O_atom_triplet Exact match found for rate rule [Cd/H2/NonDeC;O_atom_triplet] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: H_Abstraction""")
H298 (kcal/mol) = 8.39
S298 (cal/mol*K) = 6.86
G298 (kcal/mol) = 6.35
! Template reaction: H_Abstraction ! Flux pairs: O(T)(10), OH(D)(9); C2H4O(223), C2H3O(252); ! From training reaction 342 used for Cd/H2/NonDeC;O_atom_triplet ! Exact match found for rate rule [Cd/H2/NonDeC;O_atom_triplet] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: H_Abstraction O(T)(10)+C2H4O(223)=OH(D)(9)+C2H3O(252) 7.560000e+06 1.910 27.820
2216. O(T)(10) + C2H4O(223) ⇔ S(1002) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.7+6.8+7.0+7.2
Arrhenius(A=(53.4257,'m^3/(mol*s)'), n=1.6025, Ea=(-5.753,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cds_Cds;O_atom_triplet] for rate rule [Cds-OsH_Cds;O_atom_triplet] Euclidian distance = 1.0 family: R_Addition_MultipleBond""")
H298 (kcal/mol) = -23.65
S298 (cal/mol*K) = -17.10
G298 (kcal/mol) = -18.55
! Template reaction: R_Addition_MultipleBond ! Flux pairs: O(T)(10), S(1002); C2H4O(223), S(1002); ! Estimated using template [Cds_Cds;O_atom_triplet] for rate rule [Cds-OsH_Cds;O_atom_triplet] ! Euclidian distance = 1.0 ! family: R_Addition_MultipleBond O(T)(10)+C2H4O(223)=S(1002) 5.342568e+07 1.603 -1.375
2217. O(T)(10) + C2H4O(223) ⇔ S(1003) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.6+6.8+7.0+7.1
Arrhenius(A=(68.4485,'m^3/(mol*s)'), n=1.565, Ea=(-5.6484,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cds-HH_Cds;O_atom_triplet] for rate rule [Cds-HH_Cds-OsH;O_atom_triplet] Euclidian distance = 1.0 family: R_Addition_MultipleBond""")
H298 (kcal/mol) = -21.22
S298 (cal/mol*K) = -17.98
G298 (kcal/mol) = -15.87
! Template reaction: R_Addition_MultipleBond ! Flux pairs: O(T)(10), S(1003); C2H4O(223), S(1003); ! Estimated using template [Cds-HH_Cds;O_atom_triplet] for rate rule [Cds-HH_Cds-OsH;O_atom_triplet] ! Euclidian distance = 1.0 ! family: R_Addition_MultipleBond O(T)(10)+C2H4O(223)=S(1003) 6.844852e+07 1.565 -1.350
2218. CO(61) + C2H5O(189) ⇔ CHO(34) + C2H4O(223) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.6+6.6+6.6+6.6
Arrhenius(A=(3.62e+12,'cm^3/(mol*s)','*|/',5), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [Y_1centerbirad;C/H2/Nd_Csrad] for rate rule [CO_birad_triplet;C/H2/Nd_Csrad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -126.53
S298 (cal/mol*K) = -12.02
G298 (kcal/mol) = -122.95
! Template reaction: Disproportionation ! Flux pairs: CO(61), C2H4O(223); C2H5O(189), CHO(34); ! Estimated using template [Y_1centerbirad;C/H2/Nd_Csrad] for rate rule [CO_birad_triplet;C/H2/Nd_Csrad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation CO(61)+C2H5O(189)=CHO(34)+C2H4O(223) 3.620000e+12 0.000 0.000
2219. CO(61) + C2H5O(225) ⇔ CHO(34) + C2H4O(223) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.0+8.0+8.0+8.0
Arrhenius(A=(9.03e+13,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [Y_1centerbirad;Cmethyl_Csrad] for rate rule [CO_birad_triplet;Cmethyl_Csrad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 3.0 family: Disproportionation""")
H298 (kcal/mol) = -119.15
S298 (cal/mol*K) = -10.68
G298 (kcal/mol) = -115.97
! Template reaction: Disproportionation ! Estimated using template [Y_1centerbirad;Cmethyl_Csrad] for rate rule [CO_birad_triplet;Cmethyl_Csrad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 3.0 ! family: Disproportionation CO(61)+C2H5O(225)=CHO(34)+C2H4O(223) 9.030000e+13 0.000 0.000
2220. CH2O(62) + C2H3O(403) ⇔ CHO(34) + C2H4O(223) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.9+6.1+6.2+6.2
Arrhenius(A=(6.45964e+06,'m^3/(mol*s)'), n=-0.14, Ea=(5.0208,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cd_rad;XH_Rrad_birad] for rate rule [Cd_rad/NonDeO;XH_s_Rbirad] Euclidian distance = 2.8284271247461903 family: Disproportionation""")
H298 (kcal/mol) = -98.65
S298 (cal/mol*K) = -11.04
G298 (kcal/mol) = -95.36
! Template reaction: Disproportionation ! Estimated using template [Cd_rad;XH_Rrad_birad] for rate rule [Cd_rad/NonDeO;XH_s_Rbirad] ! Euclidian distance = 2.8284271247461903 ! family: Disproportionation CH2O(62)+C2H3O(403)=CHO(34)+C2H4O(223) 6.459636e+12 -0.140 1.200
2221. CH2O(62) + C2H3O(252) ⇔ CHO(34) + C2H4O(223) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.2+6.5+6.6+6.7
Arrhenius(A=(6265.24,'m^3/(mol*s)'), n=0.894053, Ea=(0.125479,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Y_rad;XH_s_Rbirad] + [Cd_pri_rad;XH_Rrad_birad] for rate rule [Cd_pri_rad;XH_s_Rbirad] Euclidian distance = 2.0 family: Disproportionation""")
H298 (kcal/mol) = -100.53
S298 (cal/mol*K) = -6.04
G298 (kcal/mol) = -98.73
! Template reaction: Disproportionation ! Estimated using average of templates [Y_rad;XH_s_Rbirad] + [Cd_pri_rad;XH_Rrad_birad] for rate rule [Cd_pri_rad;XH_s_Rbirad] ! Euclidian distance = 2.0 ! family: Disproportionation CH2O(62)+C2H3O(252)=CHO(34)+C2H4O(223) 6.265235e+09 0.894 0.030
2222. CH2O(62) + C2H3O(288) ⇔ CHO(34) + C2H4O(223) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.9+7.2+7.5
Arrhenius(A=(0.029,'m^3/(mol*s)'), n=2.69, Ea=(-6.6944,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O_sec_rad;XH_s_Rbirad] for rate rule [O_rad/OneDe;XH_s_Rbirad] Euclidian distance = 1.0 family: Disproportionation""")
H298 (kcal/mol) = -74.92
S298 (cal/mol*K) = -5.44
G298 (kcal/mol) = -73.30
! Template reaction: Disproportionation ! Estimated using template [O_sec_rad;XH_s_Rbirad] for rate rule [O_rad/OneDe;XH_s_Rbirad] ! Euclidian distance = 1.0 ! family: Disproportionation CH2O(62)+C2H3O(288)=CHO(34)+C2H4O(223) 2.900000e+04 2.690 -1.600
2223. CHO(34) + C2H4O(223) ⇔ CH2O(25) + C2H3O(288) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.8+4.7+5.6+6.1
Arrhenius(A=(0.00543568,'m^3/(mol*s)'), n=2.7045, Ea=(21.8656,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O/H/OneDeC;Y_rad] for rate rule [O/H/OneDeC;CO_pri_rad] Euclidian distance = 2.0 family: H_Abstraction""")
H298 (kcal/mol) = -2.86
S298 (cal/mol*K) = -0.58
G298 (kcal/mol) = -2.69
! Template reaction: H_Abstraction ! Flux pairs: CHO(34), CH2O(25); C2H4O(223), C2H3O(288); ! Estimated using template [O/H/OneDeC;Y_rad] for rate rule [O/H/OneDeC;CO_pri_rad] ! Euclidian distance = 2.0 ! family: H_Abstraction CHO(34)+C2H4O(223)=CH2O(25)+C2H3O(288) 5.435682e+03 2.704 5.226
2224. CH2O(25) + C2H3O(403) ⇔ CHO(34) + C2H4O(223) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.8+4.9+5.8+6.4
Arrhenius(A=(5420,'cm^3/(mol*s)','*|/',5), n=2.81, Ea=(24.5182,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [CO_pri;Cd_rad] for rate rule [CO_pri;Cd_rad/NonDeO] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: H_Abstraction""")
H298 (kcal/mol) = -20.87
S298 (cal/mol*K) = -5.01
G298 (kcal/mol) = -19.38
! Template reaction: H_Abstraction ! Flux pairs: CH2O(25), CHO(34); C2H3O(403), C2H4O(223); ! Estimated using template [CO_pri;Cd_rad] for rate rule [CO_pri;Cd_rad/NonDeO] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: H_Abstraction CH2O(25)+C2H3O(403)=CHO(34)+C2H4O(223) 5.420000e+03 2.810 5.860
2225. CH2O(25) + C2H3O(252) ⇔ CHO(34) + C2H4O(223) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.8+4.9+5.8+6.4
Arrhenius(A=(5420,'cm^3/(mol*s)','*|/',5), n=2.81, Ea=(24.5182,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using an average for rate rule [CO_pri;Cd_pri_rad] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: H_Abstraction""")
H298 (kcal/mol) = -22.75
S298 (cal/mol*K) = -0.02
G298 (kcal/mol) = -22.74
! Template reaction: H_Abstraction ! Flux pairs: CH2O(25), CHO(34); C2H3O(252), C2H4O(223); ! Estimated using an average for rate rule [CO_pri;Cd_pri_rad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: H_Abstraction CH2O(25)+C2H3O(252)=CHO(34)+C2H4O(223) 5.420000e+03 2.810 5.860
2226. CHO(34) + C2H4O(223) ⇔ S(1004) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -4.1+0.8+2.4+3.3
Arrhenius(A=(5.2e+11,'cm^3/(mol*s)'), n=0, Ea=(93.9308,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [Cd_R;CO_pri_rad] for rate rule [Cds-OsH_Cds;CO_pri_rad] Euclidian distance = 2.0 family: R_Addition_MultipleBond""")
H298 (kcal/mol) = -8.24
S298 (cal/mol*K) = -27.40
G298 (kcal/mol) = -0.07
! Template reaction: R_Addition_MultipleBond ! Flux pairs: CHO(34), S(1004); C2H4O(223), S(1004); ! Estimated using template [Cd_R;CO_pri_rad] for rate rule [Cds-OsH_Cds;CO_pri_rad] ! Euclidian distance = 2.0 ! family: R_Addition_MultipleBond CHO(34)+C2H4O(223)=S(1004) 5.200000e+11 0.000 22.450
2227. CHO(34) + C2H4O(223) ⇔ S(1005) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.3+3.7+4.7+5.3
Arrhenius(A=(0.00668046,'m^3/(mol*s)'), n=2.5095, Ea=(31.5264,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cds-HH_Cds-OsH;CJ] for rate rule [Cds-HH_Cds-OsH;CO_pri_rad] Euclidian distance = 2.0 family: R_Addition_MultipleBond""")
H298 (kcal/mol) = -12.76
S298 (cal/mol*K) = -28.61
G298 (kcal/mol) = -4.23
! Template reaction: R_Addition_MultipleBond ! Flux pairs: CHO(34), S(1005); C2H4O(223), S(1005); ! Estimated using template [Cds-HH_Cds-OsH;CJ] for rate rule [Cds-HH_Cds-OsH;CO_pri_rad] ! Euclidian distance = 2.0 ! family: R_Addition_MultipleBond CHO(34)+C2H4O(223)=S(1005) 6.680462e+03 2.510 7.535
2228. S(1006) ⇔ CHO3(63) + C2H4O(223) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -83.92
S298 (cal/mol*K) = 19.97
G298 (kcal/mol) = -89.87
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(1006), C2H4O(223); S(1006), CHO3(63); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(1006)=CHO3(63)+C2H4O(223) 5.000000e+12 0.000 0.000
2229. S(1007) ⇔ CHO3(63) + C2H4O(223) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -88.23
S298 (cal/mol*K) = 19.88
G298 (kcal/mol) = -94.16
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(1007), C2H4O(223); S(1007), CHO3(63); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(1007)=CHO3(63)+C2H4O(223) 5.000000e+12 0.000 0.000
2230. S(1008) ⇔ CHO3(63) + C2H4O(223) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -88.19
S298 (cal/mol*K) = 23.45
G298 (kcal/mol) = -95.18
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(1008), C2H4O(223); S(1008), CHO3(63); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(1008)=CHO3(63)+C2H4O(223) 5.000000e+12 0.000 0.000
2231. S(1009) ⇔ CHO3(63) + C2H4O(223) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -85.77
S298 (cal/mol*K) = 22.57
G298 (kcal/mol) = -92.50
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(1009), C2H4O(223); S(1009), CHO3(63); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(1009)=CHO3(63)+C2H4O(223) 5.000000e+12 0.000 0.000
2232. CHO3(63) + C2H4O(223) ⇔ S(1010) 2+2_cycloaddition_Cd
T/[K] 500100015002000
log10(k/[mole,m,s]) -19.3-6.6-2.2+0.1
Arrhenius(A=(1.05605e+06,'cm^3/(mol*s)'), n=1.86, Ea=(232.9,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [db;doublebond] for rate rule [db_2H_HNd;mb_CO_HNd] Euclidian distance = 3.605551275463989 family: 2+2_cycloaddition_Cd""")
H298 (kcal/mol) = 20.08
S298 (cal/mol*K) = -37.80
G298 (kcal/mol) = 31.34
! Template reaction: 2+2_cycloaddition_Cd ! Flux pairs: CHO3(63), S(1010); C2H4O(223), S(1010); ! Estimated using template [db;doublebond] for rate rule [db_2H_HNd;mb_CO_HNd] ! Euclidian distance = 3.605551275463989 ! family: 2+2_cycloaddition_Cd CHO3(63)+C2H4O(223)=S(1010) 1.056050e+06 1.860 55.664
2233. CHO3(63) + C2H4O(223) ⇔ S(1011) 2+2_cycloaddition_Cd
T/[K] 500100015002000
log10(k/[mole,m,s]) -19.3-6.6-2.2+0.1
Arrhenius(A=(1.05605e+06,'cm^3/(mol*s)'), n=1.86, Ea=(232.9,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [db;doublebond] for rate rule [db_2H_HNd;mb_OC_HNd] Euclidian distance = 3.605551275463989 family: 2+2_cycloaddition_Cd""")
H298 (kcal/mol) = 26.81
S298 (cal/mol*K) = -37.22
G298 (kcal/mol) = 37.90
! Template reaction: 2+2_cycloaddition_Cd ! Flux pairs: CHO3(63), S(1011); C2H4O(223), S(1011); ! Estimated using template [db;doublebond] for rate rule [db_2H_HNd;mb_OC_HNd] ! Euclidian distance = 3.605551275463989 ! family: 2+2_cycloaddition_Cd CHO3(63)+C2H4O(223)=S(1011) 1.056050e+06 1.860 55.664
2234. CO3t2(74) + C2H5O(189) ⇔ CHO3(63) + C2H4O(223) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.5+6.4+6.3+6.3
Arrhenius(A=(2.3e+13,'cm^3/(mol*s)','*|/',1.7), n=-0.32, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [Y_rad;C/H2/Nd_Csrad] for rate rule [CO_rad/NonDe;C/H2/Nd_Csrad] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -102.07
S298 (cal/mol*K) = -10.48
G298 (kcal/mol) = -98.95
! Template reaction: Disproportionation ! Flux pairs: CO3t2(74), C2H4O(223); C2H5O(189), CHO3(63); ! Estimated using template [Y_rad;C/H2/Nd_Csrad] for rate rule [CO_rad/NonDe;C/H2/Nd_Csrad] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation CO3t2(74)+C2H5O(189)=CHO3(63)+C2H4O(223) 2.300000e+13 -0.320 0.000
2235. CO3t2(74) + C2H5O(225) ⇔ CHO3(63) + C2H4O(223) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.7+8.7+8.7+8.7
Arrhenius(A=(5.43e+08,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [CO_rad;XH_s_Rrad] for rate rule [CO_rad/NonDe;Cmethyl_Csrad] Euclidian distance = 2.8284271247461903 Multiplied by reaction path degeneracy 3.0 family: Disproportionation""")
H298 (kcal/mol) = -94.69
S298 (cal/mol*K) = -9.14
G298 (kcal/mol) = -91.96
! Template reaction: Disproportionation ! Estimated using template [CO_rad;XH_s_Rrad] for rate rule [CO_rad/NonDe;Cmethyl_Csrad] ! Euclidian distance = 2.8284271247461903 ! Multiplied by reaction path degeneracy 3.0 ! family: Disproportionation CO3t2(74)+C2H5O(225)=CHO3(63)+C2H4O(223) 5.430000e+14 0.000 0.000
2236. CH2O3(76) + C2H3O(403) ⇔ CHO3(63) + C2H4O(223) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.5+7.5+7.5+7.5
Arrhenius(A=(3.01e+13,'cm^3/(mol*s)','*|/',2.5), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [Cd_rad;O_Csrad] for rate rule [Cd_rad/NonDeO;O_Csrad] Euclidian distance = 2.0 family: Disproportionation""")
H298 (kcal/mol) = -105.42
S298 (cal/mol*K) = -14.00
G298 (kcal/mol) = -101.25
! Template reaction: Disproportionation ! Estimated using template [Cd_rad;O_Csrad] for rate rule [Cd_rad/NonDeO;O_Csrad] ! Euclidian distance = 2.0 ! family: Disproportionation CH2O3(76)+C2H3O(403)=CHO3(63)+C2H4O(223) 3.010000e+13 0.000 0.000
2237. CH2O3(76) + C2H3O(252) ⇔ CHO3(63) + C2H4O(223) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.5+7.5+7.5+7.5
Arrhenius(A=(3.01e+13,'cm^3/(mol*s)','*|/',2.5), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 63 used for Cd_pri_rad;O_Csrad Exact match found for rate rule [Cd_pri_rad;O_Csrad] Euclidian distance = 0 family: Disproportionation""")
H298 (kcal/mol) = -107.30
S298 (cal/mol*K) = -9.01
G298 (kcal/mol) = -104.61
! Template reaction: Disproportionation ! From training reaction 63 used for Cd_pri_rad;O_Csrad ! Exact match found for rate rule [Cd_pri_rad;O_Csrad] ! Euclidian distance = 0 ! family: Disproportionation CH2O3(76)+C2H3O(252)=CHO3(63)+C2H4O(223) 3.010000e+13 0.000 0.000
2238. CH2O3(76) + C2H3O(288) ⇔ CHO3(63) + C2H4O(223) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.2+7.2+7.2+7.2
Arrhenius(A=(1.70766e+07,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O_sec_rad;O_Csrad] for rate rule [O_rad/OneDe;O_Csrad] Euclidian distance = 1.0 family: Disproportionation""")
H298 (kcal/mol) = -81.69
S298 (cal/mol*K) = -8.41
G298 (kcal/mol) = -79.18
! Template reaction: Disproportionation ! Estimated using template [O_sec_rad;O_Csrad] for rate rule [O_rad/OneDe;O_Csrad] ! Euclidian distance = 1.0 ! family: Disproportionation CH2O3(76)+C2H3O(288)=CHO3(63)+C2H4O(223) 1.707659e+13 0.000 0.000
2239. CH2O3(39) + C2H3O(403) ⇔ CHO3(63) + C2H4O(223) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.4+6.4+6.4
Arrhenius(A=(2.42e+06,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cd_rad;C/H2/Nd_Rrad] for rate rule [Cd_rad/NonDeO;C/H2/Nd_Orad] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -114.02
S298 (cal/mol*K) = -10.58
G298 (kcal/mol) = -110.87
! Template reaction: Disproportionation ! Estimated using template [Cd_rad;C/H2/Nd_Rrad] for rate rule [Cd_rad/NonDeO;C/H2/Nd_Orad] ! Euclidian distance = 2.23606797749979 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation CH2O3(39)+C2H3O(403)=CHO3(63)+C2H4O(223) 2.420000e+12 0.000 0.000
2240. CH2O3(39) + C2H3O(252) ⇔ CHO3(63) + C2H4O(223) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.4+6.4+6.4
Arrhenius(A=(2.42e+12,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [Cd_pri_rad;C/H2/Nd_Rrad] for rate rule [Cd_pri_rad;C/H2/Nd_Orad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -115.90
S298 (cal/mol*K) = -5.59
G298 (kcal/mol) = -114.24
! Template reaction: Disproportionation ! Estimated using template [Cd_pri_rad;C/H2/Nd_Rrad] for rate rule [Cd_pri_rad;C/H2/Nd_Orad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation CH2O3(39)+C2H3O(252)=CHO3(63)+C2H4O(223) 2.420000e+12 0.000 0.000
2241. CH2O3(39) + C2H3O(288) ⇔ CHO3(63) + C2H4O(223) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.7+7.7+7.7+7.7
Arrhenius(A=(4.82e+07,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O_rad;C/H2/Nd_Rrad] for rate rule [O_rad/OneDe;C/H2/Nd_Orad] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -90.29
S298 (cal/mol*K) = -4.99
G298 (kcal/mol) = -88.80
! Template reaction: Disproportionation ! Estimated using template [O_rad;C/H2/Nd_Rrad] for rate rule [O_rad/OneDe;C/H2/Nd_Orad] ! Euclidian distance = 2.23606797749979 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation CH2O3(39)+C2H3O(288)=CHO3(63)+C2H4O(223) 4.820000e+13 0.000 0.000
2242. CHO3(63) + C2H4O(223) ⇔ CH2O3(65) + C2H3O(288) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.8+3.4+4.6+5.3
Arrhenius(A=(0.092,'cm^3/(mol*s)','*|/',3), n=3.96, Ea=(27.7399,'kJ/mol'), T0=(1,'K'), Tmin=(600,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O_sec;OOC] for rate rule [O/H/OneDeC;OOC] Euclidian distance = 2.0 family: H_Abstraction""")
H298 (kcal/mol) = -12.74
S298 (cal/mol*K) = 0.57
G298 (kcal/mol) = -12.91
! Template reaction: H_Abstraction ! Flux pairs: CHO3(63), CH2O3(65); C2H4O(223), C2H3O(288); ! Estimated using template [O_sec;OOC] for rate rule [O/H/OneDeC;OOC] ! Euclidian distance = 2.0 ! family: H_Abstraction CHO3(63)+C2H4O(223)=CH2O3(65)+C2H3O(288) 9.200000e-02 3.960 6.630
2243. CH2O3(65) + C2H3O(403) ⇔ CHO3(63) + C2H4O(223) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.1+5.3+5.6+5.9
Arrhenius(A=(4.375e-07,'m^3/(mol*s)'), n=3.59, Ea=(-16.8615,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O/H/NonDeO;Cd_sec_rad] for rate rule [O/H/NonDeO;Cd_rad/NonDeO] Euclidian distance = 1.0 family: H_Abstraction""")
H298 (kcal/mol) = -10.99
S298 (cal/mol*K) = -6.16
G298 (kcal/mol) = -9.16
! Template reaction: H_Abstraction ! Flux pairs: CH2O3(65), CHO3(63); C2H3O(403), C2H4O(223); ! Estimated using template [O/H/NonDeO;Cd_sec_rad] for rate rule [O/H/NonDeO;Cd_rad/NonDeO] ! Euclidian distance = 1.0 ! family: H_Abstraction CH2O3(65)+C2H3O(403)=CHO3(63)+C2H4O(223) 4.375000e-01 3.590 -4.030
2244. CH2O3(65) + C2H3O(252) ⇔ CHO3(63) + C2H4O(223) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+6.2+6.3+6.4
Arrhenius(A=(1e-06,'m^3/(mol*s)'), n=3.52, Ea=(-31.2963,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [O/H/NonDeO;Cd_pri_rad] Euclidian distance = 0 family: H_Abstraction""")
H298 (kcal/mol) = -12.87
S298 (cal/mol*K) = -1.17
G298 (kcal/mol) = -12.52
! Template reaction: H_Abstraction ! Flux pairs: CH2O3(65), CHO3(63); C2H3O(252), C2H4O(223); ! Estimated using an average for rate rule [O/H/NonDeO;Cd_pri_rad] ! Euclidian distance = 0 ! family: H_Abstraction CH2O3(65)+C2H3O(252)=CHO3(63)+C2H4O(223) 1.000000e+00 3.520 -7.480
2245. CHO3(63) + C2H4O(223) ⇔ S(1012) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.8+3.3+4.4+5.1
Arrhenius(A=(1.91057e-05,'m^3/(mol*s)'), n=3.20111, Ea=(30.1248,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cds_Cds;OJ-O2s] for rate rule [Cds-OsH_Cds;OJ-O2s] Euclidian distance = 1.0 family: R_Addition_MultipleBond""")
H298 (kcal/mol) = -13.19
S298 (cal/mol*K) = -26.89
G298 (kcal/mol) = -5.17
! Template reaction: R_Addition_MultipleBond ! Flux pairs: CHO3(63), S(1012); C2H4O(223), S(1012); ! Estimated using template [Cds_Cds;OJ-O2s] for rate rule [Cds-OsH_Cds;OJ-O2s] ! Euclidian distance = 1.0 ! family: R_Addition_MultipleBond CHO3(63)+C2H4O(223)=S(1012) 1.910570e+01 3.201 7.200
2246. CHO3(63) + C2H4O(223) ⇔ S(1013) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.2+3.1+4.3+5.0
Arrhenius(A=(0.000336243,'m^3/(mol*s)'), n=2.89, Ea=(39.748,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cds-HH_Cds;OJ-O2s] for rate rule [Cds-HH_Cds-OsH;OJ-O2s] Euclidian distance = 1.0 family: R_Addition_MultipleBond""")
H298 (kcal/mol) = -11.25
S298 (cal/mol*K) = -29.86
G298 (kcal/mol) = -2.36
! Template reaction: R_Addition_MultipleBond ! Flux pairs: CHO3(63), S(1013); C2H4O(223), S(1013); ! Estimated using template [Cds-HH_Cds;OJ-O2s] for rate rule [Cds-HH_Cds-OsH;OJ-O2s] ! Euclidian distance = 1.0 ! family: R_Addition_MultipleBond CHO3(63)+C2H4O(223)=S(1013) 3.362431e+02 2.890 9.500
2247. S(1014) ⇔ CHO3(63) + C2H4O(223) Retroene
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.1+5.1+7.3+8.3
Arrhenius(A=(5.83834e+21,'s^-1'), n=-2.8733, Ea=(154.151,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.2181496522400757, var=7.835807828637173, Tref=1000.0, N=31, correlation='Root_1R!H->C',), comment="""BM rule fitted to 2 training reactions at node Root_1R!H->C Total Standard Deviation in ln(k): 6.159871971405523 Exact match found for rate rule [Root_1R!H->C] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Retroene""")
H298 (kcal/mol) = -21.05
S298 (cal/mol*K) = 33.62
G298 (kcal/mol) = -31.07
! Template reaction: Retroene ! Flux pairs: S(1014), CHO3(63); S(1014), C2H4O(223); ! BM rule fitted to 2 training reactions at node Root_1R!H->C ! Total Standard Deviation in ln(k): 6.159871971405523 ! Exact match found for rate rule [Root_1R!H->C] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Retroene S(1014)=CHO3(63)+C2H4O(223) 5.838340e+21 -2.873 36.843
2248. S(1015) ⇔ CHO3(63) + C2H4O(223) Retroene
T/[K] 500100015002000
log10(k/[mole,m,s]) -5.2+3.3+6.0+7.3
Arrhenius(A=(3.29914e+17,'s^-1'), n=-1.73308, Ea=(172.938,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.16692063000437535, var=8.814681701569807, Tref=1000.0, N=65, correlation='Root',), comment="""BM rule fitted to 2 training reactions at node Root Total Standard Deviation in ln(k): 6.371362717619001 Exact match found for rate rule [Root] Euclidian distance = 0 family: Retroene""")
H298 (kcal/mol) = -4.86
S298 (cal/mol*K) = 25.77
G298 (kcal/mol) = -12.54
! Template reaction: Retroene ! Flux pairs: S(1015), CHO3(63); S(1015), C2H4O(223); ! BM rule fitted to 2 training reactions at node Root ! Total Standard Deviation in ln(k): 6.371362717619001 ! Exact match found for rate rule [Root] ! Euclidian distance = 0 ! family: Retroene S(1015)=CHO3(63)+C2H4O(223) 3.299140e+17 -1.733 41.333
2249. CO2(114) + C2H4O(223) ⇔ S(1016) 1,3_Insertion_CO2
T/[K] 500100015002000
log10(k/[mole,m,s]) -27.1-9.9-4.1-1.1
Arrhenius(A=(10.2406,'m^3/(mol*s)'), n=1.86833, Ea=(316.938,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [CO2;R_H] for rate rule [CO2_Od;Cd/H/NonDeO] Euclidian distance = 3.1622776601683795 Multiplied by reaction path degeneracy 2.0 family: 1,3_Insertion_CO2""")
H298 (kcal/mol) = 27.69
S298 (cal/mol*K) = -31.15
G298 (kcal/mol) = 36.98
! Template reaction: 1,3_Insertion_CO2 ! Flux pairs: C2H4O(223), S(1016); CO2(114), S(1016); ! Estimated using template [CO2;R_H] for rate rule [CO2_Od;Cd/H/NonDeO] ! Euclidian distance = 3.1622776601683795 ! Multiplied by reaction path degeneracy 2.0 ! family: 1,3_Insertion_CO2 CO2(114)+C2H4O(223)=S(1016) 1.024056e+07 1.868 75.750
2250. CO2(114) + C2H4O(223) ⇔ S(1017) 1,3_Insertion_CO2
T/[K] 500100015002000
log10(k/[mole,m,s]) -26.8-9.6-3.8-0.8
Arrhenius(A=(20.4811,'m^3/(mol*s)'), n=1.86833, Ea=(316.938,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [CO2;R_H] for rate rule [CO2_Od;Cd_pri] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 4.0 family: 1,3_Insertion_CO2""")
H298 (kcal/mol) = 15.15
S298 (cal/mol*K) = -33.66
G298 (kcal/mol) = 25.19
! Template reaction: 1,3_Insertion_CO2 ! Flux pairs: C2H4O(223), S(1017); CO2(114), S(1017); ! Estimated using template [CO2;R_H] for rate rule [CO2_Od;Cd_pri] ! Euclidian distance = 2.23606797749979 ! Multiplied by reaction path degeneracy 4.0 ! family: 1,3_Insertion_CO2 CO2(114)+C2H4O(223)=S(1017) 2.048111e+07 1.868 75.750
2251. CO2(114) + C2H4O(223) ⇔ S(1018) 1,3_Insertion_CO2
T/[K] 500100015002000
log10(k/[mole,m,s]) -27.1-9.9-4.1-1.1
Arrhenius(A=(10.2406,'m^3/(mol*s)'), n=1.86833, Ea=(316.938,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [CO2_Cdd;R_H] for rate rule [CO2_Cdd;Cd/H/NonDeO] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: 1,3_Insertion_CO2""")
H298 (kcal/mol) = 25.57
S298 (cal/mol*K) = -27.15
G298 (kcal/mol) = 33.66
! Template reaction: 1,3_Insertion_CO2 ! Flux pairs: C2H4O(223), S(1018); CO2(114), S(1018); ! Estimated using template [CO2_Cdd;R_H] for rate rule [CO2_Cdd;Cd/H/NonDeO] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 2.0 ! family: 1,3_Insertion_CO2 CO2(114)+C2H4O(223)=S(1018) 1.024056e+07 1.868 75.750
2252. CO2(114) + C2H4O(223) ⇔ S(1019) 1,3_Insertion_CO2
T/[K] 500100015002000
log10(k/[mole,m,s]) -26.8-9.6-3.8-0.8
Arrhenius(A=(20.4811,'m^3/(mol*s)'), n=1.86833, Ea=(316.938,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [CO2_Cdd;R_H] for rate rule [CO2_Cdd;Cd_pri] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 4.0 family: 1,3_Insertion_CO2""")
H298 (kcal/mol) = 24.91
S298 (cal/mol*K) = -25.95
G298 (kcal/mol) = 32.64
! Template reaction: 1,3_Insertion_CO2 ! Flux pairs: C2H4O(223), S(1019); CO2(114), S(1019); ! Estimated using template [CO2_Cdd;R_H] for rate rule [CO2_Cdd;Cd_pri] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 4.0 ! family: 1,3_Insertion_CO2 CO2(114)+C2H4O(223)=S(1019) 2.048111e+07 1.868 75.750
2253. S(1020) ⇔ CO2(114) + C2H4O(223) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -82.39
S298 (cal/mol*K) = 20.91
G298 (kcal/mol) = -88.62
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(1020), C2H4O(223); S(1020), CO2(114); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(1020)=CO2(114)+C2H4O(223) 5.000000e+12 0.000 0.000
2254. S(1021) ⇔ CO2(114) + C2H4O(223) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -86.91
S298 (cal/mol*K) = 19.69
G298 (kcal/mol) = -92.78
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(1021), C2H4O(223); S(1021), CO2(114); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(1021)=CO2(114)+C2H4O(223) 5.000000e+12 0.000 0.000
2255. S(1022) ⇔ CO2(114) + C2H4O(223) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -90.46
S298 (cal/mol*K) = 20.31
G298 (kcal/mol) = -96.52
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(1022), C2H4O(223); S(1022), CO2(114); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(1022)=CO2(114)+C2H4O(223) 5.000000e+12 0.000 0.000
2256. S(1023) ⇔ CO2(114) + C2H4O(223) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -87.79
S298 (cal/mol*K) = 21.01
G298 (kcal/mol) = -94.05
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(1023), C2H4O(223); S(1023), CO2(114); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(1023)=CO2(114)+C2H4O(223) 5.000000e+12 0.000 0.000
2257. CHO2(133) + C2H3O(403) ⇔ CO2(114) + C2H4O(223) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.5+7.5+7.5+7.5
Arrhenius(A=(3.01e+07,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cd_rad;O_Rrad] for rate rule [Cd_rad/NonDeO;O_COrad] Euclidian distance = 2.23606797749979 family: Disproportionation""")
H298 (kcal/mol) = -109.81
S298 (cal/mol*K) = -15.68
G298 (kcal/mol) = -105.14
! Template reaction: Disproportionation ! Flux pairs: C2H3O(403), C2H4O(223); CHO2(133), CO2(114); ! Estimated using template [Cd_rad;O_Rrad] for rate rule [Cd_rad/NonDeO;O_COrad] ! Euclidian distance = 2.23606797749979 ! family: Disproportionation CHO2(133)+C2H3O(403)=CO2(114)+C2H4O(223) 3.010000e+13 0.000 0.000
2258. CHO2(133) + C2H3O(252) ⇔ CO2(114) + C2H4O(223) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.5+7.5+7.5+7.5
Arrhenius(A=(3.01e+13,'cm^3/(mol*s)','*|/',2.5), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [Cd_pri_rad;O_Rrad] for rate rule [Cd_pri_rad;O_COrad] Euclidian distance = 1.0 family: Disproportionation""")
H298 (kcal/mol) = -111.69
S298 (cal/mol*K) = -10.69
G298 (kcal/mol) = -108.50
! Template reaction: Disproportionation ! Estimated using template [Cd_pri_rad;O_Rrad] for rate rule [Cd_pri_rad;O_COrad] ! Euclidian distance = 1.0 ! family: Disproportionation CHO2(133)+C2H3O(252)=CO2(114)+C2H4O(223) 3.010000e+13 0.000 0.000
2259. CHO2(133) + C2H3O(288) ⇔ CO2(114) + C2H4O(223) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+7.0+7.3+7.4
Arrhenius(A=(135.058,'m^3/(mol*s)'), n=1.56917, Ea=(-3.90507,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O_sec_rad;O_Rrad] for rate rule [O_rad/OneDe;O_COrad] Euclidian distance = 1.4142135623730951 family: Disproportionation Ea raised from -3.9 to -3.9 kJ/mol.""")
H298 (kcal/mol) = -86.08
S298 (cal/mol*K) = -10.08
G298 (kcal/mol) = -83.07
! Template reaction: Disproportionation ! Estimated using template [O_sec_rad;O_Rrad] for rate rule [O_rad/OneDe;O_COrad] ! Euclidian distance = 1.4142135623730951 ! family: Disproportionation ! Ea raised from -3.9 to -3.9 kJ/mol. CHO2(133)+C2H3O(288)=CO2(114)+C2H4O(223) 1.350583e+08 1.569 -0.933
2260. CHO2(70) + C2H3O(403) ⇔ CO2(114) + C2H4O(223) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.9+6.1+6.2+6.2
Arrhenius(A=(6.45964e+06,'m^3/(mol*s)'), n=-0.14, Ea=(5.0208,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cd_rad;XH_s_Rrad] for rate rule [Cd_rad/NonDeO;COpri_Orad] Euclidian distance = 2.8284271247461903 family: Disproportionation""")
H298 (kcal/mol) = -113.06
S298 (cal/mol*K) = -14.31
G298 (kcal/mol) = -108.80
! Template reaction: Disproportionation ! Estimated using template [Cd_rad;XH_s_Rrad] for rate rule [Cd_rad/NonDeO;COpri_Orad] ! Euclidian distance = 2.8284271247461903 ! family: Disproportionation CHO2(70)+C2H3O(403)=CO2(114)+C2H4O(223) 6.459636e+12 -0.140 1.200
2261. CHO2(70) + C2H3O(252) ⇔ CO2(114) + C2H4O(223) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.9+6.1+6.2+6.2
Arrhenius(A=(6.45964e+06,'m^3/(mol*s)'), n=-0.14, Ea=(5.0208,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cd_pri_rad;XH_s_Rrad] for rate rule [Cd_pri_rad;COpri_Orad] Euclidian distance = 2.0 family: Disproportionation""")
H298 (kcal/mol) = -114.94
S298 (cal/mol*K) = -9.32
G298 (kcal/mol) = -112.16
! Template reaction: Disproportionation ! Estimated using template [Cd_pri_rad;XH_s_Rrad] for rate rule [Cd_pri_rad;COpri_Orad] ! Euclidian distance = 2.0 ! family: Disproportionation CHO2(70)+C2H3O(252)=CO2(114)+C2H4O(223) 6.459636e+12 -0.140 1.200
2262. CHO2(70) + C2H3O(288) ⇔ CO2(114) + C2H4O(223) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.7+7.0+7.3+7.4
Arrhenius(A=(25.7788,'m^3/(mol*s)'), n=1.79333, Ea=(-4.46293,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O_sec_rad;XH_s_Rrad] for rate rule [O_rad/OneDe;COpri_Orad] Euclidian distance = 2.23606797749979 family: Disproportionation""")
H298 (kcal/mol) = -89.33
S298 (cal/mol*K) = -8.72
G298 (kcal/mol) = -86.73
! Template reaction: Disproportionation ! Estimated using template [O_sec_rad;XH_s_Rrad] for rate rule [O_rad/OneDe;COpri_Orad] ! Euclidian distance = 2.23606797749979 ! family: Disproportionation CHO2(70)+C2H3O(288)=CO2(114)+C2H4O(223) 2.577884e+07 1.793 -1.067
2263. S(1024) ⇔ CO2(114) + C2H4O(223) Retroene
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.3+4.8+7.0+8.0
Arrhenius(A=(2.91917e+21,'s^-1'), n=-2.8733, Ea=(153.442,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.2181496522400757, var=7.835807828637173, Tref=1000.0, N=31, correlation='Root_1R!H->C',), comment="""BM rule fitted to 2 training reactions at node Root_1R!H->C Total Standard Deviation in ln(k): 6.159871971405523 Exact match found for rate rule [Root_1R!H->C] Euclidian distance = 0 family: Retroene""")
H298 (kcal/mol) = -21.44
S298 (cal/mol*K) = 27.42
G298 (kcal/mol) = -29.62
! Template reaction: Retroene ! Flux pairs: S(1024), CO2(114); S(1024), C2H4O(223); ! BM rule fitted to 2 training reactions at node Root_1R!H->C ! Total Standard Deviation in ln(k): 6.159871971405523 ! Exact match found for rate rule [Root_1R!H->C] ! Euclidian distance = 0 ! family: Retroene S(1024)=CO2(114)+C2H4O(223) 2.919170e+21 -2.873 36.674
2264. S(1025) ⇔ CO2(114) + C2H4O(223) Retroene
T/[K] 500100015002000
log10(k/[mole,m,s]) -4.9+3.4+6.1+7.4
Arrhenius(A=(3.29914e+17,'s^-1'), n=-1.73308, Ea=(170.059,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.16692063000437535, var=8.814681701569807, Tref=1000.0, N=65, correlation='Root',), comment="""BM rule fitted to 2 training reactions at node Root Total Standard Deviation in ln(k): 6.371362717619001 Exact match found for rate rule [Root] Euclidian distance = 0 family: Retroene""")
H298 (kcal/mol) = -6.29
S298 (cal/mol*K) = 25.60
G298 (kcal/mol) = -13.92
! Template reaction: Retroene ! Flux pairs: S(1025), CO2(114); S(1025), C2H4O(223); ! BM rule fitted to 2 training reactions at node Root ! Total Standard Deviation in ln(k): 6.371362717619001 ! Exact match found for rate rule [Root] ! Euclidian distance = 0 ! family: Retroene S(1025)=CO2(114)+C2H4O(223) 3.299140e+17 -1.733 40.645
2265. C2H4(165) + C2H5O(189) ⇔ C2H4O(223) + C2H5(58) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.6+6.6+6.6+6.6
Arrhenius(A=(3.62e+12,'cm^3/(mol*s)','*|/',5), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using an average for rate rule [Y_1centerbirad;C/H2/Nd_Csrad] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -87.55
S298 (cal/mol*K) = -8.99
G298 (kcal/mol) = -84.87
! Template reaction: Disproportionation ! Flux pairs: C2H4(165), C2H5(58); C2H5O(189), C2H4O(223); ! Estimated using an average for rate rule [Y_1centerbirad;C/H2/Nd_Csrad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation C2H4(165)+C2H5O(189)=C2H4O(223)+C2H5(58) 3.620000e+12 0.000 0.000
2266. C2H4(165) + C2H5O(225) ⇔ C2H4O(223) + C2H5(58) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.0+8.0+8.0+8.0
Arrhenius(A=(9.03e+13,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using an average for rate rule [Y_1centerbirad;Cmethyl_Csrad] Euclidian distance = 0 Multiplied by reaction path degeneracy 3.0 family: Disproportionation""")
H298 (kcal/mol) = -80.17
S298 (cal/mol*K) = -7.65
G298 (kcal/mol) = -77.89
! Template reaction: Disproportionation ! Estimated using an average for rate rule [Y_1centerbirad;Cmethyl_Csrad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 3.0 ! family: Disproportionation C2H4(165)+C2H5O(225)=C2H4O(223)+C2H5(58) 9.030000e+13 0.000 0.000
2267. C2H4(167) + C2H5O(189) ⇔ C2H4O(223) + C2H5(58) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+6.7+6.6+6.6
Arrhenius(A=(4.6e+13,'cm^3/(mol*s)','*|/',1.7), n=-0.32, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 20 used for Y_rad;C/H2/Nd_Csrad Exact match found for rate rule [Y_rad;C/H2/Nd_Csrad] Euclidian distance = 0 Multiplied by reaction path degeneracy 4.0 family: Disproportionation""")
H298 (kcal/mol) = -78.45
S298 (cal/mol*K) = -12.26
G298 (kcal/mol) = -74.80
! Template reaction: Disproportionation ! From training reaction 20 used for Y_rad;C/H2/Nd_Csrad ! Exact match found for rate rule [Y_rad;C/H2/Nd_Csrad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 4.0 ! family: Disproportionation C2H4(167)+C2H5O(189)=C2H4O(223)+C2H5(58) 4.600000e+13 -0.320 0.000
2268. C2H4(167) + C2H5O(225) ⇔ C2H4O(223) + C2H5(58) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.3+7.1+7.0+6.9
Arrhenius(A=(1.314e+15,'cm^3/(mol*s)','*|/',1.1), n=-0.68, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 5 used for Y_rad;Cmethyl_Csrad Exact match found for rate rule [Y_rad;Cmethyl_Csrad] Euclidian distance = 0 Multiplied by reaction path degeneracy 6.0 family: Disproportionation""")
H298 (kcal/mol) = -71.07
S298 (cal/mol*K) = -10.92
G298 (kcal/mol) = -67.82
! Template reaction: Disproportionation ! From training reaction 5 used for Y_rad;Cmethyl_Csrad ! Exact match found for rate rule [Y_rad;Cmethyl_Csrad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 6.0 ! family: Disproportionation C2H4(167)+C2H5O(225)=C2H4O(223)+C2H5(58) 1.314000e+15 -0.680 0.000
2269. C2H4O(223) + C2H5(58) ⇔ C2H3O(288) + CC(14) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.1+3.4+4.4+5.1
Arrhenius(A=(2.77972e-09,'m^3/(mol*s)'), n=4.29917, Ea=(18.7827,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [O_sec;C_rad/H2/Cs\H3] + [O/H/OneDeC;C_pri_rad] for rate rule [O/H/OneDeC;C_rad/H2/Cs\H3] Euclidian distance = 2.0 family: H_Abstraction""")
H298 (kcal/mol) = -15.51
S298 (cal/mol*K) = -4.00
G298 (kcal/mol) = -14.32
! Template reaction: H_Abstraction ! Flux pairs: C2H5(58), CC(14); C2H4O(223), C2H3O(288); ! Estimated using average of templates [O_sec;C_rad/H2/Cs\H3] + [O/H/OneDeC;C_pri_rad] for rate rule [O/H/OneDeC;C_rad/H2/Cs\H3] ! Euclidian distance = 2.0 ! family: H_Abstraction C2H4O(223)+C2H5(58)=C2H3O(288)+CC(14) 2.779717e-03 4.299 4.489
2270. C2H3O(403) + CC(14) ⇔ C2H4O(223) + C2H5(58) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.2+4.1+5.3+6.1
Arrhenius(A=(3.44635e-08,'m^3/(mol*s)'), n=4.34, Ea=(28.8231,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C/H3/Cs\H3;Cd_sec_rad] for rate rule [C/H3/Cs\H3;Cd_rad/NonDeO] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 6.0 family: H_Abstraction""")
H298 (kcal/mol) = -8.22
S298 (cal/mol*K) = -1.59
G298 (kcal/mol) = -7.75
! Template reaction: H_Abstraction ! Flux pairs: CC(14), C2H5(58); C2H3O(403), C2H4O(223); ! Estimated using template [C/H3/Cs\H3;Cd_sec_rad] for rate rule [C/H3/Cs\H3;Cd_rad/NonDeO] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 6.0 ! family: H_Abstraction C2H3O(403)+CC(14)=C2H4O(223)+C2H5(58) 3.446349e-02 4.340 6.889
2271. C2H4O(223) + C2H5(58) ⇔ C2H3O(252) + CC(14) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.9+2.0+3.8+4.9
Arrhenius(A=(316,'cm^3/(mol*s)','*|/',10), n=3.13, Ea=(75.312,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 343 used for Cd/H2/NonDeC;C_rad/H2/Cs\H3 Exact match found for rate rule [Cd/H2/NonDeC;C_rad/H2/Cs\H3] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: H_Abstraction""")
H298 (kcal/mol) = 10.10
S298 (cal/mol*K) = -3.40
G298 (kcal/mol) = 11.11
! Template reaction: H_Abstraction ! Flux pairs: C2H5(58), CC(14); C2H4O(223), C2H3O(252); ! From training reaction 343 used for Cd/H2/NonDeC;C_rad/H2/Cs\H3 ! Exact match found for rate rule [Cd/H2/NonDeC;C_rad/H2/Cs\H3] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: H_Abstraction C2H4O(223)+C2H5(58)=C2H3O(252)+CC(14) 3.160000e+02 3.130 18.000
2272. C2H4O(223) + C2H5(58) ⇔ S(1026) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.3+3.2+4.1+4.6
Arrhenius(A=(0.00139222,'m^3/(mol*s)'), n=2.42243, Ea=(22.5521,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cds_Cds;CsJ-CsHH] for rate rule [Cds-OsH_Cds;CsJ-CsHH] Euclidian distance = 1.0 family: R_Addition_MultipleBond""")
H298 (kcal/mol) = -12.07
S298 (cal/mol*K) = -32.06
G298 (kcal/mol) = -2.52
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C2H5(58), S(1026); C2H4O(223), S(1026); ! Estimated using template [Cds_Cds;CsJ-CsHH] for rate rule [Cds-OsH_Cds;CsJ-CsHH] ! Euclidian distance = 1.0 ! family: R_Addition_MultipleBond C2H4O(223)+C2H5(58)=S(1026) 1.392216e+03 2.422 5.390
2273. C2H4O(223) + C2H5(58) ⇔ S(1027) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.8+3.4+4.5+5.1
Arrhenius(A=(1071,'cm^3/(mol*s)'), n=2.72, Ea=(34.4762,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Matched reaction 2780 C2H4O-2 + C2H5 <=> C4H9O-4 in R_Addition_MultipleBond/training This reaction matched rate rule [Cds-HH_Cds-OsH;CsJ-CsHH] family: R_Addition_MultipleBond""")
H298 (kcal/mol) = -16.38
S298 (cal/mol*K) = -32.15
G298 (kcal/mol) = -6.80
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C2H5(58), S(1027); C2H4O(223), S(1027); ! Matched reaction 2780 C2H4O-2 + C2H5 <=> C4H9O-4 in R_Addition_MultipleBond/training ! This reaction matched rate rule [Cds-HH_Cds-OsH;CsJ-CsHH] ! family: R_Addition_MultipleBond C2H4O(223)+C2H5(58)=S(1027) 1.071000e+03 2.720 8.240
2274. C2H4(166) + C2H4O(223) ⇔ S(1028) 1,3_Insertion_ROR
T/[K] 500100015002000
log10(k/[mole,m,s]) -17.6-5.8-1.6+0.6
Arrhenius(A=(0.000166771,'m^3/(mol*s)'), n=2.97, Ea=(209.409,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cd/unsub_Cd/unsub;H_OR] for rate rule [Cd/unsub_Cd/unsub;H_OCdpri] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: 1,3_Insertion_ROR""")
H298 (kcal/mol) = -15.57
S298 (cal/mol*K) = -36.13
G298 (kcal/mol) = -4.81
! Template reaction: 1,3_Insertion_ROR ! Flux pairs: C2H4O(223), S(1028); C2H4(166), S(1028); ! Estimated using template [Cd/unsub_Cd/unsub;H_OR] for rate rule [Cd/unsub_Cd/unsub;H_OCdpri] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: 1,3_Insertion_ROR C2H4(166)+C2H4O(223)=S(1028) 1.667705e+02 2.970 50.050
2275. C2H4(166) + C2H4O(223) ⇔ C4H8O(833) 1,3_Insertion_ROR
T/[K] 500100015002000
log10(k/[mole,m,s]) -34.1-15.7-9.3-5.9
Arrhenius(A=(3.58e-05,'cm^3/(mol*s)'), n=3.97, Ea=(329.281,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [Cd/unsub_Cd/unsub;R_OH] for rate rule [Cd/unsub_Cd/unsub;Cd_pri_OH] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: 1,3_Insertion_ROR""")
H298 (kcal/mol) = -13.44
S298 (cal/mol*K) = -27.35
G298 (kcal/mol) = -5.29
! Template reaction: 1,3_Insertion_ROR ! Flux pairs: C2H4O(223), C4H8O(833); C2H4(166), C4H8O(833); ! Estimated using template [Cd/unsub_Cd/unsub;R_OH] for rate rule [Cd/unsub_Cd/unsub;Cd_pri_OH] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: 1,3_Insertion_ROR C2H4(166)+C2H4O(223)=C4H8O(833) 3.580000e-05 3.970 78.700
2276. S(1029) ⇔ C2H4(166) + C2H4O(223) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -48.69
S298 (cal/mol*K) = 21.33
G298 (kcal/mol) = -55.05
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(1029), C2H4O(223); S(1029), C2H4(166); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(1029)=C2H4(166)+C2H4O(223) 5.000000e+12 0.000 0.000
2277. S(1030) ⇔ C2H4(166) + C2H4O(223) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -53.00
S298 (cal/mol*K) = 21.24
G298 (kcal/mol) = -59.33
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(1030), C2H4O(223); S(1030), C2H4(166); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(1030)=C2H4(166)+C2H4O(223) 5.000000e+12 0.000 0.000
2279. C2H3(183) + C2H5O(225) ⇔ C2H4(166) + C2H4O(223) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+6.6+6.4+6.3
Arrhenius(A=(4.56e+14,'cm^3/(mol*s)','*|/',1.5), n=-0.7, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 11 used for Cd_pri_rad;Cmethyl_Csrad Exact match found for rate rule [Cd_pri_rad;Cmethyl_Csrad] Euclidian distance = 0 Multiplied by reaction path degeneracy 3.0 family: Disproportionation""")
H298 (kcal/mol) = -81.17
S298 (cal/mol*K) = -13.03
G298 (kcal/mol) = -77.29
! Template reaction: Disproportionation ! From training reaction 11 used for Cd_pri_rad;Cmethyl_Csrad ! Exact match found for rate rule [Cd_pri_rad;Cmethyl_Csrad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 3.0 ! family: Disproportionation C2H3(183)+C2H5O(225)=C2H4(166)+C2H4O(223) 4.560000e+14 -0.700 0.000
2280. C2H3O(403) + C2H5(58) ⇔ C2H4(166) + C2H4O(223) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+6.6+6.4+6.3
Arrhenius(A=(4.56e+14,'cm^3/(mol*s)','*|/',1.5), n=-0.7, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [Cd_rad;Cmethyl_Csrad] for rate rule [Cd_rad/NonDeO;Cmethyl_Csrad] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 3.0 family: Disproportionation""")
H298 (kcal/mol) = -73.30
S298 (cal/mol*K) = -13.79
G298 (kcal/mol) = -69.19
! Template reaction: Disproportionation ! Estimated using template [Cd_rad;Cmethyl_Csrad] for rate rule [Cd_rad/NonDeO;Cmethyl_Csrad] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 3.0 ! family: Disproportionation C2H3O(403)+C2H5(58)=C2H4(166)+C2H4O(223) 4.560000e+14 -0.700 0.000
2281. C2H3O(252) + C2H5(58) ⇔ C2H4(166) + C2H4O(223) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+6.6+6.4+6.3
Arrhenius(A=(4.56e+14,'cm^3/(mol*s)','*|/',1.5), n=-0.7, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 11 used for Cd_pri_rad;Cmethyl_Csrad Exact match found for rate rule [Cd_pri_rad;Cmethyl_Csrad] Euclidian distance = 0 Multiplied by reaction path degeneracy 3.0 family: Disproportionation""")
H298 (kcal/mol) = -75.17
S298 (cal/mol*K) = -8.79
G298 (kcal/mol) = -72.55
! Template reaction: Disproportionation ! From training reaction 11 used for Cd_pri_rad;Cmethyl_Csrad ! Exact match found for rate rule [Cd_pri_rad;Cmethyl_Csrad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 3.0 ! family: Disproportionation C2H3O(252)+C2H5(58)=C2H4(166)+C2H4O(223) 4.560000e+14 -0.700 0.000
2282. C2H3O(288) + C2H5(58) ⇔ C2H4(166) + C2H4O(223) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.9+7.9+7.9+7.9
Arrhenius(A=(7.23e+13,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [O_rad;Cmethyl_Csrad] for rate rule [O_rad/OneDe;Cmethyl_Csrad] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 3.0 family: Disproportionation""")
H298 (kcal/mol) = -49.56
S298 (cal/mol*K) = -8.19
G298 (kcal/mol) = -47.12
! Template reaction: Disproportionation ! Estimated using template [O_rad;Cmethyl_Csrad] for rate rule [O_rad/OneDe;Cmethyl_Csrad] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 3.0 ! family: Disproportionation C2H3O(288)+C2H5(58)=C2H4(166)+C2H4O(223) 7.230000e+13 0.000 0.000
2283. S(1031) ⇔ C2H4(166) + C2H4O(223) Retroene
T/[K] 500100015002000
log10(k/[mole,m,s]) -13.5-1.0+3.4+5.7
Arrhenius(A=(3.21309,'s^-1'), n=3.32108, Ea=(220.256,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Fitted to 200 data points; dA = *|/ 1.52174, dn = +|- 0.0557923, dEa = +|- 0.285783 kJ/molMatched reaction 54 C4H8O-4 <=> C2H4O-2 + C2H4 in Retroene/training This reaction matched rate rule [Root_1R!H->C_2R!H->C_5R!H->O] family: Retroene""")
H298 (kcal/mol) = 25.61
S298 (cal/mol*K) = 29.63
G298 (kcal/mol) = 16.78
! Template reaction: Retroene ! Flux pairs: S(1031), C2H4(166); S(1031), C2H4O(223); ! Fitted to 200 data points; dA = *|/ 1.52174, dn = +|- 0.0557923, dEa = +|- 0.285783 kJ/molMatched reaction 54 C4H8O-4 <=> C2H4O-2 + C2H4 in ! Retroene/training ! This reaction matched rate rule [Root_1R!H->C_2R!H->C_5R!H->O] ! family: Retroene S(1031)=C2H4(166)+C2H4O(223) 3.213090e+00 3.321 52.642
2284. C2H2(233) + C2H5O(189) ⇔ C2H3(183) + C2H4O(223) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.6+6.6+6.6+6.6
Arrhenius(A=(3.62e+12,'cm^3/(mol*s)','*|/',5), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using an average for rate rule [Y_1centerbirad;C/H2/Nd_Csrad] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -103.78
S298 (cal/mol*K) = -9.25
G298 (kcal/mol) = -101.03
! Template reaction: Disproportionation ! Flux pairs: C2H2(233), C2H4O(223); C2H5O(189), C2H3(183); ! Estimated using an average for rate rule [Y_1centerbirad;C/H2/Nd_Csrad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation C2H2(233)+C2H5O(189)=C2H3(183)+C2H4O(223) 3.620000e+12 0.000 0.000
2285. C2H2(233) + C2H5O(225) ⇔ C2H3(183) + C2H4O(223) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.0+8.0+8.0+8.0
Arrhenius(A=(9.03e+13,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using an average for rate rule [Y_1centerbirad;Cmethyl_Csrad] Euclidian distance = 0 Multiplied by reaction path degeneracy 3.0 family: Disproportionation""")
H298 (kcal/mol) = -96.40
S298 (cal/mol*K) = -7.90
G298 (kcal/mol) = -94.05
! Template reaction: Disproportionation ! Estimated using an average for rate rule [Y_1centerbirad;Cmethyl_Csrad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 3.0 ! family: Disproportionation C2H2(233)+C2H5O(225)=C2H3(183)+C2H4O(223) 9.030000e+13 0.000 0.000
2286. C2H2(235) + C2H5O(189) ⇔ C2H3(183) + C2H4O(223) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+6.7+6.6+6.6
Arrhenius(A=(4.6e+13,'cm^3/(mol*s)','*|/',1.7), n=-0.32, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 20 used for Y_rad;C/H2/Nd_Csrad Exact match found for rate rule [Y_rad;C/H2/Nd_Csrad] Euclidian distance = 0 Multiplied by reaction path degeneracy 4.0 family: Disproportionation""")
H298 (kcal/mol) = -88.55
S298 (cal/mol*K) = -10.24
G298 (kcal/mol) = -85.50
! Template reaction: Disproportionation ! From training reaction 20 used for Y_rad;C/H2/Nd_Csrad ! Exact match found for rate rule [Y_rad;C/H2/Nd_Csrad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 4.0 ! family: Disproportionation C2H2(235)+C2H5O(189)=C2H3(183)+C2H4O(223) 4.600000e+13 -0.320 0.000
2287. C2H2(235) + C2H5O(225) ⇔ C2H3(183) + C2H4O(223) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.3+7.1+7.0+6.9
Arrhenius(A=(1.314e+15,'cm^3/(mol*s)','*|/',1.1), n=-0.68, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 5 used for Y_rad;Cmethyl_Csrad Exact match found for rate rule [Y_rad;Cmethyl_Csrad] Euclidian distance = 0 Multiplied by reaction path degeneracy 6.0 family: Disproportionation""")
H298 (kcal/mol) = -81.17
S298 (cal/mol*K) = -8.89
G298 (kcal/mol) = -78.52
! Template reaction: Disproportionation ! From training reaction 5 used for Y_rad;Cmethyl_Csrad ! Exact match found for rate rule [Y_rad;Cmethyl_Csrad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 6.0 ! family: Disproportionation C2H2(235)+C2H5O(225)=C2H3(183)+C2H4O(223) 1.314000e+15 -0.680 0.000
2288. C2H3O(403) + C2H4(165) ⇔ C2H3(183) + C2H4O(223) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+7.3+7.6+7.8
Arrhenius(A=(18.2301,'m^3/(mol*s)'), n=1.92811, Ea=(-4.76984,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;XH_s_Rbirad] for rate rule [Cd_rad/NonDeO;CH_s_Rbirad] Euclidian distance = 3.1622776601683795 Multiplied by reaction path degeneracy 3.0 family: Disproportionation""")
H298 (kcal/mol) = -72.30
S298 (cal/mol*K) = -8.41
G298 (kcal/mol) = -69.79
! Template reaction: Disproportionation ! Estimated using template [Y_rad;XH_s_Rbirad] for rate rule [Cd_rad/NonDeO;CH_s_Rbirad] ! Euclidian distance = 3.1622776601683795 ! Multiplied by reaction path degeneracy 3.0 ! family: Disproportionation C2H3O(403)+C2H4(165)=C2H3(183)+C2H4O(223) 1.823005e+07 1.928 -1.140
2289. C2H3O(252) + C2H4(165) ⇔ C2H3(183) + C2H4O(223) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+7.3+7.6+7.8
Arrhenius(A=(18.2301,'m^3/(mol*s)'), n=1.92811, Ea=(-4.76984,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;XH_s_Rbirad] for rate rule [Cd_pri_rad;CH_s_Rbirad] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 3.0 family: Disproportionation""")
H298 (kcal/mol) = -74.17
S298 (cal/mol*K) = -3.42
G298 (kcal/mol) = -73.16
! Template reaction: Disproportionation ! Estimated using template [Y_rad;XH_s_Rbirad] for rate rule [Cd_pri_rad;CH_s_Rbirad] ! Euclidian distance = 2.23606797749979 ! Multiplied by reaction path degeneracy 3.0 ! family: Disproportionation C2H3O(252)+C2H4(165)=C2H3(183)+C2H4O(223) 1.823005e+07 1.928 -1.140
2290. C2H3O(288) + C2H4(165) ⇔ C2H3(183) + C2H4O(223) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.9+7.4+7.7+8.0
Arrhenius(A=(0.087,'m^3/(mol*s)'), n=2.69, Ea=(-6.6944,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O_sec_rad;XH_s_Rbirad] for rate rule [O_rad/OneDe;CH_s_Rbirad] Euclidian distance = 1.4142135623730951 Multiplied by reaction path degeneracy 3.0 family: Disproportionation""")
H298 (kcal/mol) = -48.56
S298 (cal/mol*K) = -2.82
G298 (kcal/mol) = -47.72
! Template reaction: Disproportionation ! Estimated using template [O_sec_rad;XH_s_Rbirad] for rate rule [O_rad/OneDe;CH_s_Rbirad] ! Euclidian distance = 1.4142135623730951 ! Multiplied by reaction path degeneracy 3.0 ! family: Disproportionation C2H3O(288)+C2H4(165)=C2H3(183)+C2H4O(223) 8.700000e+04 2.690 -1.600
2291. C2H3(183) + C2H4O(223) ⇔ C2H3O(288) + C2H4(166) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.6+4.6+5.1+5.5
Arrhenius(A=(3.79473e-06,'m^3/(mol*s)'), n=3.31, Ea=(-1.12965,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O_sec;Cd_Cd\H2_pri_rad] for rate rule [O/H/OneDeC;Cd_Cd\H2_pri_rad] Euclidian distance = 2.0 family: H_Abstraction""")
H298 (kcal/mol) = -25.61
S298 (cal/mol*K) = -3.36
G298 (kcal/mol) = -24.61
! Template reaction: H_Abstraction ! Flux pairs: C2H3(183), C2H4(166); C2H4O(223), C2H3O(288); ! Estimated using template [O_sec;Cd_Cd\H2_pri_rad] for rate rule [O/H/OneDeC;Cd_Cd\H2_pri_rad] ! Euclidian distance = 2.0 ! family: H_Abstraction C2H3(183)+C2H4O(223)=C2H3O(288)+C2H4(166) 3.794733e+00 3.310 -0.270
2292. C2H3(183) + C2H4O(223) ⇔ C2H3O(403) + C2H4(166) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.2+3.6+4.7+5.4
Arrhenius(A=(2.50631e-08,'m^3/(mol*s)'), n=4.11267, Ea=(21.5299,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cd_sec;Cd_Cd\H2_pri_rad] for rate rule [Cd/H/NonDeO;Cd_Cd\H2_pri_rad] Euclidian distance = 1.0 family: H_Abstraction""")
H298 (kcal/mol) = -1.88
S298 (cal/mol*K) = 2.24
G298 (kcal/mol) = -2.55
! Template reaction: H_Abstraction ! Flux pairs: C2H3(183), C2H4(166); C2H4O(223), C2H3O(403); ! Estimated using template [Cd_sec;Cd_Cd\H2_pri_rad] for rate rule [Cd/H/NonDeO;Cd_Cd\H2_pri_rad] ! Euclidian distance = 1.0 ! family: H_Abstraction C2H3(183)+C2H4O(223)=C2H3O(403)+C2H4(166) 2.506312e-02 4.113 5.146
2293. C2H3(183) + C2H4O(223) ⇔ C2H3O(252) + C2H4(166) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.7+3.6+4.9+5.7
Arrhenius(A=(0.0006874,'cm^3/(mol*s)'), n=4.732, Ea=(27.5265,'kJ/mol'), T0=(1,'K'), comment="""From training reaction 177 used for Cd/H2/NonDeC;Cd_Cd\H2_pri_rad Exact match found for rate rule [Cd/H2/NonDeC;Cd_Cd\H2_pri_rad] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: H_Abstraction""")
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = -2.75
G298 (kcal/mol) = 0.82
! Template reaction: H_Abstraction ! Flux pairs: C2H3(183), C2H4(166); C2H4O(223), C2H3O(252); ! From training reaction 177 used for Cd/H2/NonDeC;Cd_Cd\H2_pri_rad ! Exact match found for rate rule [Cd/H2/NonDeC;Cd_Cd\H2_pri_rad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: H_Abstraction C2H3(183)+C2H4O(223)=C2H3O(252)+C2H4(166) 6.874000e-04 4.732 6.579
2294. C2H3(183) + C2H4O(223) ⇔ S(1032) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.6+4.8+5.4+5.7
Arrhenius(A=(0.00977588,'m^3/(mol*s)'), n=2.40996, Ea=(8.29121,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cds_Cds;CdsJ-H] for rate rule [Cds-OsH_Cds;CdsJ-H] Euclidian distance = 1.0 family: R_Addition_MultipleBond""")
H298 (kcal/mol) = -25.11
S298 (cal/mol*K) = -29.53
G298 (kcal/mol) = -16.32
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C2H3(183), S(1032); C2H4O(223), S(1032); ! Estimated using template [Cds_Cds;CdsJ-H] for rate rule [Cds-OsH_Cds;CdsJ-H] ! Euclidian distance = 1.0 ! family: R_Addition_MultipleBond C2H3(183)+C2H4O(223)=S(1032) 9.775877e+03 2.410 1.982
2295. C2H3(183) + C2H4O(223) ⇔ S(1033) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.7+5.5+5.9+6.2
Arrhenius(A=(0.0197751,'m^3/(mol*s)'), n=2.4098, Ea=(0.973481,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cds-HH_Cds;CdsJ-H] for rate rule [Cds-HH_Cds-OsH;CdsJ-H] Euclidian distance = 1.0 family: R_Addition_MultipleBond""")
H298 (kcal/mol) = -29.25
S298 (cal/mol*K) = -30.58
G298 (kcal/mol) = -20.14
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C2H3(183), S(1033); C2H4O(223), S(1033); ! Estimated using template [Cds-HH_Cds;CdsJ-H] for rate rule [Cds-HH_Cds-OsH;CdsJ-H] ! Euclidian distance = 1.0 ! family: R_Addition_MultipleBond C2H3(183)+C2H4O(223)=S(1033) 1.977514e+04 2.410 0.233
2296. S(1034) ⇔ C#C(234) + C2H4O(223) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -47.60
S298 (cal/mol*K) = 20.60
G298 (kcal/mol) = -53.74
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(1034), C2H4O(223); S(1034), C#C(234); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(1034)=C#C(234)+C2H4O(223) 5.000000e+12 0.000 0.000
2297. S(1035) ⇔ C#C(234) + C2H4O(223) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -51.74
S298 (cal/mol*K) = 19.55
G298 (kcal/mol) = -57.57
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(1035), C2H4O(223); S(1035), C#C(234); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(1035)=C#C(234)+C2H4O(223) 5.000000e+12 0.000 0.000
2298. C2H(246) + C2H5O(189) ⇔ C#C(234) + C2H4O(223) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+7.1+7.1+7.1
Arrhenius(A=(1.206e+13,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 31 used for Ct_rad/Ct;C/H2/Nd_Csrad Exact match found for rate rule [Ct_rad/Ct;C/H2/Nd_Csrad] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -110.05
S298 (cal/mol*K) = -13.71
G298 (kcal/mol) = -105.97
! Template reaction: Disproportionation ! Flux pairs: C2H(246), C2H4O(223); C2H5O(189), C#C(234); ! From training reaction 31 used for Ct_rad/Ct;C/H2/Nd_Csrad ! Exact match found for rate rule [Ct_rad/Ct;C/H2/Nd_Csrad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation C2H(246)+C2H5O(189)=C#C(234)+C2H4O(223) 1.206000e+13 0.000 0.000
2299. C2H(246) + C2H5O(225) ⇔ C#C(234) + C2H4O(223) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+7.0+7.0+7.0
Arrhenius(A=(1.083e+13,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 12 used for Ct_rad/Ct;Cmethyl_Csrad Exact match found for rate rule [Ct_rad/Ct;Cmethyl_Csrad] Euclidian distance = 0 Multiplied by reaction path degeneracy 3.0 family: Disproportionation""")
H298 (kcal/mol) = -102.67
S298 (cal/mol*K) = -12.37
G298 (kcal/mol) = -98.98
! Template reaction: Disproportionation ! From training reaction 12 used for Ct_rad/Ct;Cmethyl_Csrad ! Exact match found for rate rule [Ct_rad/Ct;Cmethyl_Csrad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 3.0 ! family: Disproportionation C2H(246)+C2H5O(225)=C#C(234)+C2H4O(223) 1.083000e+13 0.000 0.000
2300. C2H3(183) + C2H3O(403) ⇔ C#C(234) + C2H4O(223) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.5+6.8+7.0+7.2
Arrhenius(A=(8.20464,'m^3/(mol*s)'), n=1.87713, Ea=(-4.66621,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;Cds/H2_d_Rrad] for rate rule [Cd_rad/NonDeO;Cds/H2_d_Crad] Euclidian distance = 3.1622776601683795 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -74.98
S298 (cal/mol*K) = -14.97
G298 (kcal/mol) = -70.51
! Template reaction: Disproportionation ! Estimated using template [Y_rad;Cds/H2_d_Rrad] for rate rule [Cd_rad/NonDeO;Cds/H2_d_Crad] ! Euclidian distance = 3.1622776601683795 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation C2H3(183)+C2H3O(403)=C#C(234)+C2H4O(223) 8.204641e+06 1.877 -1.115
2301. C2H3(183) + C2H3O(252) ⇔ C#C(234) + C2H4O(223) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.5+6.8+7.0+7.2
Arrhenius(A=(8.20464,'m^3/(mol*s)'), n=1.87713, Ea=(-4.66621,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;Cds/H2_d_Rrad] for rate rule [Cd_pri_rad;Cds/H2_d_Crad] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -76.85
S298 (cal/mol*K) = -9.98
G298 (kcal/mol) = -73.88
! Template reaction: Disproportionation ! Estimated using template [Y_rad;Cds/H2_d_Rrad] for rate rule [Cd_pri_rad;Cds/H2_d_Crad] ! Euclidian distance = 2.23606797749979 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation C2H3(183)+C2H3O(252)=C#C(234)+C2H4O(223) 8.204641e+06 1.877 -1.115
2302. C2H3(183) + C2H3O(288) ⇔ C#C(234) + C2H4O(223) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.9+7.2+7.5
Arrhenius(A=(0.028,'m^3/(mol*s)'), n=2.69, Ea=(-6.73624,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O_sec_rad;Cds/H2_d_Rrad] for rate rule [O_rad/OneDe;Cds/H2_d_Crad] Euclidian distance = 1.4142135623730951 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -51.24
S298 (cal/mol*K) = -9.38
G298 (kcal/mol) = -48.45
! Template reaction: Disproportionation ! Estimated using template [O_sec_rad;Cds/H2_d_Rrad] for rate rule [O_rad/OneDe;Cds/H2_d_Crad] ! Euclidian distance = 1.4142135623730951 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation C2H3(183)+C2H3O(288)=C#C(234)+C2H4O(223) 2.800000e+04 2.690 -1.610
2303. S(1036) ⇔ C#C(234) + C2H4O(223) Retroene
T/[K] 500100015002000
log10(k/[mole,m,s]) -14.9-1.5+3.0+5.3
Arrhenius(A=(7.18596e+09,'s^-1'), n=0.614601, Ea=(253.068,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.07280803979615884, var=3.9519504359180297, Tref=1000.0, N=5, correlation='Root_1R!H->C_2R!H->C_5R!H->O',), comment="""BM rule fitted to 2 training reactions at node Root_1R!H->C_2R!H->C_5R!H->O Total Standard Deviation in ln(k): 4.168250509264941 Exact match found for rate rule [Root_1R!H->C_2R!H->C_5R!H->O] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Retroene""")
H298 (kcal/mol) = 35.64
S298 (cal/mol*K) = 30.58
G298 (kcal/mol) = 26.52
! Template reaction: Retroene ! Flux pairs: S(1036), C#C(234); S(1036), C2H4O(223); ! BM rule fitted to 2 training reactions at node Root_1R!H->C_2R!H->C_5R!H->O ! Total Standard Deviation in ln(k): 4.168250509264941 ! Exact match found for rate rule [Root_1R!H->C_2R!H->C_5R!H->O] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Retroene S(1036)=C#C(234)+C2H4O(223) 7.185960e+09 0.615 60.485
2304. C2H2O(282) + C2H4O(223) ⇔ S(857) 1,3_Insertion_ROR
T/[K] 500100015002000
log10(k/[mole,m,s]) -12.8-3.3+0.1+1.9
Arrhenius(A=(157,'cm^3/(mol*s)'), n=3.04, Ea=(164.85,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [cco_2H;H_OR] for rate rule [cco_2H;H_OCdpri] Euclidian distance = 2.0 family: 1,3_Insertion_ROR""")
H298 (kcal/mol) = -31.06
S298 (cal/mol*K) = -33.71
G298 (kcal/mol) = -21.01
! Template reaction: 1,3_Insertion_ROR ! Flux pairs: C2H4O(223), S(857); C2H2O(282), S(857); ! Estimated using template [cco_2H;H_OR] for rate rule [cco_2H;H_OCdpri] ! Euclidian distance = 2.0 ! family: 1,3_Insertion_ROR C2H2O(282)+C2H4O(223)=S(857) 1.570000e+02 3.040 39.400
2305. C2H2O(282) + C2H4O(223) ⇔ S(854) 1,3_Insertion_ROR
T/[K] 500100015002000
log10(k/[mole,m,s]) -34.4-16.0-9.6-6.2
Arrhenius(A=(1.79e-11,'m^3/(mol*s)'), n=3.97, Ea=(329.281,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [doublebond;R_OH] for rate rule [cco_2H;Cd_pri_OH] Euclidian distance = 2.8284271247461903 family: 1,3_Insertion_ROR""")
H298 (kcal/mol) = -33.49
S298 (cal/mol*K) = -33.07
G298 (kcal/mol) = -23.63
! Template reaction: 1,3_Insertion_ROR ! Flux pairs: C2H4O(223), S(854); C2H2O(282), S(854); ! Estimated using template [doublebond;R_OH] for rate rule [cco_2H;Cd_pri_OH] ! Euclidian distance = 2.8284271247461903 ! family: 1,3_Insertion_ROR C2H2O(282)+C2H4O(223)=S(854) 1.790000e-05 3.970 78.700
2306. C2H2O(282) + C2H4O(223) ⇔ S(1037) 1,3_Insertion_ROR
T/[K] 500100015002000
log10(k/[mole,m,s]) -15.4-4.9-1.2+0.8
Arrhenius(A=(2.52781e-06,'m^3/(mol*s)'), n=3.38614, Ea=(181.703,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [doublebond;H_OR] for rate rule [Cdd_Cd_2H;H_OCdpri] Euclidian distance = 2.8284271247461903 family: 1,3_Insertion_ROR""")
H298 (kcal/mol) = -7.54
S298 (cal/mol*K) = -34.68
G298 (kcal/mol) = 2.79
! Template reaction: 1,3_Insertion_ROR ! Flux pairs: C2H4O(223), S(1037); C2H2O(282), S(1037); ! Estimated using template [doublebond;H_OR] for rate rule [Cdd_Cd_2H;H_OCdpri] ! Euclidian distance = 2.8284271247461903 ! family: 1,3_Insertion_ROR C2H2O(282)+C2H4O(223)=S(1037) 2.527815e+00 3.386 43.428 DUPLICATE
2307. C2H2O(282) + C2H4O(223) ⇔ S(1038) 1,3_Insertion_ROR
T/[K] 500100015002000
log10(k/[mole,m,s]) -34.4-16.0-9.6-6.2
Arrhenius(A=(1.79e-11,'m^3/(mol*s)'), n=3.97, Ea=(329.281,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [doublebond;R_OH] for rate rule [Cdd_Cd_2H;Cd_pri_OH] Euclidian distance = 2.8284271247461903 family: 1,3_Insertion_ROR""")
H298 (kcal/mol) = -12.15
S298 (cal/mol*K) = -27.60
G298 (kcal/mol) = -3.92
! Template reaction: 1,3_Insertion_ROR ! Flux pairs: C2H4O(223), S(1038); C2H2O(282), S(1038); ! Estimated using template [doublebond;R_OH] for rate rule [Cdd_Cd_2H;Cd_pri_OH] ! Euclidian distance = 2.8284271247461903 ! family: 1,3_Insertion_ROR C2H2O(282)+C2H4O(223)=S(1038) 1.790000e-05 3.970 78.700
2308. S(1039) ⇔ C2H2O(282) + C2H4O(223) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -35.88
S298 (cal/mol*K) = 23.17
G298 (kcal/mol) = -42.79
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(1039), C2H4O(223); S(1039), C2H2O(282); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(1039)=C2H2O(282)+C2H4O(223) 5.000000e+12 0.000 0.000
2309. S(1040) ⇔ C2H2O(282) + C2H4O(223) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -40.02
S298 (cal/mol*K) = 22.12
G298 (kcal/mol) = -46.61
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(1040), C2H4O(223); S(1040), C2H2O(282); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(1040)=C2H2O(282)+C2H4O(223) 5.000000e+12 0.000 0.000
2310. S(1041) ⇔ C2H2O(282) + C2H4O(223) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -71.31
S298 (cal/mol*K) = 21.73
G298 (kcal/mol) = -77.78
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(1041), C2H4O(223); S(1041), C2H2O(282); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(1041)=C2H2O(282)+C2H4O(223) 5.000000e+12 0.000 0.000
2311. S(1042) ⇔ C2H2O(282) + C2H4O(223) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -68.89
S298 (cal/mol*K) = 20.85
G298 (kcal/mol) = -75.10
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(1042), C2H4O(223); S(1042), C2H2O(282); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(1042)=C2H2O(282)+C2H4O(223) 5.000000e+12 0.000 0.000
2312. S(1043) ⇔ C2H2O(282) + C2H4O(223) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -42.29
S298 (cal/mol*K) = 19.63
G298 (kcal/mol) = -48.14
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(1043), C2H4O(223); S(1043), C2H2O(282); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(1043)=C2H2O(282)+C2H4O(223) 5.000000e+12 0.000 0.000
2313. S(1044) ⇔ C2H2O(282) + C2H4O(223) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -46.60
S298 (cal/mol*K) = 19.54
G298 (kcal/mol) = -52.43
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(1044), C2H4O(223); S(1044), C2H2O(282); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(1044)=C2H2O(282)+C2H4O(223) 5.000000e+12 0.000 0.000
2314. C2H2O(282) + C2H4O(223) ⇔ S(1045) 2+2_cycloaddition_Cd
T/[K] 500100015002000
log10(k/[mole,m,s]) -19.3-6.6-2.2+0.1
Arrhenius(A=(1.05605e+06,'cm^3/(mol*s)'), n=1.86, Ea=(232.9,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [db;doublebond] for rate rule [db_2H_HNd;mb_CCO_2H] Euclidian distance = 3.605551275463989 family: 2+2_cycloaddition_Cd""")
H298 (kcal/mol) = -16.61
S298 (cal/mol*K) = -32.80
G298 (kcal/mol) = -6.84
! Template reaction: 2+2_cycloaddition_Cd ! Flux pairs: C2H2O(282), S(1045); C2H4O(223), S(1045); ! Estimated using template [db;doublebond] for rate rule [db_2H_HNd;mb_CCO_2H] ! Euclidian distance = 3.605551275463989 ! family: 2+2_cycloaddition_Cd C2H2O(282)+C2H4O(223)=S(1045) 1.056050e+06 1.860 55.664
2315. C2H2O(282) + C2H4O(223) ⇔ S(1046) 2+2_cycloaddition_Cd
T/[K] 500100015002000
log10(k/[mole,m,s]) -19.3-6.6-2.2+0.1
Arrhenius(A=(1.05605e+06,'cm^3/(mol*s)'), n=1.86, Ea=(232.9,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [db;doublebond] for rate rule [db_2H_HNd;mb_COC_2H] Euclidian distance = 3.605551275463989 family: 2+2_cycloaddition_Cd""")
H298 (kcal/mol) = -16.82
S298 (cal/mol*K) = -33.92
G298 (kcal/mol) = -6.71
! Template reaction: 2+2_cycloaddition_Cd ! Flux pairs: C2H2O(282), S(1046); C2H4O(223), S(1046); ! Estimated using template [db;doublebond] for rate rule [db_2H_HNd;mb_COC_2H] ! Euclidian distance = 3.605551275463989 ! family: 2+2_cycloaddition_Cd C2H2O(282)+C2H4O(223)=S(1046) 1.056050e+06 1.860 55.664
2316. C2HO(283) + C2H5O(189) ⇔ C2H2O(282) + C2H4O(223) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.4+6.4+6.4
Arrhenius(A=(2.42e+12,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 29 used for Cd_pri_rad;C/H2/Nd_Csrad Exact match found for rate rule [Cd_pri_rad;C/H2/Nd_Csrad] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -88.55
S298 (cal/mol*K) = -12.99
G298 (kcal/mol) = -84.68
! Template reaction: Disproportionation ! Flux pairs: C2HO(283), C2H4O(223); C2H5O(189), C2H2O(282); ! From training reaction 29 used for Cd_pri_rad;C/H2/Nd_Csrad ! Exact match found for rate rule [Cd_pri_rad;C/H2/Nd_Csrad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation C2HO(283)+C2H5O(189)=C2H2O(282)+C2H4O(223) 2.420000e+12 0.000 0.000
2317. C2HO(283) + C2H5O(225) ⇔ C2H2O(282) + C2H4O(223) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+6.6+6.4+6.3
Arrhenius(A=(4.56e+14,'cm^3/(mol*s)','*|/',1.5), n=-0.7, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 11 used for Cd_pri_rad;Cmethyl_Csrad Exact match found for rate rule [Cd_pri_rad;Cmethyl_Csrad] Euclidian distance = 0 Multiplied by reaction path degeneracy 3.0 family: Disproportionation""")
H298 (kcal/mol) = -81.17
S298 (cal/mol*K) = -11.65
G298 (kcal/mol) = -77.70
! Template reaction: Disproportionation ! From training reaction 11 used for Cd_pri_rad;Cmethyl_Csrad ! Exact match found for rate rule [Cd_pri_rad;Cmethyl_Csrad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 3.0 ! family: Disproportionation C2HO(283)+C2H5O(225)=C2H2O(282)+C2H4O(223) 4.560000e+14 -0.700 0.000
2318. C2H3O(403) + C2H3O(403) ⇔ C2H2O(282) + C2H4O(223) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.5+7.5+7.5+7.5
Arrhenius(A=(3.01e+07,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cd_rad;O_Rrad] for rate rule [Cd_rad/NonDeO;O_Cdrad] Euclidian distance = 2.23606797749979 family: Disproportionation""")
H298 (kcal/mol) = -89.11
S298 (cal/mol*K) = -15.89
G298 (kcal/mol) = -84.38
! Template reaction: Disproportionation ! Estimated using template [Cd_rad;O_Rrad] for rate rule [Cd_rad/NonDeO;O_Cdrad] ! Euclidian distance = 2.23606797749979 ! family: Disproportionation C2H3O(403)+C2H3O(403)=C2H2O(282)+C2H4O(223) 3.010000e+13 0.000 0.000
2319. C2H3O(403) + C2H3O(252) ⇔ C2H2O(282) + C2H4O(223) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.5+7.5+7.5+7.5
Arrhenius(A=(3.01e+13,'cm^3/(mol*s)','*|/',2.5), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [Cd_pri_rad;O_Rrad] for rate rule [Cd_pri_rad;O_Cdrad] Euclidian distance = 1.0 family: Disproportionation""")
H298 (kcal/mol) = -90.99
S298 (cal/mol*K) = -10.90
G298 (kcal/mol) = -87.74
! Template reaction: Disproportionation ! Estimated using template [Cd_pri_rad;O_Rrad] for rate rule [Cd_pri_rad;O_Cdrad] ! Euclidian distance = 1.0 ! family: Disproportionation C2H3O(403)+C2H3O(252)=C2H2O(282)+C2H4O(223) 3.010000e+13 0.000 0.000
2320. C2H3O(288) + C2H3O(403) ⇔ C2H2O(282) + C2H4O(223) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+7.0+7.3+7.4
Arrhenius(A=(135.058,'m^3/(mol*s)'), n=1.56917, Ea=(-3.90507,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O_sec_rad;O_Rrad] for rate rule [O_rad/OneDe;O_Cdrad] Euclidian distance = 1.4142135623730951 family: Disproportionation Ea raised from -3.9 to -3.9 kJ/mol.""")
H298 (kcal/mol) = -65.38
S298 (cal/mol*K) = -10.29
G298 (kcal/mol) = -62.31
! Template reaction: Disproportionation ! Estimated using template [O_sec_rad;O_Rrad] for rate rule [O_rad/OneDe;O_Cdrad] ! Euclidian distance = 1.4142135623730951 ! family: Disproportionation ! Ea raised from -3.9 to -3.9 kJ/mol. C2H3O(288)+C2H3O(403)=C2H2O(282)+C2H4O(223) 1.350583e+08 1.569 -0.933 DUPLICATE
2321. C2H3O(403) + C2H3O(404) ⇔ C2H2O(282) + C2H4O(223) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+6.6+6.4+6.3
Arrhenius(A=(4.56e+08,'m^3/(mol*s)'), n=-0.7, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cd_rad;Cmethyl_Rrad] for rate rule [Cd_rad/NonDeO;Cmethyl_COrad] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 3.0 family: Disproportionation""")
H298 (kcal/mol) = -65.71
S298 (cal/mol*K) = -14.37
G298 (kcal/mol) = -61.43
! Template reaction: Disproportionation ! Estimated using template [Cd_rad;Cmethyl_Rrad] for rate rule [Cd_rad/NonDeO;Cmethyl_COrad] ! Euclidian distance = 2.23606797749979 ! Multiplied by reaction path degeneracy 3.0 ! family: Disproportionation C2H3O(403)+C2H3O(404)=C2H2O(282)+C2H4O(223) 4.560000e+14 -0.700 0.000
2322. C2H3O(404) + C2H3O(252) ⇔ C2H2O(282) + C2H4O(223) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+6.6+6.4+6.3
Arrhenius(A=(4.56e+14,'cm^3/(mol*s)','*|/',1.5), n=-0.7, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [Cd_pri_rad;Cmethyl_Rrad] for rate rule [Cd_pri_rad;Cmethyl_COrad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 3.0 family: Disproportionation""")
H298 (kcal/mol) = -67.59
S298 (cal/mol*K) = -9.38
G298 (kcal/mol) = -64.79
! Template reaction: Disproportionation ! Estimated using template [Cd_pri_rad;Cmethyl_Rrad] for rate rule [Cd_pri_rad;Cmethyl_COrad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 3.0 ! family: Disproportionation C2H3O(404)+C2H3O(252)=C2H2O(282)+C2H4O(223) 4.560000e+14 -0.700 0.000
2323. C2H3O(288) + C2H3O(404) ⇔ C2H2O(282) + C2H4O(223) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.3+7.5+7.7+7.9
Arrhenius(A=(1470.05,'m^3/(mol*s)'), n=1.39667, Ea=(-3.47621,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [O_rad;Cmethyl_Rrad] + [O_sec_rad;XH_s_Rrad] for rate rule [O_rad/OneDe;Cmethyl_COrad] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 3.0 family: Disproportionation""")
H298 (kcal/mol) = -41.98
S298 (cal/mol*K) = -8.78
G298 (kcal/mol) = -39.36
! Template reaction: Disproportionation ! Estimated using average of templates [O_rad;Cmethyl_Rrad] + [O_sec_rad;XH_s_Rrad] for rate rule [O_rad/OneDe;Cmethyl_COrad] ! Euclidian distance = 2.23606797749979 ! Multiplied by reaction path degeneracy 3.0 ! family: Disproportionation C2H3O(288)+C2H3O(404)=C2H2O(282)+C2H4O(223) 1.470052e+09 1.397 -0.831
2324. C2H3O(288) + C2H3O(403) ⇔ C2H2O(282) + C2H4O(223) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.8+5.1+5.5+5.7
Arrhenius(A=(2.41e+06,'m^3/(mol*s)'), n=0, Ea=(25.104,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cd_rad;Cdpri_Rrad] for rate rule [Cd_rad/NonDeO;Cdpri_Orad] Euclidian distance = 2.23606797749979 family: Disproportionation""")
H298 (kcal/mol) = -65.38
S298 (cal/mol*K) = -10.29
G298 (kcal/mol) = -62.31
! Template reaction: Disproportionation ! Estimated using template [Cd_rad;Cdpri_Rrad] for rate rule [Cd_rad/NonDeO;Cdpri_Orad] ! Euclidian distance = 2.23606797749979 ! family: Disproportionation C2H3O(288)+C2H3O(403)=C2H2O(282)+C2H4O(223) 2.410000e+12 0.000 6.000 DUPLICATE
2325. C2H3O(288) + C2H3O(252) ⇔ C2H2O(282) + C2H4O(223) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.8+5.1+5.5+5.7
Arrhenius(A=(2.41e+12,'cm^3/(mol*s)','*|/',3), n=0, Ea=(25.104,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [Cd_pri_rad;Cdpri_Rrad] for rate rule [Cd_pri_rad;Cdpri_Orad] Euclidian distance = 1.0 family: Disproportionation""")
H298 (kcal/mol) = -67.25
S298 (cal/mol*K) = -5.30
G298 (kcal/mol) = -65.67
! Template reaction: Disproportionation ! Estimated using template [Cd_pri_rad;Cdpri_Rrad] for rate rule [Cd_pri_rad;Cdpri_Orad] ! Euclidian distance = 1.0 ! family: Disproportionation C2H3O(288)+C2H3O(252)=C2H2O(282)+C2H4O(223) 2.410000e+12 0.000 6.000
2326. C2H3O(288) + C2H3O(288) ⇔ C2H2O(282) + C2H4O(223) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.4+6.2+6.6+6.8
Arrhenius(A=(12467.8,'m^3/(mol*s)'), n=0.896667, Ea=(10.3205,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [O_rad;Cdpri_Rrad] + [O_sec_rad;XH_s_Rrad] for rate rule [O_rad/OneDe;Cdpri_Orad] Euclidian distance = 2.23606797749979 family: Disproportionation""")
H298 (kcal/mol) = -41.64
S298 (cal/mol*K) = -4.70
G298 (kcal/mol) = -40.24
! Template reaction: Disproportionation ! Estimated using average of templates [O_rad;Cdpri_Rrad] + [O_sec_rad;XH_s_Rrad] for rate rule [O_rad/OneDe;Cdpri_Orad] ! Euclidian distance = 2.23606797749979 ! family: Disproportionation C2H3O(288)+C2H3O(288)=C2H2O(282)+C2H4O(223) 1.246781e+10 0.897 2.467
2327. S(1047) ⇔ C2H2O(282) + C2H4O(223) Retroene
T/[K] 500100015002000
log10(k/[mole,m,s]) -3.1+4.1+6.7+8.0
Arrhenius(A=(556593,'s^-1'), n=1.69565, Ea=(128.33,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, correlation='Root_N-1R!H->C_N-3R!H-inRing_N-5R!H->O',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R!H->C_N-3R!H-inRing_N-5R!H->O Total Standard Deviation in ln(k): 11.540182761524994 Exact match found for rate rule [Root_N-1R!H->C_N-3R!H-inRing_N-5R!H->O] Euclidian distance = 0 Multiplied by reaction path degeneracy 3.0 family: Retroene""")
H298 (kcal/mol) = -11.04
S298 (cal/mol*K) = 33.69
G298 (kcal/mol) = -21.08
! Template reaction: Retroene ! Flux pairs: S(1047), C2H4O(223); S(1047), C2H2O(282); ! BM rule fitted to 2 training reactions at node Root_N-1R!H->C_N-3R!H-inRing_N-5R!H->O ! Total Standard Deviation in ln(k): 11.540182761524994 ! Exact match found for rate rule [Root_N-1R!H->C_N-3R!H-inRing_N-5R!H->O] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 3.0 ! family: Retroene S(1047)=C2H2O(282)+C2H4O(223) 5.565930e+05 1.696 30.672
2328. S(1048) ⇔ C2H2O(282) + C2H4O(223) Retroene
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.4+4.9+7.1+8.3
Arrhenius(A=(371062,'s^-1'), n=1.69565, Ea=(110.355,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, correlation='Root_N-1R!H->C_N-3R!H-inRing_N-5R!H->O',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R!H->C_N-3R!H-inRing_N-5R!H->O Total Standard Deviation in ln(k): 11.540182761524994 Exact match found for rate rule [Root_N-1R!H->C_N-3R!H-inRing_N-5R!H->O] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Retroene""")
H298 (kcal/mol) = -20.84
S298 (cal/mol*K) = 33.23
G298 (kcal/mol) = -30.75
! Template reaction: Retroene ! Flux pairs: S(1048), C2H4O(223); S(1048), C2H2O(282); ! BM rule fitted to 2 training reactions at node Root_N-1R!H->C_N-3R!H-inRing_N-5R!H->O ! Total Standard Deviation in ln(k): 11.540182761524994 ! Exact match found for rate rule [Root_N-1R!H->C_N-3R!H-inRing_N-5R!H->O] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Retroene S(1048)=C2H2O(282)+C2H4O(223) 3.710620e+05 1.696 26.376
2329. S(1037) ⇔ C2H2O(282) + C2H4O(223) Retroene
T/[K] 500100015002000
log10(k/[mole,m,s]) -8.4+1.8+5.0+6.5
Arrhenius(A=(2.91917e+21,'s^-1'), n=-2.8733, Ea=(211.499,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.2181496522400757, var=7.835807828637173, Tref=1000.0, N=31, correlation='Root_1R!H->C',), comment="""BM rule fitted to 2 training reactions at node Root_1R!H->C Total Standard Deviation in ln(k): 6.159871971405523 Exact match found for rate rule [Root_1R!H->C] Euclidian distance = 0 family: Retroene""")
H298 (kcal/mol) = 7.54
S298 (cal/mol*K) = 34.68
G298 (kcal/mol) = -2.79
! Template reaction: Retroene ! Flux pairs: S(1037), C2H2O(282); S(1037), C2H4O(223); ! BM rule fitted to 2 training reactions at node Root_1R!H->C ! Total Standard Deviation in ln(k): 6.159871971405523 ! Exact match found for rate rule [Root_1R!H->C] ! Euclidian distance = 0 ! family: Retroene S(1037)=C2H2O(282)+C2H4O(223) 2.919170e+21 -2.873 50.550 DUPLICATE
2330. S(1049) ⇔ C2H2O(282) + C2H4O(223) Retroene
T/[K] 500100015002000
log10(k/[mole,m,s]) -11.2+0.4+4.2+6.2
Arrhenius(A=(7.18596e+09,'s^-1'), n=0.614601, Ea=(217.067,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.07280803979615884, var=3.9519504359180297, Tref=1000.0, N=5, correlation='Root_1R!H->C_2R!H->C_5R!H->O',), comment="""BM rule fitted to 2 training reactions at node Root_1R!H->C_2R!H->C_5R!H->O Total Standard Deviation in ln(k): 4.168250509264941 Exact match found for rate rule [Root_1R!H->C_2R!H->C_5R!H->O] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Retroene""")
H298 (kcal/mol) = 21.26
S298 (cal/mol*K) = 27.88
G298 (kcal/mol) = 12.95
! Template reaction: Retroene ! Flux pairs: S(1049), C2H2O(282); S(1049), C2H4O(223); ! BM rule fitted to 2 training reactions at node Root_1R!H->C_2R!H->C_5R!H->O ! Total Standard Deviation in ln(k): 4.168250509264941 ! Exact match found for rate rule [Root_1R!H->C_2R!H->C_5R!H->O] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Retroene S(1049)=C2H2O(282)+C2H4O(223) 7.185960e+09 0.615 51.880
2331. S(1050) ⇔ C2H2O(282) + C2H4O(223) Retroene
T/[K] 500100015002000
log10(k/[mole,m,s]) -11.2+0.3+4.0+5.8
Arrhenius(A=(3.29914e+17,'s^-1'), n=-1.73308, Ea=(229.756,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.16692063000437535, var=8.814681701569807, Tref=1000.0, N=65, correlation='Root',), comment="""BM rule fitted to 2 training reactions at node Root Total Standard Deviation in ln(k): 6.371362717619001 Exact match found for rate rule [Root] Euclidian distance = 0 family: Retroene""")
H298 (kcal/mol) = 20.95
S298 (cal/mol*K) = 33.54
G298 (kcal/mol) = 10.96
! Template reaction: Retroene ! Flux pairs: S(1050), C2H2O(282); S(1050), C2H4O(223); ! BM rule fitted to 2 training reactions at node Root ! Total Standard Deviation in ln(k): 6.371362717619001 ! Exact match found for rate rule [Root] ! Euclidian distance = 0 ! family: Retroene S(1050)=C2H2O(282)+C2H4O(223) 3.299140e+17 -1.733 54.913
2332. S(1051) ⇔ C2H2O(282) + C2H4O(223) Retroene
T/[K] 500100015002000
log10(k/[mole,m,s]) -12.1-0.0+4.0+6.1
Arrhenius(A=(1.07789e+10,'s^-1'), n=0.614601, Ea=(227.94,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.07280803979615884, var=3.9519504359180297, Tref=1000.0, N=5, correlation='Root_1R!H->C_2R!H->C_5R!H->O',), comment="""BM rule fitted to 2 training reactions at node Root_1R!H->C_2R!H->C_5R!H->O Total Standard Deviation in ln(k): 4.168250509264941 Exact match found for rate rule [Root_1R!H->C_2R!H->C_5R!H->O] Euclidian distance = 0 Multiplied by reaction path degeneracy 3.0 family: Retroene""")
H298 (kcal/mol) = 25.73
S298 (cal/mol*K) = 27.99
G298 (kcal/mol) = 17.38
! Template reaction: Retroene ! Flux pairs: S(1051), C2H2O(282); S(1051), C2H4O(223); ! BM rule fitted to 2 training reactions at node Root_1R!H->C_2R!H->C_5R!H->O ! Total Standard Deviation in ln(k): 4.168250509264941 ! Exact match found for rate rule [Root_1R!H->C_2R!H->C_5R!H->O] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 3.0 ! family: Retroene S(1051)=C2H2O(282)+C2H4O(223) 1.077894e+10 0.615 54.479
2333. CH(801) + C2H5O(189) ⇔ CH2(T)(8) + C2H4O(223) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.9+5.8+6.1+6.3
Arrhenius(A=(995683,'m^3/(mol*s)'), n=0.2175, Ea=(16.0666,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad_birad_trirad_quadrad;C/H2/Nd_Csrad] for rate rule [CH_quartet;C/H2/Nd_Csrad] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -77.96
S298 (cal/mol*K) = -7.30
G298 (kcal/mol) = -75.79
! Template reaction: Disproportionation ! Flux pairs: CH(801), CH2(T)(8); C2H5O(189), C2H4O(223); ! Estimated using template [Y_rad_birad_trirad_quadrad;C/H2/Nd_Csrad] for rate rule [CH_quartet;C/H2/Nd_Csrad] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation CH(801)+C2H5O(189)=CH2(T)(8)+C2H4O(223) 9.956832e+11 0.217 3.840
2334. CH(801) + C2H5O(225) ⇔ CH2(T)(8) + C2H4O(223) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.9+5.4+6.0+6.2
Arrhenius(A=(3.90321e+07,'m^3/(mol*s)'), n=-0.17, Ea=(31.3748,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad_birad_trirad_quadrad;Cmethyl_Csrad] for rate rule [CH_quartet;Cmethyl_Csrad] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 3.0 family: Disproportionation""")
H298 (kcal/mol) = -70.58
S298 (cal/mol*K) = -5.96
G298 (kcal/mol) = -68.81
! Template reaction: Disproportionation ! Estimated using template [Y_rad_birad_trirad_quadrad;Cmethyl_Csrad] for rate rule [CH_quartet;Cmethyl_Csrad] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 3.0 ! family: Disproportionation CH(801)+C2H5O(225)=CH2(T)(8)+C2H4O(223) 3.903211e+13 -0.170 7.499
2335. CH2(T)(8) + C2H4O(223) ⇔ CH3(5) + C2H3O(288) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.5+5.8+6.4+6.7
Arrhenius(A=(1.7e+08,'cm^3/(mol*s)'), n=1.5, Ea=(17.2799,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O/H/OneDeC;Y_1centerbirad] for rate rule [O/H/OneDeC;CH2_triplet] Euclidian distance = 1.0 family: H_Abstraction""")
H298 (kcal/mol) = -25.18
S298 (cal/mol*K) = 0.52
G298 (kcal/mol) = -25.34
! Template reaction: H_Abstraction ! Flux pairs: CH2(T)(8), CH3(5); C2H4O(223), C2H3O(288); ! Estimated using template [O/H/OneDeC;Y_1centerbirad] for rate rule [O/H/OneDeC;CH2_triplet] ! Euclidian distance = 1.0 ! family: H_Abstraction CH2(T)(8)+C2H4O(223)=CH3(5)+C2H3O(288) 1.700000e+08 1.500 4.130
2336. CH2(T)(8) + C2H4O(223) ⇔ CH3(5) + C2H3O(403) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -5.5+0.8+2.9+4.0
Arrhenius(A=(60200,'m^3/(mol*s)'), n=0.7, Ea=(116.943,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cd_sec;Y_1centerbirad] for rate rule [Cd/H/NonDeO;CH2_triplet] Euclidian distance = 1.4142135623730951 family: H_Abstraction""")
H298 (kcal/mol) = -1.45
S298 (cal/mol*K) = 6.12
G298 (kcal/mol) = -3.27
! Template reaction: H_Abstraction ! Flux pairs: CH2(T)(8), CH3(5); C2H4O(223), C2H3O(403); ! Estimated using template [Cd_sec;Y_1centerbirad] for rate rule [Cd/H/NonDeO;CH2_triplet] ! Euclidian distance = 1.4142135623730951 ! family: H_Abstraction CH2(T)(8)+C2H4O(223)=CH3(5)+C2H3O(403) 6.020000e+10 0.700 27.950
2337. CH3(5) + C2H3O(252) ⇔ CH2(T)(8) + C2H4O(223) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.4+4.6+5.5+6.0
Arrhenius(A=(4.8e+06,'cm^3/(mol*s)'), n=1.87, Ea=(31.6729,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Estimated using template [CH3_rad_H;Y_rad] for rate rule [CH3_rad_H;Cd_pri_rad] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 3.0 family: H_Abstraction""")
H298 (kcal/mol) = -0.43
S298 (cal/mol*K) = -1.12
G298 (kcal/mol) = -0.10
! Template reaction: H_Abstraction ! Flux pairs: CH3(5), CH2(T)(8); C2H3O(252), C2H4O(223); ! Estimated using template [CH3_rad_H;Y_rad] for rate rule [CH3_rad_H;Cd_pri_rad] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 3.0 ! family: H_Abstraction CH3(5)+C2H3O(252)=CH2(T)(8)+C2H4O(223) 4.800000e+06 1.870 7.570
2338. CH2(T)(8) + C2H4O(223) ⇔ S(1052) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.7+6.8+7.0+7.2
Arrhenius(A=(53.4257,'m^3/(mol*s)'), n=1.6025, Ea=(-5.753,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cds_Cds;Y_1centerbirad] for rate rule [Cds-OsH_Cds;CH2_triplet] Euclidian distance = 1.4142135623730951 family: R_Addition_MultipleBond""")
H298 (kcal/mol) = -21.44
S298 (cal/mol*K) = -27.36
G298 (kcal/mol) = -13.28
! Template reaction: R_Addition_MultipleBond ! Flux pairs: CH2(T)(8), S(1052); C2H4O(223), S(1052); ! Estimated using template [Cds_Cds;Y_1centerbirad] for rate rule [Cds-OsH_Cds;CH2_triplet] ! Euclidian distance = 1.4142135623730951 ! family: R_Addition_MultipleBond CH2(T)(8)+C2H4O(223)=S(1052) 5.342568e+07 1.603 -1.375
2339. CH2(T)(8) + C2H4O(223) ⇔ S(1053) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.6+6.8+7.0+7.1
Arrhenius(A=(68.4485,'m^3/(mol*s)'), n=1.565, Ea=(-5.6484,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cds-HH_Cds;Y_1centerbirad] for rate rule [Cds-HH_Cds-OsH;CH2_triplet] Euclidian distance = 1.4142135623730951 family: R_Addition_MultipleBond""")
H298 (kcal/mol) = -27.42
S298 (cal/mol*K) = -24.92
G298 (kcal/mol) = -19.99
! Template reaction: R_Addition_MultipleBond ! Flux pairs: CH2(T)(8), S(1053); C2H4O(223), S(1053); ! Estimated using template [Cds-HH_Cds;Y_1centerbirad] for rate rule [Cds-HH_Cds-OsH;CH2_triplet] ! Euclidian distance = 1.4142135623730951 ! family: R_Addition_MultipleBond CH2(T)(8)+C2H4O(223)=S(1053) 6.844852e+07 1.565 -1.350
2340. C2H4O(223) + C3H6(209) ⇔ S(1054) 1,3_Insertion_ROR
T/[K] 500100015002000
log10(k/[mole,m,s]) -21.1-7.9-3.2-0.8
Arrhenius(A=(227,'cm^3/(mol*s)'), n=2.74, Ea=(238.07,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [Cd/H/Nd_Cd/H2;H_OR] for rate rule [Cd/H/Nd_Cd/H2;H_OCdpri] Euclidian distance = 2.0 family: 1,3_Insertion_ROR""")
H298 (kcal/mol) = -12.63
S298 (cal/mol*K) = -38.05
G298 (kcal/mol) = -1.30
! Template reaction: 1,3_Insertion_ROR ! Flux pairs: C2H4O(223), S(1054); C3H6(209), S(1054); ! Estimated using template [Cd/H/Nd_Cd/H2;H_OR] for rate rule [Cd/H/Nd_Cd/H2;H_OCdpri] ! Euclidian distance = 2.0 ! family: 1,3_Insertion_ROR C2H4O(223)+C3H6(209)=S(1054) 2.270000e+02 2.740 56.900
2341. C2H4O(223) + C3H6(209) ⇔ S(1055) 1,3_Insertion_ROR
T/[K] 500100015002000
log10(k/[mole,m,s]) -34.4-16.0-9.6-6.2
Arrhenius(A=(1.79e-11,'m^3/(mol*s)'), n=3.97, Ea=(329.281,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cd_Cd;R_OH] for rate rule [Cd/H/Nd_Cd/H2;Cd_pri_OH] Euclidian distance = 2.8284271247461903 family: 1,3_Insertion_ROR""")
H298 (kcal/mol) = -12.49
S298 (cal/mol*K) = -30.58
G298 (kcal/mol) = -3.38
! Template reaction: 1,3_Insertion_ROR ! Flux pairs: C2H4O(223), S(1055); C3H6(209), S(1055); ! Estimated using template [Cd_Cd;R_OH] for rate rule [Cd/H/Nd_Cd/H2;Cd_pri_OH] ! Euclidian distance = 2.8284271247461903 ! family: 1,3_Insertion_ROR C2H4O(223)+C3H6(209)=S(1055) 1.790000e-05 3.970 78.700
2342. C2H4O(223) + C3H6(209) ⇔ S(1056) 1,3_Insertion_ROR
T/[K] 500100015002000
log10(k/[mole,m,s]) -17.2-6.0-2.0+0.1
Arrhenius(A=(4.02114e-05,'m^3/(mol*s)'), n=2.925, Ea=(197.904,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cd/H2_Cd/H/Nd;H_OR] for rate rule [Cd/H2_Cd/H/Nd;H_OCdpri] Euclidian distance = 2.0 family: 1,3_Insertion_ROR""")
H298 (kcal/mol) = -15.70
S298 (cal/mol*K) = -40.68
G298 (kcal/mol) = -3.58
! Template reaction: 1,3_Insertion_ROR ! Flux pairs: C2H4O(223), S(1056); C3H6(209), S(1056); ! Estimated using template [Cd/H2_Cd/H/Nd;H_OR] for rate rule [Cd/H2_Cd/H/Nd;H_OCdpri] ! Euclidian distance = 2.0 ! family: 1,3_Insertion_ROR C2H4O(223)+C3H6(209)=S(1056) 4.021144e+01 2.925 47.300
2343. C2H4O(223) + C3H6(209) ⇔ S(1057) 1,3_Insertion_ROR
T/[K] 500100015002000
log10(k/[mole,m,s]) -34.4-16.0-9.6-6.2
Arrhenius(A=(1.79e-11,'m^3/(mol*s)'), n=3.97, Ea=(329.281,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cd_Cd;R_OH] for rate rule [Cd/H2_Cd/H/Nd;Cd_pri_OH] Euclidian distance = 2.8284271247461903 family: 1,3_Insertion_ROR""")
H298 (kcal/mol) = -13.58
S298 (cal/mol*K) = -30.53
G298 (kcal/mol) = -4.48
! Template reaction: 1,3_Insertion_ROR ! Flux pairs: C2H4O(223), S(1057); C3H6(209), S(1057); ! Estimated using template [Cd_Cd;R_OH] for rate rule [Cd/H2_Cd/H/Nd;Cd_pri_OH] ! Euclidian distance = 2.8284271247461903 ! family: 1,3_Insertion_ROR C2H4O(223)+C3H6(209)=S(1057) 1.790000e-05 3.970 78.700 DUPLICATE
2344. S(1058) ⇔ C2H4O(223) + C3H6(209) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -48.98
S298 (cal/mol*K) = 21.54
G298 (kcal/mol) = -55.40
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(1058), C2H4O(223); S(1058), C3H6(209); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(1058)=C2H4O(223)+C3H6(209) 5.000000e+12 0.000 0.000
2345. S(1059) ⇔ C2H4O(223) + C3H6(209) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -53.29
S298 (cal/mol*K) = 21.45
G298 (kcal/mol) = -59.68
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(1059), C2H4O(223); S(1059), C3H6(209); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(1059)=C2H4O(223)+C3H6(209) 5.000000e+12 0.000 0.000
2346. S(1060) ⇔ C2H4O(223) + C3H6(209) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -50.19
S298 (cal/mol*K) = 24.26
G298 (kcal/mol) = -57.42
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(1060), C2H4O(223); S(1060), C3H6(209); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(1060)=C2H4O(223)+C3H6(209) 5.000000e+12 0.000 0.000
2347. S(1061) ⇔ C2H4O(223) + C3H6(209) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -54.50
S298 (cal/mol*K) = 24.17
G298 (kcal/mol) = -61.70
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(1061), C2H4O(223); S(1061), C3H6(209); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(1061)=C2H4O(223)+C3H6(209) 5.000000e+12 0.000 0.000
2348. C2H5O(189) + C3H5(273) ⇔ C2H4O(223) + C3H6(209) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+6.8+6.8+6.8
Arrhenius(A=(5.8e+12,'cm^3/(mol*s)','*|/',3), n=0, Ea=(-0.54392,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 23 used for C_rad/H2/Cd;C/H2/Nd_Csrad Exact match found for rate rule [C_rad/H2/Cd;C/H2/Nd_Csrad] Euclidian distance = 0 Multiplied by reaction path degeneracy 4.0 family: Disproportionation""")
H298 (kcal/mol) = -65.55
S298 (cal/mol*K) = -8.47
G298 (kcal/mol) = -63.03
! Template reaction: Disproportionation ! Flux pairs: C3H5(273), C2H4O(223); C2H5O(189), C3H6(209); ! From training reaction 23 used for C_rad/H2/Cd;C/H2/Nd_Csrad ! Exact match found for rate rule [C_rad/H2/Cd;C/H2/Nd_Csrad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 4.0 ! family: Disproportionation C2H5O(189)+C3H5(273)=C2H4O(223)+C3H6(209) 5.800000e+12 0.000 -0.130
2349. C2H5O(225) + C3H5(273) ⇔ C2H4O(223) + C3H6(209) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.3+7.1+7.0+7.0
Arrhenius(A=(1.374e+14,'cm^3/(mol*s)','*|/',3), n=-0.35, Ea=(-0.54392,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 7 used for C_rad/H2/Cd;Cmethyl_Csrad Exact match found for rate rule [C_rad/H2/Cd;Cmethyl_Csrad] Euclidian distance = 0 Multiplied by reaction path degeneracy 6.0 family: Disproportionation""")
H298 (kcal/mol) = -58.17
S298 (cal/mol*K) = -7.13
G298 (kcal/mol) = -56.05
! Template reaction: Disproportionation ! From training reaction 7 used for C_rad/H2/Cd;Cmethyl_Csrad ! Exact match found for rate rule [C_rad/H2/Cd;Cmethyl_Csrad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 6.0 ! family: Disproportionation C2H5O(225)+C3H5(273)=C2H4O(223)+C3H6(209) 1.374000e+14 -0.350 -0.130
2350. C2H5O(189) + C3H5(272) ⇔ C2H4O(223) + C3H6(209) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.4+6.4+6.4
Arrhenius(A=(2.42e+12,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [Cd_rad;C/H2/Nd_Csrad] for rate rule [Cd_rad/NonDeC;C/H2/Nd_Csrad] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -86.35
S298 (cal/mol*K) = -12.03
G298 (kcal/mol) = -82.77
! Template reaction: Disproportionation ! Estimated using template [Cd_rad;C/H2/Nd_Csrad] for rate rule [Cd_rad/NonDeC;C/H2/Nd_Csrad] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation C2H5O(189)+C3H5(272)=C2H4O(223)+C3H6(209) 2.420000e+12 0.000 0.000
2351. C2H5O(225) + C3H5(272) ⇔ C2H4O(223) + C3H6(209) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+6.6+6.4+6.3
Arrhenius(A=(4.56e+14,'cm^3/(mol*s)','*|/',1.5), n=-0.7, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [Cd_rad;Cmethyl_Csrad] for rate rule [Cd_rad/NonDeC;Cmethyl_Csrad] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 3.0 family: Disproportionation""")
H298 (kcal/mol) = -78.97
S298 (cal/mol*K) = -10.69
G298 (kcal/mol) = -75.78
! Template reaction: Disproportionation ! Estimated using template [Cd_rad;Cmethyl_Csrad] for rate rule [Cd_rad/NonDeC;Cmethyl_Csrad] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 3.0 ! family: Disproportionation C2H5O(225)+C3H5(272)=C2H4O(223)+C3H6(209) 4.560000e+14 -0.700 0.000
2353. C2H5O(225) + C3H5(249) ⇔ C2H4O(223) + C3H6(209) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+6.6+6.4+6.3
Arrhenius(A=(4.56e+14,'cm^3/(mol*s)','*|/',1.5), n=-0.7, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 11 used for Cd_pri_rad;Cmethyl_Csrad Exact match found for rate rule [Cd_pri_rad;Cmethyl_Csrad] Euclidian distance = 0 Multiplied by reaction path degeneracy 3.0 family: Disproportionation""")
H298 (kcal/mol) = -81.17
S298 (cal/mol*K) = -10.27
G298 (kcal/mol) = -78.11
! Template reaction: Disproportionation ! From training reaction 11 used for Cd_pri_rad;Cmethyl_Csrad ! Exact match found for rate rule [Cd_pri_rad;Cmethyl_Csrad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 3.0 ! family: Disproportionation C2H5O(225)+C3H5(249)=C2H4O(223)+C3H6(209) 4.560000e+14 -0.700 0.000
2354. C2H3O(403) + C3H7(186) ⇔ C2H4O(223) + C3H6(209) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.4+6.4+6.4
Arrhenius(A=(2.42e+12,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [Cd_rad;C/H2/Nd_Csrad] for rate rule [Cd_rad/NonDeO;C/H2/Nd_Csrad] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -76.24
S298 (cal/mol*K) = -11.86
G298 (kcal/mol) = -72.70
! Template reaction: Disproportionation ! Estimated using template [Cd_rad;C/H2/Nd_Csrad] for rate rule [Cd_rad/NonDeO;C/H2/Nd_Csrad] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation C2H3O(403)+C3H7(186)=C2H4O(223)+C3H6(209) 2.420000e+12 0.000 0.000
2355. C2H3O(252) + C3H7(186) ⇔ C2H4O(223) + C3H6(209) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.4+6.4+6.4
Arrhenius(A=(2.42e+12,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 29 used for Cd_pri_rad;C/H2/Nd_Csrad Exact match found for rate rule [Cd_pri_rad;C/H2/Nd_Csrad] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -78.11
S298 (cal/mol*K) = -6.87
G298 (kcal/mol) = -76.07
! Template reaction: Disproportionation ! From training reaction 29 used for Cd_pri_rad;C/H2/Nd_Csrad ! Exact match found for rate rule [Cd_pri_rad;C/H2/Nd_Csrad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation C2H3O(252)+C3H7(186)=C2H4O(223)+C3H6(209) 2.420000e+12 0.000 0.000
2356. C2H3O(288) + C3H7(186) ⇔ C2H4O(223) + C3H6(209) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.7+7.7+7.7+7.7
Arrhenius(A=(4.82e+13,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [O_rad;C/H2/Nd_Csrad] for rate rule [O_rad/OneDe;C/H2/Nd_Csrad] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -52.50
S298 (cal/mol*K) = -6.27
G298 (kcal/mol) = -50.63
! Template reaction: Disproportionation ! Estimated using template [O_rad;C/H2/Nd_Csrad] for rate rule [O_rad/OneDe;C/H2/Nd_Csrad] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation C2H3O(288)+C3H7(186)=C2H4O(223)+C3H6(209) 4.820000e+13 0.000 0.000
2357. C2H3O(403) + C3H7(212) ⇔ C2H4O(223) + C3H6(209) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+6.9+6.7+6.6
Arrhenius(A=(9.12e+14,'cm^3/(mol*s)','*|/',1.5), n=-0.7, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [Cd_rad;Cmethyl_Csrad] for rate rule [Cd_rad/NonDeO;Cmethyl_Csrad] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 6.0 family: Disproportionation""")
H298 (kcal/mol) = -73.59
S298 (cal/mol*K) = -11.58
G298 (kcal/mol) = -70.13
! Template reaction: Disproportionation ! Estimated using template [Cd_rad;Cmethyl_Csrad] for rate rule [Cd_rad/NonDeO;Cmethyl_Csrad] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 6.0 ! family: Disproportionation C2H3O(403)+C3H7(212)=C2H4O(223)+C3H6(209) 9.120000e+14 -0.700 0.000
2358. C2H3O(252) + C3H7(212) ⇔ C2H4O(223) + C3H6(209) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+6.9+6.7+6.6
Arrhenius(A=(9.12e+14,'cm^3/(mol*s)','*|/',1.5), n=-0.7, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 11 used for Cd_pri_rad;Cmethyl_Csrad Exact match found for rate rule [Cd_pri_rad;Cmethyl_Csrad] Euclidian distance = 0 Multiplied by reaction path degeneracy 6.0 family: Disproportionation""")
H298 (kcal/mol) = -75.46
S298 (cal/mol*K) = -6.59
G298 (kcal/mol) = -73.50
! Template reaction: Disproportionation ! From training reaction 11 used for Cd_pri_rad;Cmethyl_Csrad ! Exact match found for rate rule [Cd_pri_rad;Cmethyl_Csrad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 6.0 ! family: Disproportionation C2H3O(252)+C3H7(212)=C2H4O(223)+C3H6(209) 9.120000e+14 -0.700 0.000
2359. C2H3O(288) + C3H7(212) ⇔ C2H4O(223) + C3H6(209) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.2+8.2+8.2+8.2
Arrhenius(A=(1.446e+14,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [O_rad;Cmethyl_Csrad] for rate rule [O_rad/OneDe;Cmethyl_Csrad] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 6.0 family: Disproportionation""")
H298 (kcal/mol) = -49.85
S298 (cal/mol*K) = -5.99
G298 (kcal/mol) = -48.07
! Template reaction: Disproportionation ! Estimated using template [O_rad;Cmethyl_Csrad] for rate rule [O_rad/OneDe;Cmethyl_Csrad] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 6.0 ! family: Disproportionation C2H3O(288)+C3H7(212)=C2H4O(223)+C3H6(209) 1.446000e+14 0.000 0.000
2360. S(1057) ⇔ C2H4O(223) + C3H6(209) Retroene
T/[K] 500100015002000
log10(k/[mole,m,s]) -8.1+2.0+4.8+5.9
Arrhenius(A=(1.71146e+34,'s^-1'), n=-6.74695, Ea=(230.448,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.34291747530997396, var=16.416542173868212, Tref=1000.0, N=7, correlation='Root_1R!H->C_2R!H->C_N-5R!H->O',), comment="""BM rule fitted to 2 training reactions at node Root_1R!H->C_2R!H->C_N-5R!H->O Total Standard Deviation in ln(k): 8.984253428860972 Exact match found for rate rule [Root_1R!H->C_2R!H->C_N-5R!H->O] Euclidian distance = 0 Multiplied by reaction path degeneracy 3.0 family: Retroene""")
H298 (kcal/mol) = 13.58
S298 (cal/mol*K) = 30.53
G298 (kcal/mol) = 4.48
! Template reaction: Retroene ! Flux pairs: S(1057), C2H4O(223); S(1057), C3H6(209); ! BM rule fitted to 2 training reactions at node Root_1R!H->C_2R!H->C_N-5R!H->O ! Total Standard Deviation in ln(k): 8.984253428860972 ! Exact match found for rate rule [Root_1R!H->C_2R!H->C_N-5R!H->O] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 3.0 ! family: Retroene S(1057)=C2H4O(223)+C3H6(209) 1.711464e+34 -6.747 55.078 DUPLICATE
2361. S(1062) ⇔ C2H4O(223) + C3H6(209) Retroene
T/[K] 500100015002000
log10(k/[mole,m,s]) -7.5+2.1+4.8+5.9
Arrhenius(A=(1.14098e+34,'s^-1'), n=-6.74695, Ea=(223.558,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.34291747530997396, var=16.416542173868212, Tref=1000.0, N=7, correlation='Root_1R!H->C_2R!H->C_N-5R!H->O',), comment="""BM rule fitted to 2 training reactions at node Root_1R!H->C_2R!H->C_N-5R!H->O Total Standard Deviation in ln(k): 8.984253428860972 Exact match found for rate rule [Root_1R!H->C_2R!H->C_N-5R!H->O] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Retroene""")
H298 (kcal/mol) = 10.50
S298 (cal/mol*K) = 29.27
G298 (kcal/mol) = 1.78
! Template reaction: Retroene ! Flux pairs: S(1062), C2H4O(223); S(1062), C3H6(209); ! BM rule fitted to 2 training reactions at node Root_1R!H->C_2R!H->C_N-5R!H->O ! Total Standard Deviation in ln(k): 8.984253428860972 ! Exact match found for rate rule [Root_1R!H->C_2R!H->C_N-5R!H->O] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Retroene S(1062)=C2H4O(223)+C3H6(209) 1.140976e+34 -6.747 53.432
2362. S(1063) ⇔ C2H4O(223) + C3H6(209) Retroene
T/[K] 500100015002000
log10(k/[mole,m,s]) -13.0-0.5+3.8+6.1
Arrhenius(A=(127.587,'s^-1'), n=2.97303, Ea=(221.127,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Fitted to 200 data points; dA = *|/ 1.52331, dn = +|- 0.0559292, dEa = +|- 0.286484 kJ/molMatched reaction 45 C5H10O <=> C2H4O-2 + C3H6-2 in Retroene/training This reaction matched rate rule [Root_1R!H->C_2R!H->C_5R!H->O_Ext-2C-R_7R!H->C] family: Retroene""")
H298 (kcal/mol) = 24.91
S298 (cal/mol*K) = 34.24
G298 (kcal/mol) = 14.71
! Template reaction: Retroene ! Flux pairs: S(1063), C3H6(209); S(1063), C2H4O(223); ! Fitted to 200 data points; dA = *|/ 1.52331, dn = +|- 0.0559292, dEa = +|- 0.286484 kJ/molMatched reaction 45 C5H10O <=> C2H4O-2 + C3H6-2 in ! Retroene/training ! This reaction matched rate rule [Root_1R!H->C_2R!H->C_5R!H->O_Ext-2C-R_7R!H->C] ! family: Retroene S(1063)=C2H4O(223)+C3H6(209) 1.275870e+02 2.973 52.851
2363. S(1064) ⇔ C2H4O(223) + C3H6(209) Retroene
T/[K] 500100015002000
log10(k/[mole,m,s]) -13.4-1.0+3.3+5.6
Arrhenius(A=(13.6131,'s^-1'), n=3.07798, Ea=(218.469,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Fitted to 200 data points; dA = *|/ 1.52121, dn = +|- 0.0557459, dEa = +|- 0.285545 kJ/molMatched reaction 47 C5H10O-3 <=> C2H4O-2 + C3H6-3 in Retroene/training This reaction matched rate rule [Root_1R!H->C_2R!H->C_5R!H->O_Ext-4R!H-R_7R!H->C] family: Retroene""")
H298 (kcal/mol) = 22.67
S298 (cal/mol*K) = 31.55
G298 (kcal/mol) = 13.27
! Template reaction: Retroene ! Flux pairs: S(1064), C3H6(209); S(1064), C2H4O(223); ! Fitted to 200 data points; dA = *|/ 1.52121, dn = +|- 0.0557459, dEa = +|- 0.285545 kJ/molMatched reaction 47 C5H10O-3 <=> C2H4O-2 + C3H6-3 in ! Retroene/training ! This reaction matched rate rule [Root_1R!H->C_2R!H->C_5R!H->O_Ext-4R!H-R_7R!H->C] ! family: Retroene S(1064)=C2H4O(223)+C3H6(209) 1.361310e+01 3.078 52.215
2364. C2H4O(223) + C2H4O(223) ⇔ S(1065) 1,3_Insertion_ROR
T/[K] 500100015002000
log10(k/[mole,m,s]) -21.1-7.9-3.2-0.8
Arrhenius(A=(227,'cm^3/(mol*s)'), n=2.74, Ea=(238.07,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [Cd/H/Nd_Cd/H2;H_OR] for rate rule [Cd/H/Nd_Cd/H2;H_OCdpri] Euclidian distance = 2.0 family: 1,3_Insertion_ROR""")
H298 (kcal/mol) = -3.87
S298 (cal/mol*K) = -32.15
G298 (kcal/mol) = 5.71
! Template reaction: 1,3_Insertion_ROR ! Flux pairs: C2H4O(223), S(1065); C2H4O(223), S(1065); ! Estimated using template [Cd/H/Nd_Cd/H2;H_OR] for rate rule [Cd/H/Nd_Cd/H2;H_OCdpri] ! Euclidian distance = 2.0 ! family: 1,3_Insertion_ROR C2H4O(223)+C2H4O(223)=S(1065) 2.270000e+02 2.740 56.900
2365. C2H4O(223) + C2H4O(223) ⇔ S(1066) 1,3_Insertion_ROR
T/[K] 500100015002000
log10(k/[mole,m,s]) -34.4-16.0-9.6-6.2
Arrhenius(A=(1.79e-11,'m^3/(mol*s)'), n=3.97, Ea=(329.281,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cd_Cd;R_OH] for rate rule [Cd/H/Nd_Cd/H2;Cd_pri_OH] Euclidian distance = 2.8284271247461903 family: 1,3_Insertion_ROR""")
H298 (kcal/mol) = -4.98
S298 (cal/mol*K) = -23.67
G298 (kcal/mol) = 2.07
! Template reaction: 1,3_Insertion_ROR ! Flux pairs: C2H4O(223), S(1066); C2H4O(223), S(1066); ! Estimated using template [Cd_Cd;R_OH] for rate rule [Cd/H/Nd_Cd/H2;Cd_pri_OH] ! Euclidian distance = 2.8284271247461903 ! family: 1,3_Insertion_ROR C2H4O(223)+C2H4O(223)=S(1066) 1.790000e-05 3.970 78.700
2366. C2H4O(223) + C2H4O(223) ⇔ S(1067) 1,3_Insertion_ROR
T/[K] 500100015002000
log10(k/[mole,m,s]) -17.2-6.0-2.0+0.1
Arrhenius(A=(4.02114e-05,'m^3/(mol*s)'), n=2.925, Ea=(197.904,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cd/H2_Cd/H/Nd;H_OR] for rate rule [Cd/H2_Cd/H/Nd;H_OCdpri] Euclidian distance = 2.0 family: 1,3_Insertion_ROR""")
H298 (kcal/mol) = -13.67
S298 (cal/mol*K) = -32.62
G298 (kcal/mol) = -3.95
! Template reaction: 1,3_Insertion_ROR ! Flux pairs: C2H4O(223), S(1067); C2H4O(223), S(1067); ! Estimated using template [Cd/H2_Cd/H/Nd;H_OR] for rate rule [Cd/H2_Cd/H/Nd;H_OCdpri] ! Euclidian distance = 2.0 ! family: 1,3_Insertion_ROR C2H4O(223)+C2H4O(223)=S(1067) 4.021144e+01 2.925 47.300
2367. C2H4O(223) + C2H4O(223) ⇔ S(1068) 1,3_Insertion_ROR
T/[K] 500100015002000
log10(k/[mole,m,s]) -34.4-16.0-9.6-6.2
Arrhenius(A=(1.79e-11,'m^3/(mol*s)'), n=3.97, Ea=(329.281,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cd_Cd;R_OH] for rate rule [Cd/H2_Cd/H/Nd;Cd_pri_OH] Euclidian distance = 2.8284271247461903 family: 1,3_Insertion_ROR""")
H298 (kcal/mol) = -11.54
S298 (cal/mol*K) = -25.22
G298 (kcal/mol) = -4.03
! Template reaction: 1,3_Insertion_ROR ! Flux pairs: C2H4O(223), S(1068); C2H4O(223), S(1068); ! Estimated using template [Cd_Cd;R_OH] for rate rule [Cd/H2_Cd/H/Nd;Cd_pri_OH] ! Euclidian distance = 2.8284271247461903 ! family: 1,3_Insertion_ROR C2H4O(223)+C2H4O(223)=S(1068) 1.790000e-05 3.970 78.700
2368. S(1069) ⇔ C2H4O(223) + C2H4O(223) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -54.68
S298 (cal/mol*K) = 21.23
G298 (kcal/mol) = -61.01
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(1069), C2H4O(223); S(1069), C2H4O(223); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(1069)=C2H4O(223)+C2H4O(223) 5.000000e+12 0.000 0.000
2369. S(1070) ⇔ C2H4O(223) + C2H4O(223) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -59.00
S298 (cal/mol*K) = 19.76
G298 (kcal/mol) = -64.89
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(1070), C2H4O(223); S(1070), C2H4O(223); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(1070)=C2H4O(223)+C2H4O(223) 5.000000e+12 0.000 0.000
2370. S(1071) ⇔ C2H4O(223) + C2H4O(223) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -63.31
S298 (cal/mol*K) = 21.05
G298 (kcal/mol) = -69.58
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(1071), C2H4O(223); S(1071), C2H4O(223); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(1071)=C2H4O(223)+C2H4O(223) 5.000000e+12 0.000 0.000
2371. C2H3O(403) + C2H5O(189) ⇔ C2H4O(223) + C2H4O(223) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.4+6.4+6.4
Arrhenius(A=(2.42e+12,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [Cd_rad;C/H2/Nd_Csrad] for rate rule [Cd_rad/NonDeO;C/H2/Nd_Csrad] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -86.67
S298 (cal/mol*K) = -16.61
G298 (kcal/mol) = -81.72
! Template reaction: Disproportionation ! Flux pairs: C2H3O(403), C2H4O(223); C2H5O(189), C2H4O(223); ! Estimated using template [Cd_rad;C/H2/Nd_Csrad] for rate rule [Cd_rad/NonDeO;C/H2/Nd_Csrad] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation C2H3O(403)+C2H5O(189)=C2H4O(223)+C2H4O(223) 2.420000e+12 0.000 0.000
2372. C2H3O(403) + C2H5O(225) ⇔ C2H4O(223) + C2H4O(223) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+6.6+6.4+6.3
Arrhenius(A=(4.56e+14,'cm^3/(mol*s)','*|/',1.5), n=-0.7, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [Cd_rad;Cmethyl_Csrad] for rate rule [Cd_rad/NonDeO;Cmethyl_Csrad] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 3.0 family: Disproportionation""")
H298 (kcal/mol) = -79.29
S298 (cal/mol*K) = -15.26
G298 (kcal/mol) = -74.74
! Template reaction: Disproportionation ! Estimated using template [Cd_rad;Cmethyl_Csrad] for rate rule [Cd_rad/NonDeO;Cmethyl_Csrad] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 3.0 ! family: Disproportionation C2H3O(403)+C2H5O(225)=C2H4O(223)+C2H4O(223) 4.560000e+14 -0.700 0.000
2373. C2H3O(252) + C2H5O(189) ⇔ C2H4O(223) + C2H4O(223) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.4+6.4+6.4
Arrhenius(A=(2.42e+12,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 29 used for Cd_pri_rad;C/H2/Nd_Csrad Exact match found for rate rule [Cd_pri_rad;C/H2/Nd_Csrad] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -88.55
S298 (cal/mol*K) = -11.61
G298 (kcal/mol) = -85.09
! Template reaction: Disproportionation ! From training reaction 29 used for Cd_pri_rad;C/H2/Nd_Csrad ! Exact match found for rate rule [Cd_pri_rad;C/H2/Nd_Csrad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation C2H3O(252)+C2H5O(189)=C2H4O(223)+C2H4O(223) 2.420000e+12 0.000 0.000
2374. C2H3O(252) + C2H5O(225) ⇔ C2H4O(223) + C2H4O(223) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+6.6+6.4+6.3
Arrhenius(A=(4.56e+14,'cm^3/(mol*s)','*|/',1.5), n=-0.7, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 11 used for Cd_pri_rad;Cmethyl_Csrad Exact match found for rate rule [Cd_pri_rad;Cmethyl_Csrad] Euclidian distance = 0 Multiplied by reaction path degeneracy 3.0 family: Disproportionation""")
H298 (kcal/mol) = -81.17
S298 (cal/mol*K) = -10.27
G298 (kcal/mol) = -78.11
! Template reaction: Disproportionation ! From training reaction 11 used for Cd_pri_rad;Cmethyl_Csrad ! Exact match found for rate rule [Cd_pri_rad;Cmethyl_Csrad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 3.0 ! family: Disproportionation C2H3O(252)+C2H5O(225)=C2H4O(223)+C2H4O(223) 4.560000e+14 -0.700 0.000
2375. C2H3O(288) + C2H5O(189) ⇔ C2H4O(223) + C2H4O(223) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.7+7.7+7.7+7.7
Arrhenius(A=(4.82e+13,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [O_rad;C/H2/Nd_Csrad] for rate rule [O_rad/OneDe;C/H2/Nd_Csrad] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -62.94
S298 (cal/mol*K) = -11.01
G298 (kcal/mol) = -59.66
! Template reaction: Disproportionation ! Estimated using template [O_rad;C/H2/Nd_Csrad] for rate rule [O_rad/OneDe;C/H2/Nd_Csrad] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation C2H3O(288)+C2H5O(189)=C2H4O(223)+C2H4O(223) 4.820000e+13 0.000 0.000
2376. C2H3O(288) + C2H5O(225) ⇔ C2H4O(223) + C2H4O(223) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.9+7.9+7.9+7.9
Arrhenius(A=(7.23e+13,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [O_rad;Cmethyl_Csrad] for rate rule [O_rad/OneDe;Cmethyl_Csrad] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 3.0 family: Disproportionation""")
H298 (kcal/mol) = -55.56
S298 (cal/mol*K) = -9.67
G298 (kcal/mol) = -52.68
! Template reaction: Disproportionation ! Estimated using template [O_rad;Cmethyl_Csrad] for rate rule [O_rad/OneDe;Cmethyl_Csrad] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 3.0 ! family: Disproportionation C2H3O(288)+C2H5O(225)=C2H4O(223)+C2H4O(223) 7.230000e+13 0.000 0.000
2377. S(1072) ⇔ C2H4O(223) + C2H4O(223) Retroene
T/[K] 500100015002000
log10(k/[mole,m,s]) -12.6+0.0+4.2+6.3
Arrhenius(A=(1.13509e+12,'s^-1'), n=0.169307, Ea=(240.476,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Fitted to 200 data points; dA = *|/ 1.14422, dn = +|- 0.0179031, dEa = +|- 0.0917044 kJ/molMatched reaction 57 C4H8O2-4 <=> C2H4O-2 + C2H4O-2 in Retroene/training This reaction matched rate rule [Root_1R!H->C_2R!H->C_5R!H->O_Ext-2C-R_N-7R!H->C] family: Retroene""")
H298 (kcal/mol) = 16.98
S298 (cal/mol*K) = 26.91
G298 (kcal/mol) = 8.96
! Template reaction: Retroene ! Flux pairs: S(1072), C2H4O(223); S(1072), C2H4O(223); ! Fitted to 200 data points; dA = *|/ 1.14422, dn = +|- 0.0179031, dEa = +|- 0.0917044 kJ/molMatched reaction 57 C4H8O2-4 <=> C2H4O-2 + C2H4O-2 in ! Retroene/training ! This reaction matched rate rule [Root_1R!H->C_2R!H->C_5R!H->O_Ext-2C-R_N-7R!H->C] ! family: Retroene S(1072)=C2H4O(223)+C2H4O(223) 1.135090e+12 0.169 57.475
2378. S(1073) ⇔ C2H4O(223) + C2H4O(223) Retroene
T/[K] 500100015002000
log10(k/[mole,m,s]) -11.1+0.3+4.3+6.3
Arrhenius(A=(1.35187e+06,'s^-1'), n=1.70582, Ea=(209.129,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, correlation='Root_1R!H->C_2R!H->C_5R!H->O_Ext-4R!H-R_N-7R!H->C',), comment="""BM rule fitted to 2 training reactions at node Root_1R!H->C_2R!H->C_5R!H->O_Ext-4R!H-R_N-7R!H->C Total Standard Deviation in ln(k): 11.540182761524994 Exact match found for rate rule [Root_1R!H->C_2R!H->C_5R!H->O_Ext-4R!H-R_N-7R!H->C] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Retroene""")
H298 (kcal/mol) = 13.91
S298 (cal/mol*K) = 25.66
G298 (kcal/mol) = 6.26
! Template reaction: Retroene ! Flux pairs: S(1073), C2H4O(223); S(1073), C2H4O(223); ! BM rule fitted to 2 training reactions at node Root_1R!H->C_2R!H->C_5R!H->O_Ext-4R!H-R_N-7R!H->C ! Total Standard Deviation in ln(k): 11.540182761524994 ! Exact match found for rate rule [Root_1R!H->C_2R!H->C_5R!H->O_Ext-4R!H-R_N-7R!H->C] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Retroene S(1073)=C2H4O(223)+C2H4O(223) 1.351868e+06 1.706 49.983
2379. CO(33) + methane(1) ⇔ C2H4O(64) 1,2_Insertion_CO
T/[K] 500100015002000
log10(k/[mole,m,s]) -31.4-11.6-4.8-1.2
Arrhenius(A=(65600,'cm^3/(mol*s)'), n=2.86, Ea=(363.59,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Matched reaction 3 CH4 + CO <=> C2H4O in 1,2_Insertion_CO/training This reaction matched rate rule [CO;C_methane] family: 1,2_Insertion_CO""")
H298 (kcal/mol) = -96.04
S298 (cal/mol*K) = -20.42
G298 (kcal/mol) = -89.95
! Template reaction: 1,2_Insertion_CO ! Flux pairs: CO(33), C2H4O(64); methane(1), C2H4O(64); ! Matched reaction 3 CH4 + CO <=> C2H4O in 1,2_Insertion_CO/training ! This reaction matched rate rule [CO;C_methane] ! family: 1,2_Insertion_CO CO(33)+methane(1)=C2H4O(64) 6.560000e+04 2.860 86.900
2380. C2H4O(193) ⇔ C2H4O(64) Intra_Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.5+11.9+12.3+12.6
Arrhenius(A=(3.898e+11,'s^-1'), n=0.486, Ea=(22.8614,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [R2radExo;Y_rad;XH_Rrad] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Intra_Disproportionation""")
H298 (kcal/mol) = -86.29
S298 (cal/mol*K) = -7.38
G298 (kcal/mol) = -84.09
! Template reaction: Intra_Disproportionation ! Flux pairs: C2H4O(193), C2H4O(64); ! Estimated using an average for rate rule [R2radExo;Y_rad;XH_Rrad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Intra_Disproportionation C2H4O(193)=C2H4O(64) 3.898000e+11 0.486 5.464
2381. H(6) + C2H3O(288) ⇔ C2H4O(64) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.1+8.1+8.1+8.1
Arrhenius(A=(7.82867e+07,'m^3/(mol*s)'), n=0.0631113, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0175378549852, var=0.221368827459, Tref=1000.0, N=8, correlation='Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_N-2CNO->O_3R!H->C_Sp-3C-2CN',), comment="""BM rule fitted to 2 training reactions at node Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_N-2CNO->O_3R!H->C_Sp-3C-2CN Total Standard Deviation in ln(k): 0.987289785558 Exact match found for rate rule [Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_N-2CNO->O_3R!H->C_Sp-3C-2CN] Euclidian distance = 0 family: R_Recombination""")
H298 (kcal/mol) = -88.67
S298 (cal/mol*K) = -24.46
G298 (kcal/mol) = -81.38
! Template reaction: R_Recombination ! Flux pairs: C2H3O(288), C2H4O(64); H(6), C2H4O(64); ! BM rule fitted to 2 training reactions at node Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_N-2CNO->O_3R!H->C_Sp-3C-2CN ! Total Standard Deviation in ln(k): 0.987289785558 ! Exact match found for rate rule [Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_N-2CNO->O_3R!H->C_Sp-3C-2CN] ! Euclidian distance = 0 ! family: R_Recombination H(6)+C2H3O(288)=C2H4O(64) 7.828670e+13 0.063 0.000
2383. CH3(5) + C2H5O(225) ⇔ methane(1) + C2H4O(64) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.6+6.5+6.4+6.4
Arrhenius(A=(1.69258e+07,'m^3/(mol*s)'), n=-0.25, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cs_rad;O_Csrad] for rate rule [C_methyl;O_Csrad] Euclidian distance = 1.0 family: Disproportionation""")
H298 (kcal/mol) = -77.86
S298 (cal/mol*K) = -7.03
G298 (kcal/mol) = -75.76
! Template reaction: Disproportionation ! Flux pairs: CH3(5), methane(1); C2H5O(225), C2H4O(64); ! Estimated using template [Cs_rad;O_Csrad] for rate rule [C_methyl;O_Csrad] ! Euclidian distance = 1.0 ! family: Disproportionation CH3(5)+C2H5O(225)=methane(1)+C2H4O(64) 1.692576e+13 -0.250 0.000
2384. CH3(5) + C2H5O(42) ⇔ methane(1) + C2H4O(64) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.0+6.0+6.1+6.1
Arrhenius(A=(432606,'m^3/(mol*s)'), n=0.133333, Ea=(0.229888,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cs_rad;C/H2/Nd_Rrad] for rate rule [C_methyl;C/H2/Nd_Orad] Euclidian distance = 1.4142135623730951 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -88.32
S298 (cal/mol*K) = -7.02
G298 (kcal/mol) = -86.23
! Template reaction: Disproportionation ! Estimated using template [Cs_rad;C/H2/Nd_Rrad] for rate rule [C_methyl;C/H2/Nd_Orad] ! Euclidian distance = 1.4142135623730951 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation CH3(5)+C2H5O(42)=methane(1)+C2H4O(64) 4.326064e+11 0.133 0.055
2385. HO2(7) + C2H3O(288) ⇔ oxygen(2) + C2H4O(64) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.2+3.6+4.6+5.3
Arrhenius(A=(1.73e-16,'m^3/(mol*s)'), n=6.3, Ea=(-8.95376,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [X_H;C_rad/H2/CO] for rate rule [Orad_O_H;C_rad/H2/CO] Euclidian distance = 2.0 family: H_Abstraction""")
H298 (kcal/mol) = -36.99
S298 (cal/mol*K) = -2.76
G298 (kcal/mol) = -36.17
! Template reaction: H_Abstraction ! Flux pairs: HO2(7), oxygen(2); C2H3O(288), C2H4O(64); ! Estimated using template [X_H;C_rad/H2/CO] for rate rule [Orad_O_H;C_rad/H2/CO] ! Euclidian distance = 2.0 ! family: H_Abstraction HO2(7)+C2H3O(288)=oxygen(2)+C2H4O(64) 1.730000e-10 6.300 -2.140
2387. oxygen(2) + C2H4O(64) ⇔ S(1074) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -31.7-11.6-4.8-1.4
Arrhenius(A=(8e+09,'cm^3/(mol*s)'), n=1.39, Ea=(376.896,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Estimated using template [Od_CO-CsH;YJ] for rate rule [Od_CO-CsH;O2b] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond Ea raised from 374.0 to 376.9 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 89.39
S298 (cal/mol*K) = -28.01
G298 (kcal/mol) = 97.74
! Template reaction: R_Addition_MultipleBond ! Flux pairs: oxygen(2), S(1074); C2H4O(64), S(1074); ! Estimated using template [Od_CO-CsH;YJ] for rate rule [Od_CO-CsH;O2b] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: R_Addition_MultipleBond ! Ea raised from 374.0 to 376.9 kJ/mol to match endothermicity of reaction. oxygen(2)+C2H4O(64)=S(1074) 8.000000e+09 1.390 90.080
2388. oxygen(2) + C2H4O(64) ⇔ C2H4O3(81) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -16.4-6.0-2.2-0.2
Arrhenius(A=(0.0849,'cm^3/(mol*s)'), n=3.486, Ea=(178.946,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1600,'K'), comment="""Estimated using template [CO-CsH_O;OJ] for rate rule [CO-CsH_O;O2b] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond Ea raised from 176.6 to 178.9 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 42.21
S298 (cal/mol*K) = -27.00
G298 (kcal/mol) = 50.26
! Template reaction: R_Addition_MultipleBond ! Flux pairs: oxygen(2), C2H4O3(81); C2H4O(64), C2H4O3(81); ! Estimated using template [CO-CsH_O;OJ] for rate rule [CO-CsH_O;O2b] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: R_Addition_MultipleBond ! Ea raised from 176.6 to 178.9 kJ/mol to match endothermicity of reaction. oxygen(2)+C2H4O(64)=C2H4O3(81) 8.490000e-02 3.486 42.769
2389. CH2(T)(8) + C2H5O(225) ⇔ CH3(5) + C2H4O(64) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.1+6.1+6.1+6.1
Arrhenius(A=(1.21e+12,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 55 used for CH2_triplet;O_Csrad Exact match found for rate rule [CH2_triplet;O_Csrad] Euclidian distance = 0 family: Disproportionation""")
H298 (kcal/mol) = -83.82
S298 (cal/mol*K) = -5.40
G298 (kcal/mol) = -82.21
! Template reaction: Disproportionation ! Flux pairs: CH2(T)(8), CH3(5); C2H5O(225), C2H4O(64); ! From training reaction 55 used for CH2_triplet;O_Csrad ! Exact match found for rate rule [CH2_triplet;O_Csrad] ! Euclidian distance = 0 ! family: Disproportionation CH2(T)(8)+C2H5O(225)=CH3(5)+C2H4O(64) 1.210000e+12 0.000 0.000
2390. CH2(T)(8) + C2H5O(42) ⇔ CH3(5) + C2H4O(64) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.6+6.6+6.6+6.6
Arrhenius(A=(3.62e+12,'cm^3/(mol*s)','*|/',5), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [CH2_triplet;C/H2/Nd_Rrad] for rate rule [CH2_triplet;C/H2/Nd_Orad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -94.28
S298 (cal/mol*K) = -5.39
G298 (kcal/mol) = -92.68
! Template reaction: Disproportionation ! Estimated using template [CH2_triplet;C/H2/Nd_Rrad] for rate rule [CH2_triplet;C/H2/Nd_Orad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation CH2(T)(8)+C2H5O(42)=CH3(5)+C2H4O(64) 3.620000e+12 0.000 0.000
2391. CH3(5) + C2H4O(64) ⇔ methane(1) + C2H3O(288) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.2+4.5+5.6+6.3
Arrhenius(A=(1.92584e-06,'m^3/(mol*s)'), n=3.80024, Ea=(22.0382,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C/H3/OneDe;C_methyl] for rate rule [C/H3/CO;C_methyl] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 3.0 family: H_Abstraction""")
H298 (kcal/mol) = -16.14
S298 (cal/mol*K) = -4.86
G298 (kcal/mol) = -14.69
! Template reaction: H_Abstraction ! Flux pairs: CH3(5), methane(1); C2H4O(64), C2H3O(288); ! Estimated using template [C/H3/OneDe;C_methyl] for rate rule [C/H3/CO;C_methyl] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 3.0 ! family: H_Abstraction CH3(5)+C2H4O(64)=methane(1)+C2H3O(288) 1.925841e+00 3.800 5.267
2394. CH3(5) + C2H4O(64) ⇔ S(1076) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.1+3.2+4.0+4.5
Arrhenius(A=(2.61258,'m^3/(mol*s)'), n=1.485, Ea=(32.0285,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [CO_O;CsJ-HHH] for rate rule [CO-CsH_O;CsJ-HHH] Euclidian distance = 2.0 family: R_Addition_MultipleBond""")
H298 (kcal/mol) = -6.15
S298 (cal/mol*K) = -37.00
G298 (kcal/mol) = 4.87
! Template reaction: R_Addition_MultipleBond ! Flux pairs: CH3(5), S(1076); C2H4O(64), S(1076); ! Estimated using template [CO_O;CsJ-HHH] for rate rule [CO-CsH_O;CsJ-HHH] ! Euclidian distance = 2.0 ! family: R_Addition_MultipleBond CH3(5)+C2H4O(64)=S(1076) 2.612585e+06 1.485 7.655
2395. oxygen(2) + C2H5O(225) ⇔ HO2(7) + C2H4O(64) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+7.1+7.1+7.1
Arrhenius(A=(1.14418e+13,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), comment="""From training reaction 53 used for O2b;O_Csrad Exact match found for rate rule [O2b;O_Csrad] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -24.72
S298 (cal/mol*K) = 0.58
G298 (kcal/mol) = -24.90
! Template reaction: Disproportionation ! Flux pairs: oxygen(2), HO2(7); C2H5O(225), C2H4O(64); ! From training reaction 53 used for O2b;O_Csrad ! Exact match found for rate rule [O2b;O_Csrad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation oxygen(2)+C2H5O(225)=HO2(7)+C2H4O(64) 1.144180e+13 0.000 0.000
2396. oxygen(2) + C2H5O(42) ⇔ HO2(7) + C2H4O(64) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.8+4.0+5.1+5.6
Arrhenius(A=(1.833e+13,'cm^3/(mol*s)','*|/',3), n=0, Ea=(62.1324,'kJ/mol'), T0=(1,'K'), Tmin=(500,'K'), Tmax=(900,'K'), comment="""Estimated using template [O2b;C/H2/Nd_Rrad] for rate rule [O2b;C/H2/Nd_Orad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 4.0 family: Disproportionation""")
H298 (kcal/mol) = -35.19
S298 (cal/mol*K) = 0.60
G298 (kcal/mol) = -35.37
! Template reaction: Disproportionation ! Estimated using template [O2b;C/H2/Nd_Rrad] for rate rule [O2b;C/H2/Nd_Orad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 4.0 ! family: Disproportionation oxygen(2)+C2H5O(42)=HO2(7)+C2H4O(64) 1.833000e+13 0.000 14.850
2397. S(985) ⇔ HO2(7) + C2H4O(64) HO2_Elimination_from_PeroxyRadical
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.7+5.9+8.1+9.2
Arrhenius(A=(6.813e+10,'s^-1','*|/',10), n=0.493, Ea=(123.219,'kJ/mol'), T0=(1,'K'), Tmin=(600,'K'), Tmax=(2000,'K'), comment="""Matched reaction 13 C2H5O3 <=> C2H4O + HO2 in HO2_Elimination_from_PeroxyRadical/training This reaction matched rate rule [R2OO_O_HNd] family: HO2_Elimination_from_PeroxyRadical""")
H298 (kcal/mol) = 11.97
S298 (cal/mol*K) = 33.63
G298 (kcal/mol) = 1.95
! Template reaction: HO2_Elimination_from_PeroxyRadical ! Flux pairs: S(985), HO2(7); S(985), C2H4O(64); ! Matched reaction 13 C2H5O3 <=> C2H4O + HO2 in HO2_Elimination_from_PeroxyRadical/training ! This reaction matched rate rule [R2OO_O_HNd] ! family: HO2_Elimination_from_PeroxyRadical S(985)=HO2(7)+C2H4O(64) 6.813000e+10 0.493 29.450
2398. HO2(7) + C2H4O(64) ⇔ OO(11) + C2H3O(288) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -3.1+2.0+3.7+4.5
Arrhenius(A=(1.1e+13,'cm^3/(mol*s)'), n=0, Ea=(23248,'cal/mol'), T0=(1,'K'), comment="""Matched reaction 240 CH3CHO_r1 + HO2_r3 <=> CH2CHO_p + H2O2_p13 in H_Abstraction/training This reaction matched rate rule [C/H3/CO;O_rad/NonDeO] family: H_Abstraction""")
H298 (kcal/mol) = 3.54
S298 (cal/mol*K) = -2.04
G298 (kcal/mol) = 4.15
! Template reaction: H_Abstraction ! Flux pairs: HO2(7), OO(11); C2H4O(64), C2H3O(288); ! Matched reaction 240 CH3CHO_r1 + HO2_r3 <=> CH2CHO_p + H2O2_p13 in H_Abstraction/training ! This reaction matched rate rule [C/H3/CO;O_rad/NonDeO] ! family: H_Abstraction HO2(7)+C2H4O(64)=OO(11)+C2H3O(288) 1.100000e+13 0.000 23.248
2400. HO2(7) + C2H4O(64) ⇔ S(1077) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -19.8-7.2-2.7-0.4
Arrhenius(A=(3.59907e-05,'m^3/(mol*s)'), n=2.99445, Ea=(224.46,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R_R;OJ-O2s] for rate rule [Od_CO-CsH;OJ-O2s] Euclidian distance = 4.0 family: R_Addition_MultipleBond Ea raised from 221.2 to 224.5 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 52.87
S298 (cal/mol*K) = -33.95
G298 (kcal/mol) = 62.99
! Template reaction: R_Addition_MultipleBond ! Flux pairs: HO2(7), S(1077); C2H4O(64), S(1077); ! Estimated using template [R_R;OJ-O2s] for rate rule [Od_CO-CsH;OJ-O2s] ! Euclidian distance = 4.0 ! family: R_Addition_MultipleBond ! Ea raised from 221.2 to 224.5 kJ/mol to match endothermicity of reaction. HO2(7)+C2H4O(64)=S(1077) 3.599070e+01 2.994 53.647
2401. HO2(7) + C2H4O(64) ⇔ S(1078) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -7.9-1.9+0.4+1.7
Arrhenius(A=(0.04245,'cm^3/(mol*s)'), n=3.486, Ea=(94.7258,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1600,'K'), comment="""Matched reaction 2766 HO2 + C2H4O <=> C2H5O3 in R_Addition_MultipleBond/training This reaction matched rate rule [CO-CsH_O;OJ-O2s] family: R_Addition_MultipleBond""")
H298 (kcal/mol) = 5.69
S298 (cal/mol*K) = -32.94
G298 (kcal/mol) = 15.50
! Template reaction: R_Addition_MultipleBond ! Flux pairs: HO2(7), S(1078); C2H4O(64), S(1078); ! Matched reaction 2766 HO2 + C2H4O <=> C2H5O3 in R_Addition_MultipleBond/training ! This reaction matched rate rule [CO-CsH_O;OJ-O2s] ! family: R_Addition_MultipleBond HO2(7)+C2H4O(64)=S(1078) 4.245000e-02 3.486 22.640
2402. H(6) + C2H4O(64) ⇔ H2(4) + C2H3O(288) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.5+5.6+6.5+7.1
Arrhenius(A=(2700,'cm^3/(mol*s)'), n=3.1, Ea=(5203,'cal/mol'), T0=(1,'K'), comment="""Matched reaction 235 CH3CHO_r1 + H <=> CH2CHO_p + H2_p in H_Abstraction/training This reaction matched rate rule [C/H3/CO;H_rad] family: H_Abstraction""")
H298 (kcal/mol) = -15.54
S298 (cal/mol*K) = 0.85
G298 (kcal/mol) = -15.79
! Template reaction: H_Abstraction ! Flux pairs: H(6), H2(4); C2H4O(64), C2H3O(288); ! Matched reaction 235 CH3CHO_r1 + H <=> CH2CHO_p + H2_p in H_Abstraction/training ! This reaction matched rate rule [C/H3/CO;H_rad] ! family: H_Abstraction H(6)+C2H4O(64)=H2(4)+C2H3O(288) 2.700000e+03 3.100 5.203
2403. H(6) + C2H4O(64) ⇔ H2(4) + C2H3O(404) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.5+6.6+7.1+7.5
Arrhenius(A=(130000,'cm^3/(mol*s)'), n=2.58, Ea=(1219,'cal/mol'), T0=(1,'K'), comment="""Matched reaction 234 C2H4O + H <=> CH3CO_p + H2_p in H_Abstraction/training This reaction matched rate rule [CO/H/Cs;H_rad] family: H_Abstraction""")
H298 (kcal/mol) = -15.21
S298 (cal/mol*K) = 4.93
G298 (kcal/mol) = -16.68
! Template reaction: H_Abstraction ! Flux pairs: H(6), H2(4); C2H4O(64), C2H3O(404); ! Matched reaction 234 C2H4O + H <=> CH3CO_p + H2_p in H_Abstraction/training ! This reaction matched rate rule [CO/H/Cs;H_rad] ! family: H_Abstraction H(6)+C2H4O(64)=H2(4)+C2H3O(404) 1.300000e+05 2.580 1.219
2404. H(6) + C2H4O(64) ⇔ C2H5O(225) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.6+5.9+6.8+7.3
Arrhenius(A=(4e+09,'cm^3/(mol*s)'), n=1.39, Ea=(35.8862,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Matched reaction 2818 H + C2H4O-5 <=> C2H5O-5 in R_Addition_MultipleBond/training This reaction matched rate rule [Od_CO-CsH;HJ] family: R_Addition_MultipleBond""")
H298 (kcal/mol) = -26.95
S298 (cal/mol*K) = -22.29
G298 (kcal/mol) = -20.31
! Template reaction: R_Addition_MultipleBond ! Flux pairs: H(6), C2H5O(225); C2H4O(64), C2H5O(225); ! Matched reaction 2818 H + C2H4O-5 <=> C2H5O-5 in R_Addition_MultipleBond/training ! This reaction matched rate rule [Od_CO-CsH;HJ] ! family: R_Addition_MultipleBond H(6)+C2H4O(64)=C2H5O(225) 4.000000e+09 1.390 8.577
2405. H(6) + C2H4O(64) ⇔ C2H5O(42) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.7+5.9+6.3+6.6
Arrhenius(A=(9.6e+09,'cm^3/(mol*s)'), n=0.935, Ea=(17.4473,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Matched reaction 2782 H + C2H4O <=> C2H5O-3 in R_Addition_MultipleBond/training This reaction matched rate rule [CO-CsH_O;HJ] family: R_Addition_MultipleBond""")
H298 (kcal/mol) = -16.49
S298 (cal/mol*K) = -22.30
G298 (kcal/mol) = -9.84
! Template reaction: R_Addition_MultipleBond ! Flux pairs: H(6), C2H5O(42); C2H4O(64), C2H5O(42); ! Matched reaction 2782 H + C2H4O <=> C2H5O-3 in R_Addition_MultipleBond/training ! This reaction matched rate rule [CO-CsH_O;HJ] ! family: R_Addition_MultipleBond H(6)+C2H4O(64)=C2H5O(42) 9.600000e+09 0.935 4.170
2406. O(T)(10) + C2H5O(225) ⇔ OH(D)(9) + C2H4O(64) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.0+8.0+8.0+8.0
Arrhenius(A=(9.04e+13,'cm^3/(mol*s)','+|-',3.01e+13), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), comment="""From training reaction 54 used for O_atom_triplet;O_Csrad Exact match found for rate rule [O_atom_triplet;O_Csrad] Euclidian distance = 0 family: Disproportionation""")
H298 (kcal/mol) = -75.86
S298 (cal/mol*K) = 0.34
G298 (kcal/mol) = -75.96
! Template reaction: Disproportionation ! Flux pairs: O(T)(10), OH(D)(9); C2H5O(225), C2H4O(64); ! From training reaction 54 used for O_atom_triplet;O_Csrad ! Exact match found for rate rule [O_atom_triplet;O_Csrad] ! Euclidian distance = 0 ! family: Disproportionation O(T)(10)+C2H5O(225)=OH(D)(9)+C2H4O(64) 9.040000e+13 0.000 0.000
2407. O(T)(10) + C2H5O(42) ⇔ OH(D)(9) + C2H4O(64) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.6+6.6+6.6+6.6
Arrhenius(A=(3.62e+06,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_1centerbirad;C/H2/Nd_Rrad] for rate rule [O_atom_triplet;C/H2/Nd_Orad] Euclidian distance = 1.4142135623730951 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -86.32
S298 (cal/mol*K) = 0.35
G298 (kcal/mol) = -86.43
! Template reaction: Disproportionation ! Estimated using template [Y_1centerbirad;C/H2/Nd_Rrad] for rate rule [O_atom_triplet;C/H2/Nd_Orad] ! Euclidian distance = 1.4142135623730951 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation O(T)(10)+C2H5O(42)=OH(D)(9)+C2H4O(64) 3.620000e+12 0.000 0.000
2408. OH(D)(9) + C2H4O(64) ⇔ H2O(35) + C2H3O(288) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.6+6.8+7.2+7.3
Arrhenius(A=(8.5e+13,'cm^3/(mol*s)'), n=0, Ea=(5313,'cal/mol'), T0=(1,'K'), comment="""Matched reaction 238 CH3CHO_r1 + OH <=> CH2CHO_p + H2O_p in H_Abstraction/training This reaction matched rate rule [C/H3/CO;O_pri_rad] family: H_Abstraction""")
H298 (kcal/mol) = -30.10
S298 (cal/mol*K) = -1.83
G298 (kcal/mol) = -29.55
! Template reaction: H_Abstraction ! Flux pairs: OH(D)(9), H2O(35); C2H4O(64), C2H3O(288); ! Matched reaction 238 CH3CHO_r1 + OH <=> CH2CHO_p + H2O_p in H_Abstraction/training ! This reaction matched rate rule [C/H3/CO;O_pri_rad] ! family: H_Abstraction OH(D)(9)+C2H4O(64)=H2O(35)+C2H3O(288) 8.500000e+13 0.000 5.313
2410. OH(D)(9) + C2H4O(64) ⇔ S(1079) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -8.6-0.2+2.7+4.2
Arrhenius(A=(4e+09,'cm^3/(mol*s)'), n=1.39, Ea=(153.028,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Estimated using template [Od_CO-CsH;YJ] for rate rule [Od_CO-CsH;OJ_pri] Euclidian distance = 2.0 family: R_Addition_MultipleBond Ea raised from 150.1 to 153.0 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 35.87
S298 (cal/mol*K) = -32.56
G298 (kcal/mol) = 45.57
! Template reaction: R_Addition_MultipleBond ! Flux pairs: OH(D)(9), S(1079); C2H4O(64), S(1079); ! Estimated using template [Od_CO-CsH;YJ] for rate rule [Od_CO-CsH;OJ_pri] ! Euclidian distance = 2.0 ! family: R_Addition_MultipleBond ! Ea raised from 150.1 to 153.0 kJ/mol to match endothermicity of reaction. OH(D)(9)+C2H4O(64)=S(1079) 4.000000e+09 1.390 36.575
2411. OH(D)(9) + C2H4O(64) ⇔ S(1080) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -7.9-1.9+0.4+1.7
Arrhenius(A=(0.04245,'cm^3/(mol*s)'), n=3.486, Ea=(94.7258,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1600,'K'), comment="""Estimated using template [CO-CsH_O;OJ] for rate rule [CO-CsH_O;OJ_pri] Euclidian distance = 1.0 family: R_Addition_MultipleBond""")
H298 (kcal/mol) = -20.53
S298 (cal/mol*K) = -28.58
G298 (kcal/mol) = -12.02
! Template reaction: R_Addition_MultipleBond ! Flux pairs: OH(D)(9), S(1080); C2H4O(64), S(1080); ! Estimated using template [CO-CsH_O;OJ] for rate rule [CO-CsH_O;OJ_pri] ! Euclidian distance = 1.0 ! family: R_Addition_MultipleBond OH(D)(9)+C2H4O(64)=S(1080) 4.245000e-02 3.486 22.640
2412. S(1081) ⇔ CH2O(25) + C2H4O(64) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -70.96
S298 (cal/mol*K) = 29.92
G298 (kcal/mol) = -79.88
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(1081), C2H4O(64); S(1081), CH2O(25); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(1081)=CH2O(25)+C2H4O(64) 5.000000e+12 0.000 0.000
2413. S(1082) ⇔ CH2O(25) + C2H4O(64) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -65.53
S298 (cal/mol*K) = 34.06
G298 (kcal/mol) = -75.69
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(1082), C2H4O(64); S(1082), CH2O(25); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(1082)=CH2O(25)+C2H4O(64) 5.000000e+12 0.000 0.000
2414. S(1083) ⇔ CH2O(25) + C2H4O(64) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -64.84
S298 (cal/mol*K) = 27.86
G298 (kcal/mol) = -73.15
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(1083), C2H4O(64); S(1083), CH2O(25); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(1083)=CH2O(25)+C2H4O(64) 5.000000e+12 0.000 0.000
2415. S(1084) ⇔ CH2O(25) + C2H4O(64) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -117.02
S298 (cal/mol*K) = 32.84
G298 (kcal/mol) = -126.80
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(1084), C2H4O(64); S(1084), CH2O(25); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(1084)=CH2O(25)+C2H4O(64) 5.000000e+12 0.000 0.000
2416. CH2O(25) + C2H4O(64) ⇔ S(1085) 2+2_cycloaddition_CO
T/[K] 500100015002000
log10(k/[mole,m,s]) -31.1-13.2-7.0-3.8
Arrhenius(A=(2.319e-07,'m^3/(mol*s)'), n=3.416, Ea=(322.616,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [CO;mb_CO] for rate rule [CO_2H;mb_CO_HNd] Euclidian distance = 1.4142135623730951 family: 2+2_cycloaddition_CO""")
H298 (kcal/mol) = 57.33
S298 (cal/mol*K) = -45.54
G298 (kcal/mol) = 70.90
! Template reaction: 2+2_cycloaddition_CO ! Flux pairs: C2H4O(64), S(1085); CH2O(25), S(1085); ! Estimated using template [CO;mb_CO] for rate rule [CO_2H;mb_CO_HNd] ! Euclidian distance = 1.4142135623730951 ! family: 2+2_cycloaddition_CO CH2O(25)+C2H4O(64)=S(1085) 2.319000e-01 3.416 77.107
2417. CH2O(25) + C2H4O(64) ⇔ S(1086) 2+2_cycloaddition_CO
T/[K] 500100015002000
log10(k/[mole,m,s]) -31.1-13.2-7.0-3.8
Arrhenius(A=(2.319e-07,'m^3/(mol*s)'), n=3.416, Ea=(322.616,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [CO;doublebond] for rate rule [CO_2H;mb_OC_HNd] Euclidian distance = 2.23606797749979 family: 2+2_cycloaddition_CO""")
H298 (kcal/mol) = 2.43
S298 (cal/mol*K) = -46.58
G298 (kcal/mol) = 16.31
! Template reaction: 2+2_cycloaddition_CO ! Flux pairs: C2H4O(64), S(1086); CH2O(25), S(1086); ! Estimated using template [CO;doublebond] for rate rule [CO_2H;mb_OC_HNd] ! Euclidian distance = 2.23606797749979 ! family: 2+2_cycloaddition_CO CH2O(25)+C2H4O(64)=S(1086) 2.319000e-01 3.416 77.107
2418. CHO(34) + C2H5O(225) ⇔ CH2O(25) + C2H4O(64) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.3+8.3+8.3+8.3
Arrhenius(A=(1.81e+14,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 64 used for CO_pri_rad;O_Csrad Exact match found for rate rule [CO_pri_rad;O_Csrad] Euclidian distance = 0 family: Disproportionation""")
H298 (kcal/mol) = -61.50
S298 (cal/mol*K) = -6.50
G298 (kcal/mol) = -59.56
! Template reaction: Disproportionation ! Flux pairs: CHO(34), C2H4O(64); C2H5O(225), CH2O(25); ! From training reaction 64 used for CO_pri_rad;O_Csrad ! Exact match found for rate rule [CO_pri_rad;O_Csrad] ! Euclidian distance = 0 ! family: Disproportionation CHO(34)+C2H5O(225)=CH2O(25)+C2H4O(64) 1.810000e+14 0.000 0.000
2419. CHO(34) + C2H5O(42) ⇔ CH2O(25) + C2H4O(64) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.5+6.6+6.6+6.6
Arrhenius(A=(857400,'m^3/(mol*s)'), n=0.199514, Ea=(-0.41901,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;C/H2/Nd_Rrad] for rate rule [CO_pri_rad;C/H2/Nd_Orad] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -71.96
S298 (cal/mol*K) = -6.49
G298 (kcal/mol) = -70.03
! Template reaction: Disproportionation ! Estimated using template [Y_rad;C/H2/Nd_Rrad] for rate rule [CO_pri_rad;C/H2/Nd_Orad] ! Euclidian distance = 2.23606797749979 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation CHO(34)+C2H5O(42)=CH2O(25)+C2H4O(64) 8.573997e+11 0.200 -0.100
2420. CH3O(36) + C2H3O(288) ⇔ CH2O(25) + C2H4O(64) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+6.8+6.8+6.8
Arrhenius(A=(5.94631e+06,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C_pri_rad;O_Csrad] for rate rule [C_rad/H2/CO;O_Csrad] Euclidian distance = 1.0 family: Disproportionation""")
H298 (kcal/mol) = -57.18
S298 (cal/mol*K) = -3.78
G298 (kcal/mol) = -56.06
! Template reaction: Disproportionation ! Estimated using template [C_pri_rad;O_Csrad] for rate rule [C_rad/H2/CO;O_Csrad] ! Euclidian distance = 1.0 ! family: Disproportionation CH3O(36)+C2H3O(288)=CH2O(25)+C2H4O(64) 5.946310e+12 0.000 0.000
2421. CH3O(36) + C2H3O(404) ⇔ CH2O(25) + C2H4O(64) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.3+8.3+8.3+8.3
Arrhenius(A=(1.81e+14,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [CO_rad;O_Csrad] for rate rule [CO_rad/NonDe;O_Csrad] Euclidian distance = 2.0 family: Disproportionation""")
H298 (kcal/mol) = -57.52
S298 (cal/mol*K) = -7.86
G298 (kcal/mol) = -55.17
! Template reaction: Disproportionation ! Estimated using template [CO_rad;O_Csrad] for rate rule [CO_rad/NonDe;O_Csrad] ! Euclidian distance = 2.0 ! family: Disproportionation CH3O(36)+C2H3O(404)=CH2O(25)+C2H4O(64) 1.810000e+14 0.000 0.000
2422. CH3O(17) + C2H3O(288) ⇔ CH2O(25) + C2H4O(64) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.9+6.8+6.8+6.8
Arrhenius(A=(3.45097e+07,'m^3/(mol*s)'), n=-0.233333, Ea=(-0.181307,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C_pri_rad;Cmethyl_Rrad] for rate rule [C_rad/H2/CO;Cmethyl_Orad] Euclidian distance = 1.4142135623730951 Multiplied by reaction path degeneracy 3.0 family: Disproportionation""")
H298 (kcal/mol) = -64.94
S298 (cal/mol*K) = -3.40
G298 (kcal/mol) = -63.93
! Template reaction: Disproportionation ! Estimated using template [C_pri_rad;Cmethyl_Rrad] for rate rule [C_rad/H2/CO;Cmethyl_Orad] ! Euclidian distance = 1.4142135623730951 ! Multiplied by reaction path degeneracy 3.0 ! family: Disproportionation CH3O(17)+C2H3O(288)=CH2O(25)+C2H4O(64) 3.450974e+13 -0.233 -0.043
2424. S(1087) ⇔ CH2O(25) + C2H4O(64) Retroene
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.8+8.5+9.7+10.1
Arrhenius(A=(9.89742e+17,'s^-1'), n=-1.73308, Ea=(81.5368,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.16692063000437535, var=8.814681701569807, Tref=1000.0, N=65, correlation='Root',), comment="""BM rule fitted to 2 training reactions at node Root Total Standard Deviation in ln(k): 6.371362717619001 Exact match found for rate rule [Root] Euclidian distance = 0 Multiplied by reaction path degeneracy 3.0 family: Retroene""")
H298 (kcal/mol) = -59.97
S298 (cal/mol*K) = 34.60
G298 (kcal/mol) = -70.28
! Template reaction: Retroene ! Flux pairs: S(1087), CH2O(25); S(1087), C2H4O(64); ! BM rule fitted to 2 training reactions at node Root ! Total Standard Deviation in ln(k): 6.371362717619001 ! Exact match found for rate rule [Root] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 3.0 ! family: Retroene S(1087)=CH2O(25)+C2H4O(64) 9.897420e+17 -1.733 19.488
2425. S(1088) ⇔ CH2O(25) + C2H4O(64) Retroene
T/[K] 500100015002000
log10(k/[mole,m,s]) -8.8+1.5+4.8+6.4
Arrhenius(A=(3.29914e+17,'s^-1'), n=-1.73308, Ea=(207.327,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.16692063000437535, var=8.814681701569807, Tref=1000.0, N=65, correlation='Root',), comment="""BM rule fitted to 2 training reactions at node Root Total Standard Deviation in ln(k): 6.371362717619001 Exact match found for rate rule [Root] Euclidian distance = 0 family: Retroene""")
H298 (kcal/mol) = 11.24
S298 (cal/mol*K) = 42.71
G298 (kcal/mol) = -1.48
! Template reaction: Retroene ! Flux pairs: S(1088), CH2O(25); S(1088), C2H4O(64); ! BM rule fitted to 2 training reactions at node Root ! Total Standard Deviation in ln(k): 6.371362717619001 ! Exact match found for rate rule [Root] ! Euclidian distance = 0 ! family: Retroene S(1088)=CH2O(25)+C2H4O(64) 3.299140e+17 -1.733 49.552
2426. OH(D)(9) + C2H5O(225) ⇔ H2O(35) + C2H4O(64) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.4+7.4+7.4+7.4
Arrhenius(A=(2.41e+13,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 65 used for O_pri_rad;O_Csrad Exact match found for rate rule [O_pri_rad;O_Csrad] Euclidian distance = 0 family: Disproportionation""")
H298 (kcal/mol) = -91.81
S298 (cal/mol*K) = -4.01
G298 (kcal/mol) = -90.62
! Template reaction: Disproportionation ! Flux pairs: OH(D)(9), H2O(35); C2H5O(225), C2H4O(64); ! From training reaction 65 used for O_pri_rad;O_Csrad ! Exact match found for rate rule [O_pri_rad;O_Csrad] ! Euclidian distance = 0 ! family: Disproportionation OH(D)(9)+C2H5O(225)=H2O(35)+C2H4O(64) 2.410000e+13 0.000 0.000
2427. OH(D)(9) + C2H5O(42) ⇔ H2O(35) + C2H4O(64) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.7+7.7+7.7+7.7
Arrhenius(A=(4.82e+13,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [O_pri_rad;C/H2/Nd_Rrad] for rate rule [O_pri_rad;C/H2/Nd_Orad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -102.28
S298 (cal/mol*K) = -3.99
G298 (kcal/mol) = -101.09
! Template reaction: Disproportionation ! Estimated using template [O_pri_rad;C/H2/Nd_Rrad] for rate rule [O_pri_rad;C/H2/Nd_Orad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation OH(D)(9)+C2H5O(42)=H2O(35)+C2H4O(64) 4.820000e+13 0.000 0.000
2428. C2H5(58) + C2H5O(225) ⇔ C2H4O(64) + CC(14) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.4+6.4+6.4
Arrhenius(A=(2.41e+12,'cm^3/(mol*s)','*|/',5), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 58 used for C_rad/H2/Cs;O_Csrad Exact match found for rate rule [C_rad/H2/Cs;O_Csrad] Euclidian distance = 0 family: Disproportionation""")
H298 (kcal/mol) = -74.15
S298 (cal/mol*K) = -9.93
G298 (kcal/mol) = -71.19
! Template reaction: Disproportionation ! Flux pairs: C2H5(58), CC(14); C2H5O(225), C2H4O(64); ! From training reaction 58 used for C_rad/H2/Cs;O_Csrad ! Exact match found for rate rule [C_rad/H2/Cs;O_Csrad] ! Euclidian distance = 0 ! family: Disproportionation C2H5(58)+C2H5O(225)=C2H4O(64)+CC(14) 2.410000e+12 0.000 0.000
2429. C2H5(58) + C2H5O(42) ⇔ C2H4O(64) + CC(14) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.5+6.5+6.5+6.5
Arrhenius(A=(2.9e+12,'cm^3/(mol*s)','*|/',1.4), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [C_rad/H2/Cs;C/H2/Nd_Rrad] for rate rule [C_rad/H2/Cs;C/H2/Nd_Orad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -84.61
S298 (cal/mol*K) = -9.91
G298 (kcal/mol) = -81.66
! Template reaction: Disproportionation ! Estimated using template [C_rad/H2/Cs;C/H2/Nd_Rrad] for rate rule [C_rad/H2/Cs;C/H2/Nd_Orad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation C2H5(58)+C2H5O(42)=C2H4O(64)+CC(14) 2.900000e+12 0.000 0.000
2430. CO(61) + C2H5O(225) ⇔ CHO(34) + C2H4O(64) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+7.0+7.0+7.0
Arrhenius(A=(1.04587e+07,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_1centerbirad;O_Csrad] for rate rule [CO_birad_triplet;O_Csrad] Euclidian distance = 1.0 family: Disproportionation""")
H298 (kcal/mol) = -122.23
S298 (cal/mol*K) = -6.93
G298 (kcal/mol) = -120.17
! Template reaction: Disproportionation ! Flux pairs: CO(61), C2H4O(64); C2H5O(225), CHO(34); ! Estimated using template [Y_1centerbirad;O_Csrad] for rate rule [CO_birad_triplet;O_Csrad] ! Euclidian distance = 1.0 ! family: Disproportionation CO(61)+C2H5O(225)=CHO(34)+C2H4O(64) 1.045868e+13 0.000 0.000
2431. CO(61) + C2H5O(42) ⇔ CHO(34) + C2H4O(64) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.6+6.6+6.6+6.6
Arrhenius(A=(3.62e+06,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_1centerbirad;C/H2/Nd_Rrad] for rate rule [CO_birad_triplet;C/H2/Nd_Orad] Euclidian distance = 1.4142135623730951 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -132.70
S298 (cal/mol*K) = -6.92
G298 (kcal/mol) = -130.63
! Template reaction: Disproportionation ! Estimated using template [Y_1centerbirad;C/H2/Nd_Rrad] for rate rule [CO_birad_triplet;C/H2/Nd_Orad] ! Euclidian distance = 1.4142135623730951 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation CO(61)+C2H5O(42)=CHO(34)+C2H4O(64) 3.620000e+12 0.000 0.000
2432. CH2O(62) + C2H3O(288) ⇔ CHO(34) + C2H4O(64) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.8+5.9+6.0+6.0
Arrhenius(A=(1.75157e+06,'m^3/(mol*s)'), n=-0.0466667, Ea=(3.30379,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C_pri_rad;XH_Rrad_birad] for rate rule [C_rad/H2/CO;XH_s_Rbirad] Euclidian distance = 2.23606797749979 family: Disproportionation""")
H298 (kcal/mol) = -78.00
S298 (cal/mol*K) = -1.69
G298 (kcal/mol) = -77.49
! Template reaction: Disproportionation ! Estimated using template [C_pri_rad;XH_Rrad_birad] for rate rule [C_rad/H2/CO;XH_s_Rbirad] ! Euclidian distance = 2.23606797749979 ! family: Disproportionation CH2O(62)+C2H3O(288)=CHO(34)+C2H4O(64) 1.751572e+12 -0.047 0.790
2433. CH2O(62) + C2H3O(404) ⇔ CHO(34) + C2H4O(64) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.3+8.3+8.3+8.3
Arrhenius(A=(1.81e+08,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [CO_rad;XH_Rrad_birad] for rate rule [CO_rad/NonDe;XH_s_Rbirad] Euclidian distance = 2.8284271247461903 family: Disproportionation""")
H298 (kcal/mol) = -78.33
S298 (cal/mol*K) = -5.77
G298 (kcal/mol) = -76.61
! Template reaction: Disproportionation ! Estimated using template [CO_rad;XH_Rrad_birad] for rate rule [CO_rad/NonDe;XH_s_Rbirad] ! Euclidian distance = 2.8284271247461903 ! family: Disproportionation CH2O(62)+C2H3O(404)=CHO(34)+C2H4O(64) 1.810000e+14 0.000 0.000
2434. CH2O(25) + C2H3O(288) ⇔ CHO(34) + C2H4O(64) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.3+3.3+4.5+5.3
Arrhenius(A=(1.29836e-05,'m^3/(mol*s)'), n=3.38, Ea=(37.8233,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [CO_pri;C_pri_rad] for rate rule [CO_pri;C_rad/H2/CO] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: H_Abstraction""")
H298 (kcal/mol) = -0.22
S298 (cal/mol*K) = 4.33
G298 (kcal/mol) = -1.51
! Template reaction: H_Abstraction ! Flux pairs: CH2O(25), CHO(34); C2H3O(288), C2H4O(64); ! Estimated using template [CO_pri;C_pri_rad] for rate rule [CO_pri;C_rad/H2/CO] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: H_Abstraction CH2O(25)+C2H3O(288)=CHO(34)+C2H4O(64) 1.298364e+01 3.380 9.040
2436. CHO(34) + C2H4O(64) ⇔ S(1089) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.6+5.9+6.8+7.3
Arrhenius(A=(4e+09,'cm^3/(mol*s)'), n=1.39, Ea=(35.8862,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Estimated using template [Od_CO-CsH;YJ] for rate rule [Od_CO-CsH;CO_pri_rad] Euclidian distance = 3.0 family: R_Addition_MultipleBond""")
H298 (kcal/mol) = -17.33
S298 (cal/mol*K) = -37.86
G298 (kcal/mol) = -6.05
! Template reaction: R_Addition_MultipleBond ! Flux pairs: CHO(34), S(1089); C2H4O(64), S(1089); ! Estimated using template [Od_CO-CsH;YJ] for rate rule [Od_CO-CsH;CO_pri_rad] ! Euclidian distance = 3.0 ! family: R_Addition_MultipleBond CHO(34)+C2H4O(64)=S(1089) 4.000000e+09 1.390 8.577
2437. CHO(34) + C2H4O(64) ⇔ S(1090) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -4.1+0.8+2.4+3.3
Arrhenius(A=(5.2e+11,'cm^3/(mol*s)'), n=0, Ea=(93.9308,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [CO_O;CO_pri_rad] for rate rule [CO-CsH_O;CO_pri_rad] Euclidian distance = 2.0 family: R_Addition_MultipleBond""")
H298 (kcal/mol) = 2.25
S298 (cal/mol*K) = -32.79
G298 (kcal/mol) = 12.02
! Template reaction: R_Addition_MultipleBond ! Flux pairs: CHO(34), S(1090); C2H4O(64), S(1090); ! Estimated using template [CO_O;CO_pri_rad] for rate rule [CO-CsH_O;CO_pri_rad] ! Euclidian distance = 2.0 ! family: R_Addition_MultipleBond CHO(34)+C2H4O(64)=S(1090) 5.200000e+11 0.000 22.450
2438. S(1091) ⇔ CHO3(63) + C2H4O(64) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -95.52
S298 (cal/mol*K) = 27.52
G298 (kcal/mol) = -103.72
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(1091), C2H4O(64); S(1091), CHO3(63); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(1091)=CHO3(63)+C2H4O(64) 5.000000e+12 0.000 0.000
2439. S(1092) ⇔ CHO3(63) + C2H4O(64) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -92.80
S298 (cal/mol*K) = 26.95
G298 (kcal/mol) = -100.83
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(1092), C2H4O(64); S(1092), CHO3(63); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(1092)=CHO3(63)+C2H4O(64) 5.000000e+12 0.000 0.000
2440. S(1093) ⇔ CHO3(63) + C2H4O(64) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -91.94
S298 (cal/mol*K) = 27.67
G298 (kcal/mol) = -100.18
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(1093), C2H4O(64); S(1093), CHO3(63); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(1093)=CHO3(63)+C2H4O(64) 5.000000e+12 0.000 0.000
2441. S(1094) ⇔ CHO3(63) + C2H4O(64) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -142.77
S298 (cal/mol*K) = 30.25
G298 (kcal/mol) = -151.79
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(1094), C2H4O(64); S(1094), CHO3(63); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(1094)=CHO3(63)+C2H4O(64) 5.000000e+12 0.000 0.000
2442. CHO3(63) + C2H4O(64) ⇔ S(1095) 2+2_cycloaddition_CO
T/[K] 500100015002000
log10(k/[mole,m,s]) -33.4-14.4-7.8-4.4
Arrhenius(A=(2.319e-07,'m^3/(mol*s)'), n=3.416, Ea=(344.546,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [CO;mb_CO] for rate rule [CO_HNd;mb_CO_HNd] Euclidian distance = 1.4142135623730951 family: 2+2_cycloaddition_CO Ea raised from 342.6 to 344.5 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 81.89
S298 (cal/mol*K) = -44.53
G298 (kcal/mol) = 95.15
! Template reaction: 2+2_cycloaddition_CO ! Flux pairs: C2H4O(64), S(1095); CHO3(63), S(1095); ! Estimated using template [CO;mb_CO] for rate rule [CO_HNd;mb_CO_HNd] ! Euclidian distance = 1.4142135623730951 ! family: 2+2_cycloaddition_CO ! Ea raised from 342.6 to 344.5 kJ/mol to match endothermicity of reaction. CHO3(63)+C2H4O(64)=S(1095) 2.319000e-01 3.416 82.348
2443. CHO3(63) + C2H4O(64) ⇔ S(1096) 2+2_cycloaddition_CO
T/[K] 500100015002000
log10(k/[mole,m,s]) -31.1-13.2-7.0-3.8
Arrhenius(A=(2.319e-07,'m^3/(mol*s)'), n=3.416, Ea=(322.616,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [CO;doublebond] for rate rule [CO_HNd;mb_OC_HNd] Euclidian distance = 2.23606797749979 family: 2+2_cycloaddition_CO""")
H298 (kcal/mol) = 29.70
S298 (cal/mol*K) = -40.84
G298 (kcal/mol) = 41.87
! Template reaction: 2+2_cycloaddition_CO ! Flux pairs: C2H4O(64), S(1096); CHO3(63), S(1096); ! Estimated using template [CO;doublebond] for rate rule [CO_HNd;mb_OC_HNd] ! Euclidian distance = 2.23606797749979 ! family: 2+2_cycloaddition_CO CHO3(63)+C2H4O(64)=S(1096) 2.319000e-01 3.416 77.107
2444. CO3t2(74) + C2H5O(225) ⇔ CHO3(63) + C2H4O(64) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.3+8.3+8.3+8.3
Arrhenius(A=(1.81e+14,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [CO_rad;O_Csrad] for rate rule [CO_rad/NonDe;O_Csrad] Euclidian distance = 2.0 family: Disproportionation""")
H298 (kcal/mol) = -97.77
S298 (cal/mol*K) = -5.39
G298 (kcal/mol) = -96.16
! Template reaction: Disproportionation ! Flux pairs: CO3t2(74), C2H4O(64); C2H5O(225), CHO3(63); ! Estimated using template [CO_rad;O_Csrad] for rate rule [CO_rad/NonDe;O_Csrad] ! Euclidian distance = 2.0 ! family: Disproportionation CO3t2(74)+C2H5O(225)=CHO3(63)+C2H4O(64) 1.810000e+14 0.000 0.000
2445. CO3t2(74) + C2H5O(42) ⇔ CHO3(63) + C2H4O(64) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.5+6.6+6.6+6.6
Arrhenius(A=(857400,'m^3/(mol*s)'), n=0.199514, Ea=(-0.41901,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;C/H2/Nd_Rrad] for rate rule [CO_rad/NonDe;C/H2/Nd_Orad] Euclidian distance = 3.1622776601683795 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -108.23
S298 (cal/mol*K) = -5.37
G298 (kcal/mol) = -106.63
! Template reaction: Disproportionation ! Estimated using template [Y_rad;C/H2/Nd_Rrad] for rate rule [CO_rad/NonDe;C/H2/Nd_Orad] ! Euclidian distance = 3.1622776601683795 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation CO3t2(74)+C2H5O(42)=CHO3(63)+C2H4O(64) 8.573997e+11 0.200 -0.100
2446. CH2O3(76) + C2H3O(288) ⇔ CHO3(63) + C2H4O(64) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+6.8+6.8+6.8
Arrhenius(A=(5.94631e+06,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C_pri_rad;O_Csrad] for rate rule [C_rad/H2/CO;O_Csrad] Euclidian distance = 1.0 family: Disproportionation""")
H298 (kcal/mol) = -84.77
S298 (cal/mol*K) = -4.66
G298 (kcal/mol) = -83.38
! Template reaction: Disproportionation ! Estimated using template [C_pri_rad;O_Csrad] for rate rule [C_rad/H2/CO;O_Csrad] ! Euclidian distance = 1.0 ! family: Disproportionation CH2O3(76)+C2H3O(288)=CHO3(63)+C2H4O(64) 5.946310e+12 0.000 0.000
2447. CH2O3(76) + C2H3O(404) ⇔ CHO3(63) + C2H4O(64) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.3+8.3+8.3+8.3
Arrhenius(A=(1.81e+14,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [CO_rad;O_Csrad] for rate rule [CO_rad/NonDe;O_Csrad] Euclidian distance = 2.0 family: Disproportionation""")
H298 (kcal/mol) = -85.10
S298 (cal/mol*K) = -8.74
G298 (kcal/mol) = -82.49
! Template reaction: Disproportionation ! Estimated using template [CO_rad;O_Csrad] for rate rule [CO_rad/NonDe;O_Csrad] ! Euclidian distance = 2.0 ! family: Disproportionation CH2O3(76)+C2H3O(404)=CHO3(63)+C2H4O(64) 1.810000e+14 0.000 0.000
2448. CH2O3(39) + C2H3O(288) ⇔ CHO3(63) + C2H4O(64) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.3+6.3+6.3+6.3
Arrhenius(A=(2.0089e+06,'m^3/(mol*s)'), n=0, Ea=(-0.181307,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C_pri_rad;C/H2/Nd_Rrad] for rate rule [C_rad/H2/CO;C/H2/Nd_Orad] Euclidian distance = 1.4142135623730951 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -93.37
S298 (cal/mol*K) = -1.24
G298 (kcal/mol) = -93.00
! Template reaction: Disproportionation ! Estimated using template [C_pri_rad;C/H2/Nd_Rrad] for rate rule [C_rad/H2/CO;C/H2/Nd_Orad] ! Euclidian distance = 1.4142135623730951 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation CH2O3(39)+C2H3O(288)=CHO3(63)+C2H4O(64) 2.008897e+12 0.000 -0.043
2449. CH2O3(39) + C2H3O(404) ⇔ CHO3(63) + C2H4O(64) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.5+6.6+6.6+6.6
Arrhenius(A=(857400,'m^3/(mol*s)'), n=0.199514, Ea=(-0.41901,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;C/H2/Nd_Rrad] for rate rule [CO_rad/NonDe;C/H2/Nd_Orad] Euclidian distance = 3.1622776601683795 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -93.70
S298 (cal/mol*K) = -5.32
G298 (kcal/mol) = -92.12
! Template reaction: Disproportionation ! Estimated using template [Y_rad;C/H2/Nd_Rrad] for rate rule [CO_rad/NonDe;C/H2/Nd_Orad] ! Euclidian distance = 3.1622776601683795 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation CH2O3(39)+C2H3O(404)=CHO3(63)+C2H4O(64) 8.573997e+11 0.200 -0.100
2450. CHO3(63) + C2H4O(64) ⇔ CH2O3(65) + C2H3O(288) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -3.1+2.0+3.7+4.5
Arrhenius(A=(1.1e+13,'cm^3/(mol*s)'), n=0, Ea=(97.2696,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C/H3/CO;O_rad/NonDeO] for rate rule [C/H3/CO;OOC] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 3.0 family: H_Abstraction""")
H298 (kcal/mol) = -9.66
S298 (cal/mol*K) = -3.18
G298 (kcal/mol) = -8.71
! Template reaction: H_Abstraction ! Flux pairs: CHO3(63), CH2O3(65); C2H4O(64), C2H3O(288); ! Estimated using template [C/H3/CO;O_rad/NonDeO] for rate rule [C/H3/CO;OOC] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 3.0 ! family: H_Abstraction CHO3(63)+C2H4O(64)=CH2O3(65)+C2H3O(288) 1.100000e+13 0.000 23.248
2451. CHO3(63) + C2H4O(64) ⇔ CH2O3(65) + C2H3O(404) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.1+3.7+4.9+5.5
Arrhenius(A=(1.7e+13,'cm^3/(mol*s)'), n=0, Ea=(68.1699,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [CO/H/Cs;O_rad/NonDeO] for rate rule [CO/H/Cs;OOC] Euclidian distance = 1.0 family: H_Abstraction""")
H298 (kcal/mol) = -9.33
S298 (cal/mol*K) = 0.90
G298 (kcal/mol) = -9.60
! Template reaction: H_Abstraction ! Flux pairs: CHO3(63), CH2O3(65); C2H4O(64), C2H3O(404); ! Estimated using template [CO/H/Cs;O_rad/NonDeO] for rate rule [CO/H/Cs;OOC] ! Euclidian distance = 1.0 ! family: H_Abstraction CHO3(63)+C2H4O(64)=CH2O3(65)+C2H3O(404) 1.700000e+13 0.000 16.293
2452. CHO3(63) + C2H4O(64) ⇔ S(1097) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -14.1-4.3-0.8+1.0
Arrhenius(A=(3.59907e-05,'m^3/(mol*s)'), n=2.99445, Ea=(169.318,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R_R;OJ-O2s] for rate rule [Od_CO-CsH;OJ-O2s] Euclidian distance = 4.0 family: R_Addition_MultipleBond Ea raised from 166.0 to 169.3 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 39.67
S298 (cal/mol*K) = -35.09
G298 (kcal/mol) = 50.13
! Template reaction: R_Addition_MultipleBond ! Flux pairs: CHO3(63), S(1097); C2H4O(64), S(1097); ! Estimated using template [R_R;OJ-O2s] for rate rule [Od_CO-CsH;OJ-O2s] ! Euclidian distance = 4.0 ! family: R_Addition_MultipleBond ! Ea raised from 166.0 to 169.3 kJ/mol to match endothermicity of reaction. CHO3(63)+C2H4O(64)=S(1097) 3.599070e+01 2.994 40.468
2453. CHO3(63) + C2H4O(64) ⇔ S(1098) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -7.9-1.9+0.4+1.7
Arrhenius(A=(0.04245,'cm^3/(mol*s)'), n=3.486, Ea=(94.7258,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1600,'K'), comment="""From training reaction 2766 used for CO-CsH_O;OJ-O2s Exact match found for rate rule [CO-CsH_O;OJ-O2s] Euclidian distance = 0 family: R_Addition_MultipleBond""")
H298 (kcal/mol) = -7.51
S298 (cal/mol*K) = -34.08
G298 (kcal/mol) = 2.64
! Template reaction: R_Addition_MultipleBond ! Flux pairs: CHO3(63), S(1098); C2H4O(64), S(1098); ! From training reaction 2766 used for CO-CsH_O;OJ-O2s ! Exact match found for rate rule [CO-CsH_O;OJ-O2s] ! Euclidian distance = 0 ! family: R_Addition_MultipleBond CHO3(63)+C2H4O(64)=S(1098) 4.245000e-02 3.486 22.640
2454. S(1099) ⇔ CHO3(63) + C2H4O(64) Retroene
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.8+9.9+10.5+10.8
Arrhenius(A=(6.59828e+17,'s^-1'), n=-1.73308, Ea=(51.3565,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.16692063000437535, var=8.814681701569807, Tref=1000.0, N=65, correlation='Root',), comment="""BM rule fitted to 2 training reactions at node Root Total Standard Deviation in ln(k): 6.371362717619001 Exact match found for rate rule [Root] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Retroene""")
H298 (kcal/mol) = -86.46
S298 (cal/mol*K) = 36.44
G298 (kcal/mol) = -97.31
! Template reaction: Retroene ! Flux pairs: S(1099), CHO3(63); S(1099), C2H4O(64); ! BM rule fitted to 2 training reactions at node Root ! Total Standard Deviation in ln(k): 6.371362717619001 ! Exact match found for rate rule [Root] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Retroene S(1099)=CHO3(63)+C2H4O(64) 6.598280e+17 -1.733 12.274
2455. S(1100) ⇔ CHO3(63) + C2H4O(64) Retroene
T/[K] 500100015002000
log10(k/[mole,m,s]) -3.0+4.4+6.7+7.8
Arrhenius(A=(3.29914e+17,'s^-1'), n=-1.73308, Ea=(151.172,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.16692063000437535, var=8.814681701569807, Tref=1000.0, N=65, correlation='Root',), comment="""BM rule fitted to 2 training reactions at node Root Total Standard Deviation in ln(k): 6.371362717619001 Exact match found for rate rule [Root] Euclidian distance = 0 family: Retroene""")
H298 (kcal/mol) = -16.02
S298 (cal/mol*K) = 35.59
G298 (kcal/mol) = -26.63
! Template reaction: Retroene ! Flux pairs: S(1100), CHO3(63); S(1100), C2H4O(64); ! BM rule fitted to 2 training reactions at node Root ! Total Standard Deviation in ln(k): 6.371362717619001 ! Exact match found for rate rule [Root] ! Euclidian distance = 0 ! family: Retroene S(1100)=CHO3(63)+C2H4O(64) 3.299140e+17 -1.733 36.131
2456. CO2(114) + C2H4O(64) ⇔ S(1024) 1,3_Insertion_CO2
T/[K] 500100015002000
log10(k/[mole,m,s]) -27.8-10.2-4.2-1.1
Arrhenius(A=(0.0654,'m^3/(mol*s)'), n=2.56, Ea=(320.494,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [CO2;C_pri] for rate rule [CO2_Od;C_pri/De] Euclidian distance = 1.4142135623730951 Multiplied by reaction path degeneracy 6.0 family: 1,3_Insertion_CO2""")
H298 (kcal/mol) = 24.52
S298 (cal/mol*K) = -31.17
G298 (kcal/mol) = 33.81
! Template reaction: 1,3_Insertion_CO2 ! Flux pairs: C2H4O(64), S(1024); CO2(114), S(1024); ! Estimated using template [CO2;C_pri] for rate rule [CO2_Od;C_pri/De] ! Euclidian distance = 1.4142135623730951 ! Multiplied by reaction path degeneracy 6.0 ! family: 1,3_Insertion_CO2 CO2(114)+C2H4O(64)=S(1024) 6.540000e+04 2.560 76.600
2457. CO2(114) + C2H4O(64) ⇔ S(1025) 1,3_Insertion_CO2
T/[K] 500100015002000
log10(k/[mole,m,s]) -27.8-10.2-4.2-1.1
Arrhenius(A=(65400,'cm^3/(mol*s)'), n=2.56, Ea=(320.494,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [CO2_Cdd;C_pri] for rate rule [CO2_Cdd;C_pri/De] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 6.0 family: 1,3_Insertion_CO2""")
H298 (kcal/mol) = 9.37
S298 (cal/mol*K) = -29.34
G298 (kcal/mol) = 18.11
! Template reaction: 1,3_Insertion_CO2 ! Flux pairs: C2H4O(64), S(1025); CO2(114), S(1025); ! Estimated using template [CO2_Cdd;C_pri] for rate rule [CO2_Cdd;C_pri/De] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 6.0 ! family: 1,3_Insertion_CO2 CO2(114)+C2H4O(64)=S(1025) 6.540000e+04 2.560 76.600
2458. S(1101) ⇔ CO2(114) + C2H4O(64) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -97.40
S298 (cal/mol*K) = 25.09
G298 (kcal/mol) = -104.88
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(1101), C2H4O(64); S(1101), CO2(114); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(1101)=CO2(114)+C2H4O(64) 5.000000e+12 0.000 0.000
2459. S(1102) ⇔ CO2(114) + C2H4O(64) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -88.88
S298 (cal/mol*K) = 29.49
G298 (kcal/mol) = -97.67
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(1102), C2H4O(64); S(1102), CO2(114); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(1102)=CO2(114)+C2H4O(64) 5.000000e+12 0.000 0.000
2460. S(1103) ⇔ CO2(114) + C2H4O(64) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -93.95
S298 (cal/mol*K) = 26.11
G298 (kcal/mol) = -101.73
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(1103), C2H4O(64); S(1103), CO2(114); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(1103)=CO2(114)+C2H4O(64) 5.000000e+12 0.000 0.000
2461. S(1104) ⇔ CO2(114) + C2H4O(64) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -127.83
S298 (cal/mol*K) = 29.81
G298 (kcal/mol) = -136.71
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(1104), C2H4O(64); S(1104), CO2(114); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(1104)=CO2(114)+C2H4O(64) 5.000000e+12 0.000 0.000
2462. CHO2(133) + C2H3O(288) ⇔ CO2(114) + C2H4O(64) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+6.8+6.8+6.8
Arrhenius(A=(5.94631e+06,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C_pri_rad;O_Rrad] for rate rule [C_rad/H2/CO;O_COrad] Euclidian distance = 1.4142135623730951 family: Disproportionation""")
H298 (kcal/mol) = -89.16
S298 (cal/mol*K) = -6.34
G298 (kcal/mol) = -87.27
! Template reaction: Disproportionation ! Flux pairs: C2H3O(288), C2H4O(64); CHO2(133), CO2(114); ! Estimated using template [C_pri_rad;O_Rrad] for rate rule [C_rad/H2/CO;O_COrad] ! Euclidian distance = 1.4142135623730951 ! family: Disproportionation CHO2(133)+C2H3O(288)=CO2(114)+C2H4O(64) 5.946310e+12 0.000 0.000
2464. CHO2(70) + C2H3O(288) ⇔ CO2(114) + C2H4O(64) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.6+5.9+5.9+6.0
Arrhenius(A=(1.65995e+06,'m^3/(mol*s)'), n=-0.0466667, Ea=(4.28442,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C_pri_rad;XH_s_Rrad] for rate rule [C_rad/H2/CO;COpri_Orad] Euclidian distance = 2.23606797749979 family: Disproportionation""")
H298 (kcal/mol) = -92.41
S298 (cal/mol*K) = -4.97
G298 (kcal/mol) = -90.93
! Template reaction: Disproportionation ! Estimated using template [C_pri_rad;XH_s_Rrad] for rate rule [C_rad/H2/CO;COpri_Orad] ! Euclidian distance = 2.23606797749979 ! family: Disproportionation CHO2(70)+C2H3O(288)=CO2(114)+C2H4O(64) 1.659953e+12 -0.047 1.024
2466. S(1105) ⇔ CO2(114) + C2H4O(64) Retroene
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.6+8.7+9.6+10.0
Arrhenius(A=(3.29914e+17,'s^-1'), n=-1.73308, Ea=(69.2524,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.16692063000437535, var=8.814681701569807, Tref=1000.0, N=65, correlation='Root',), comment="""BM rule fitted to 2 training reactions at node Root Total Standard Deviation in ln(k): 6.371362717619001 Exact match found for rate rule [Root] Euclidian distance = 0 family: Retroene""")
H298 (kcal/mol) = -69.89
S298 (cal/mol*K) = 31.36
G298 (kcal/mol) = -79.23
! Template reaction: Retroene ! Flux pairs: S(1105), CO2(114); S(1105), C2H4O(64); ! BM rule fitted to 2 training reactions at node Root ! Total Standard Deviation in ln(k): 6.371362717619001 ! Exact match found for rate rule [Root] ! Euclidian distance = 0 ! family: Retroene S(1105)=CO2(114)+C2H4O(64) 3.299140e+17 -1.733 16.552
2467. S(1106) ⇔ CO2(114) + C2H4O(64) Retroene
T/[K] 500100015002000
log10(k/[mole,m,s]) -3.9+4.0+6.4+7.6
Arrhenius(A=(3.29914e+17,'s^-1'), n=-1.73308, Ea=(160.171,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.16692063000437535, var=8.814681701569807, Tref=1000.0, N=65, correlation='Root',), comment="""BM rule fitted to 2 training reactions at node Root Total Standard Deviation in ln(k): 6.371362717619001 Exact match found for rate rule [Root] Euclidian distance = 0 family: Retroene""")
H298 (kcal/mol) = -11.30
S298 (cal/mol*K) = 35.68
G298 (kcal/mol) = -21.94
! Template reaction: Retroene ! Flux pairs: S(1106), CO2(114); S(1106), C2H4O(64); ! BM rule fitted to 2 training reactions at node Root ! Total Standard Deviation in ln(k): 6.371362717619001 ! Exact match found for rate rule [Root] ! Euclidian distance = 0 ! family: Retroene S(1106)=CO2(114)+C2H4O(64) 3.299140e+17 -1.733 38.282
2468. S(1107) ⇔ C2H4(166) + C2H4O(64) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -60.29
S298 (cal/mol*K) = 28.88
G298 (kcal/mol) = -68.89
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(1107), C2H4O(64); S(1107), C2H4(166); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(1107)=C2H4(166)+C2H4O(64) 5.000000e+12 0.000 0.000
2469. S(1108) ⇔ C2H4(166) + C2H4O(64) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -60.84
S298 (cal/mol*K) = 29.16
G298 (kcal/mol) = -69.53
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(1108), C2H4O(64); S(1108), C2H4(166); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(1108)=C2H4(166)+C2H4O(64) 5.000000e+12 0.000 0.000
2470. C2H4(166) + C2H4O(64) ⇔ C4H8O(830) 2+2_cycloaddition_Cd
T/[K] 500100015002000
log10(k/[mole,m,s]) -19.0-6.3-1.9+0.4
Arrhenius(A=(2.1121e+06,'cm^3/(mol*s)'), n=1.86, Ea=(232.9,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [db;doublebond] for rate rule [db_2H_2H;mb_CO_HNd] Euclidian distance = 2.8284271247461903 Multiplied by reaction path degeneracy 2.0 family: 2+2_cycloaddition_Cd""")
H298 (kcal/mol) = -0.59
S298 (cal/mol*K) = -43.45
G298 (kcal/mol) = 12.36
! Template reaction: 2+2_cycloaddition_Cd ! Flux pairs: C2H4O(64), C4H8O(830); C2H4(166), C4H8O(830); ! Estimated using template [db;doublebond] for rate rule [db_2H_2H;mb_CO_HNd] ! Euclidian distance = 2.8284271247461903 ! Multiplied by reaction path degeneracy 2.0 ! family: 2+2_cycloaddition_Cd C2H4(166)+C2H4O(64)=C4H8O(830) 2.112100e+06 1.860 55.664 DUPLICATE
2471. C2H4(166) + C2H4O(64) ⇔ C4H8O(830) 2+2_cycloaddition_Cd
T/[K] 500100015002000
log10(k/[mole,m,s]) -19.3-6.6-2.2+0.1
Arrhenius(A=(1.05605e+06,'cm^3/(mol*s)'), n=1.86, Ea=(232.9,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [db;doublebond] for rate rule [db_2H_2H;mb_OC_HNd] Euclidian distance = 2.8284271247461903 family: 2+2_cycloaddition_Cd""")
H298 (kcal/mol) = -0.59
S298 (cal/mol*K) = -43.45
G298 (kcal/mol) = 12.36
! Template reaction: 2+2_cycloaddition_Cd ! Flux pairs: C2H4O(64), C4H8O(830); C2H4(166), C4H8O(830); ! Estimated using template [db;doublebond] for rate rule [db_2H_2H;mb_OC_HNd] ! Euclidian distance = 2.8284271247461903 ! family: 2+2_cycloaddition_Cd C2H4(166)+C2H4O(64)=C4H8O(830) 1.056050e+06 1.860 55.664 DUPLICATE
2472. C2H3(183) + C2H5O(225) ⇔ C2H4(166) + C2H4O(64) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.5+7.5+7.5+7.5
Arrhenius(A=(3.01e+13,'cm^3/(mol*s)','*|/',2.5), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 63 used for Cd_pri_rad;O_Csrad Exact match found for rate rule [Cd_pri_rad;O_Csrad] Euclidian distance = 0 family: Disproportionation""")
H298 (kcal/mol) = -84.25
S298 (cal/mol*K) = -9.28
G298 (kcal/mol) = -81.48
! Template reaction: Disproportionation ! Flux pairs: C2H3(183), C2H4O(64); C2H5O(225), C2H4(166); ! From training reaction 63 used for Cd_pri_rad;O_Csrad ! Exact match found for rate rule [Cd_pri_rad;O_Csrad] ! Euclidian distance = 0 ! family: Disproportionation C2H3(183)+C2H5O(225)=C2H4(166)+C2H4O(64) 3.010000e+13 0.000 0.000
2473. C2H3(183) + C2H5O(42) ⇔ C2H4(166) + C2H4O(64) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.4+6.4+6.4
Arrhenius(A=(2.42e+12,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [Cd_pri_rad;C/H2/Nd_Rrad] for rate rule [Cd_pri_rad;C/H2/Nd_Orad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -94.71
S298 (cal/mol*K) = -9.27
G298 (kcal/mol) = -91.95
! Template reaction: Disproportionation ! Estimated using template [Cd_pri_rad;C/H2/Nd_Rrad] for rate rule [Cd_pri_rad;C/H2/Nd_Orad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation C2H3(183)+C2H5O(42)=C2H4(166)+C2H4O(64) 2.420000e+12 0.000 0.000
2474. C2H3O(288) + C2H5(58) ⇔ C2H4(166) + C2H4O(64) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.9+6.8+6.8+6.8
Arrhenius(A=(3.45097e+07,'m^3/(mol*s)'), n=-0.233333, Ea=(-0.181307,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C_pri_rad;Cmethyl_Csrad] for rate rule [C_rad/H2/CO;Cmethyl_Csrad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 3.0 family: Disproportionation""")
H298 (kcal/mol) = -52.64
S298 (cal/mol*K) = -4.44
G298 (kcal/mol) = -51.32
! Template reaction: Disproportionation ! Estimated using template [C_pri_rad;Cmethyl_Csrad] for rate rule [C_rad/H2/CO;Cmethyl_Csrad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 3.0 ! family: Disproportionation C2H3O(288)+C2H5(58)=C2H4(166)+C2H4O(64) 3.450974e+13 -0.233 -0.043
2476. S(1028) ⇔ C2H4(166) + C2H4O(64) Retroene
T/[K] 500100015002000
log10(k/[mole,m,s]) -8.0+2.0+5.4+7.2
Arrhenius(A=(1e+08,'1/s'), n=1.2, Ea=(44,'kcal/mol'), T0=(1,'K'), Tmin=(500,'K'), Tmax=(1500,'K'), comment="""Matched reaction 16 C4H8O-2 <=> C2H4O + C2H4 in Retroene/training This reaction matched rate rule [Root_N-1R!H->C_N-3R!H-inRing_N-5R!H->O] family: Retroene""")
H298 (kcal/mol) = 12.49
S298 (cal/mol*K) = 39.88
G298 (kcal/mol) = 0.61
! Template reaction: Retroene ! Flux pairs: S(1028), C2H4(166); S(1028), C2H4O(64); ! Matched reaction 16 C4H8O-2 <=> C2H4O + C2H4 in Retroene/training ! This reaction matched rate rule [Root_N-1R!H->C_N-3R!H-inRing_N-5R!H->O] ! family: Retroene S(1028)=C2H4(166)+C2H4O(64) 1.000000e+08 1.200 44.000
2477. S(1109) ⇔ C#C(234) + C2H4O(64) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -59.03
S298 (cal/mol*K) = 27.19
G298 (kcal/mol) = -67.13
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(1109), C2H4O(64); S(1109), C#C(234); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(1109)=C#C(234)+C2H4O(64) 5.000000e+12 0.000 0.000
2478. S(1110) ⇔ C#C(234) + C2H4O(64) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -51.86
S298 (cal/mol*K) = 33.06
G298 (kcal/mol) = -61.71
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(1110), C2H4O(64); S(1110), C#C(234); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(1110)=C#C(234)+C2H4O(64) 5.000000e+12 0.000 0.000
2479. C2H(246) + C2H5O(225) ⇔ C#C(234) + C2H4O(64) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+7.1+7.1+7.1
Arrhenius(A=(1.20333e+13,'cm^3/(mol*s)','*|/',5), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 0 used for Ct_rad/Ct;O_Csrad Exact match found for rate rule [Ct_rad/Ct;O_Csrad] Euclidian distance = 0 family: Disproportionation""")
H298 (kcal/mol) = -105.75
S298 (cal/mol*K) = -8.62
G298 (kcal/mol) = -103.18
! Template reaction: Disproportionation ! Flux pairs: C2H(246), C2H4O(64); C2H5O(225), C#C(234); ! From training reaction 0 used for Ct_rad/Ct;O_Csrad ! Exact match found for rate rule [Ct_rad/Ct;O_Csrad] ! Euclidian distance = 0 ! family: Disproportionation C2H(246)+C2H5O(225)=C#C(234)+C2H4O(64) 1.203333e+13 0.000 0.000
2480. C2H(246) + C2H5O(42) ⇔ C#C(234) + C2H4O(64) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+7.1+7.1+7.1
Arrhenius(A=(1.206e+13,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [Ct_rad/Ct;C/H2/Nd_Rrad] for rate rule [Ct_rad/Ct;C/H2/Nd_Orad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -116.21
S298 (cal/mol*K) = -8.61
G298 (kcal/mol) = -113.65
! Template reaction: Disproportionation ! Estimated using template [Ct_rad/Ct;C/H2/Nd_Rrad] for rate rule [Ct_rad/Ct;C/H2/Nd_Orad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation C2H(246)+C2H5O(42)=C#C(234)+C2H4O(64) 1.206000e+13 0.000 0.000
2481. C2H3(183) + C2H3O(288) ⇔ C#C(234) + C2H4O(64) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.5+6.8+7.0+7.2
Arrhenius(A=(8.20464,'m^3/(mol*s)'), n=1.87713, Ea=(-4.66621,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;Cds/H2_d_Rrad] for rate rule [C_rad/H2/CO;Cds/H2_d_Crad] Euclidian distance = 3.1622776601683795 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -54.32
S298 (cal/mol*K) = -5.63
G298 (kcal/mol) = -52.64
! Template reaction: Disproportionation ! Estimated using template [Y_rad;Cds/H2_d_Rrad] for rate rule [C_rad/H2/CO;Cds/H2_d_Crad] ! Euclidian distance = 3.1622776601683795 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation C2H3(183)+C2H3O(288)=C#C(234)+C2H4O(64) 8.204641e+06 1.877 -1.115
2483. S(1111) ⇔ C#C(234) + C2H4O(64) Retroene
T/[K] 500100015002000
log10(k/[mole,m,s]) -9.3+1.1+4.7+6.5
Arrhenius(A=(742124,'s^-1'), n=1.69565, Ea=(188.687,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, correlation='Root_N-1R!H->C_N-3R!H-inRing_N-5R!H->O',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R!H->C_N-3R!H-inRing_N-5R!H->O Total Standard Deviation in ln(k): 11.540182761524994 Exact match found for rate rule [Root_N-1R!H->C_N-3R!H-inRing_N-5R!H->O] Euclidian distance = 0 Multiplied by reaction path degeneracy 4.0 family: Retroene""")
H298 (kcal/mol) = 17.14
S298 (cal/mol*K) = 34.75
G298 (kcal/mol) = 6.79
! Template reaction: Retroene ! Flux pairs: S(1111), C#C(234); S(1111), C2H4O(64); ! BM rule fitted to 2 training reactions at node Root_N-1R!H->C_N-3R!H-inRing_N-5R!H->O ! Total Standard Deviation in ln(k): 11.540182761524994 ! Exact match found for rate rule [Root_N-1R!H->C_N-3R!H-inRing_N-5R!H->O] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 4.0 ! family: Retroene S(1111)=C#C(234)+C2H4O(64) 7.421240e+05 1.696 45.097
2484. S(1112) ⇔ C2H2O(282) + C2H4O(64) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -47.31
S298 (cal/mol*K) = 29.76
G298 (kcal/mol) = -56.18
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(1112), C2H4O(64); S(1112), C2H2O(282); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(1112)=C2H2O(282)+C2H4O(64) 5.000000e+12 0.000 0.000
2485. S(1113) ⇔ C2H2O(282) + C2H4O(64) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -42.22
S298 (cal/mol*K) = 27.69
G298 (kcal/mol) = -50.47
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(1113), C2H4O(64); S(1113), C2H2O(282); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(1113)=C2H2O(282)+C2H4O(64) 5.000000e+12 0.000 0.000
2486. S(1114) ⇔ C2H2O(282) + C2H4O(64) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -75.05
S298 (cal/mol*K) = 25.95
G298 (kcal/mol) = -82.78
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(1114), C2H4O(64); S(1114), C2H2O(282); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(1114)=C2H2O(282)+C2H4O(64) 5.000000e+12 0.000 0.000
2487. S(1115) ⇔ C2H2O(282) + C2H4O(64) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -138.97
S298 (cal/mol*K) = 22.24
G298 (kcal/mol) = -145.60
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(1115), C2H4O(64); S(1115), C2H2O(282); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(1115)=C2H2O(282)+C2H4O(64) 5.000000e+12 0.000 0.000
2488. S(1116) ⇔ C2H2O(282) + C2H4O(64) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -53.89
S298 (cal/mol*K) = 27.18
G298 (kcal/mol) = -61.99
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(1116), C2H4O(64); S(1116), C2H2O(282); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(1116)=C2H2O(282)+C2H4O(64) 5.000000e+12 0.000 0.000
2489. S(1117) ⇔ C2H2O(282) + C2H4O(64) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -55.10
S298 (cal/mol*K) = 28.85
G298 (kcal/mol) = -63.70
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(1117), C2H4O(64); S(1117), C2H2O(282); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(1117)=C2H2O(282)+C2H4O(64) 5.000000e+12 0.000 0.000
2490. C2H2O(282) + C2H4O(64) ⇔ S(1118) 2+2_cycloaddition_CO
T/[K] 500100015002000
log10(k/[mole,m,s]) -31.1-13.2-7.0-3.8
Arrhenius(A=(2.319e-07,'m^3/(mol*s)'), n=3.416, Ea=(322.616,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [CO;doublebond] for rate rule [CO_HNd;mb_CCO_2H] Euclidian distance = 2.23606797749979 family: 2+2_cycloaddition_CO""")
H298 (kcal/mol) = -24.76
S298 (cal/mol*K) = -41.92
G298 (kcal/mol) = -12.27
! Template reaction: 2+2_cycloaddition_CO ! Flux pairs: C2H2O(282), S(1118); C2H4O(64), S(1118); ! Estimated using template [CO;doublebond] for rate rule [CO_HNd;mb_CCO_2H] ! Euclidian distance = 2.23606797749979 ! family: 2+2_cycloaddition_CO C2H2O(282)+C2H4O(64)=S(1118) 2.319000e-01 3.416 77.107
2491. C2H2O(282) + C2H4O(64) ⇔ S(1119) 2+2_cycloaddition_CO
T/[K] 500100015002000
log10(k/[mole,m,s]) -31.1-13.2-7.0-3.8
Arrhenius(A=(2.319e-07,'m^3/(mol*s)'), n=3.416, Ea=(322.616,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [CO;doublebond] for rate rule [CO_HNd;mb_COC_2H] Euclidian distance = 2.23606797749979 family: 2+2_cycloaddition_CO""")
H298 (kcal/mol) = 1.19
S298 (cal/mol*K) = -40.60
G298 (kcal/mol) = 13.29
! Template reaction: 2+2_cycloaddition_CO ! Flux pairs: C2H2O(282), S(1119); C2H4O(64), S(1119); ! Estimated using template [CO;doublebond] for rate rule [CO_HNd;mb_COC_2H] ! Euclidian distance = 2.23606797749979 ! family: 2+2_cycloaddition_CO C2H2O(282)+C2H4O(64)=S(1119) 2.319000e-01 3.416 77.107
2492. C2HO(283) + C2H5O(225) ⇔ C2H2O(282) + C2H4O(64) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.5+7.5+7.5+7.5
Arrhenius(A=(3.01e+13,'cm^3/(mol*s)','*|/',2.5), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 63 used for Cd_pri_rad;O_Csrad Exact match found for rate rule [Cd_pri_rad;O_Csrad] Euclidian distance = 0 family: Disproportionation""")
H298 (kcal/mol) = -84.25
S298 (cal/mol*K) = -7.90
G298 (kcal/mol) = -81.89
! Template reaction: Disproportionation ! Flux pairs: C2HO(283), C2H4O(64); C2H5O(225), C2H2O(282); ! From training reaction 63 used for Cd_pri_rad;O_Csrad ! Exact match found for rate rule [Cd_pri_rad;O_Csrad] ! Euclidian distance = 0 ! family: Disproportionation C2HO(283)+C2H5O(225)=C2H2O(282)+C2H4O(64) 3.010000e+13 0.000 0.000
2493. C2HO(283) + C2H5O(42) ⇔ C2H2O(282) + C2H4O(64) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.4+6.4+6.4
Arrhenius(A=(2.42e+12,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [Cd_pri_rad;C/H2/Nd_Rrad] for rate rule [Cd_pri_rad;C/H2/Nd_Orad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -94.71
S298 (cal/mol*K) = -7.89
G298 (kcal/mol) = -92.36
! Template reaction: Disproportionation ! Estimated using template [Cd_pri_rad;C/H2/Nd_Rrad] for rate rule [Cd_pri_rad;C/H2/Nd_Orad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation C2HO(283)+C2H5O(42)=C2H2O(282)+C2H4O(64) 2.420000e+12 0.000 0.000
2494. C2H3O(288) + C2H3O(403) ⇔ C2H2O(282) + C2H4O(64) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+6.8+6.8+6.8
Arrhenius(A=(5.94631e+06,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C_pri_rad;O_Rrad] for rate rule [C_rad/H2/CO;O_Cdrad] Euclidian distance = 1.4142135623730951 family: Disproportionation""")
H298 (kcal/mol) = -68.46
S298 (cal/mol*K) = -6.55
G298 (kcal/mol) = -66.51
! Template reaction: Disproportionation ! Estimated using template [C_pri_rad;O_Rrad] for rate rule [C_rad/H2/CO;O_Cdrad] ! Euclidian distance = 1.4142135623730951 ! family: Disproportionation C2H3O(288)+C2H3O(403)=C2H2O(282)+C2H4O(64) 5.946310e+12 0.000 0.000
2495. C2H3O(403) + C2H3O(404) ⇔ C2H2O(282) + C2H4O(64) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.3+8.3+8.3+8.3
Arrhenius(A=(1.81e+08,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [CO_rad;O_Rrad] for rate rule [CO_rad/NonDe;O_Cdrad] Euclidian distance = 2.23606797749979 family: Disproportionation""")
H298 (kcal/mol) = -68.79
S298 (cal/mol*K) = -10.63
G298 (kcal/mol) = -65.62
! Template reaction: Disproportionation ! Estimated using template [CO_rad;O_Rrad] for rate rule [CO_rad/NonDe;O_Cdrad] ! Euclidian distance = 2.23606797749979 ! family: Disproportionation C2H3O(403)+C2H3O(404)=C2H2O(282)+C2H4O(64) 1.810000e+14 0.000 0.000
2496. C2H3O(288) + C2H3O(404) ⇔ C2H2O(282) + C2H4O(64) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.9+6.8+6.8+6.8
Arrhenius(A=(3.45097e+07,'m^3/(mol*s)'), n=-0.233333, Ea=(-0.181307,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C_pri_rad;Cmethyl_Rrad] for rate rule [C_rad/H2/CO;Cmethyl_COrad] Euclidian distance = 1.4142135623730951 Multiplied by reaction path degeneracy 3.0 family: Disproportionation""")
H298 (kcal/mol) = -45.05
S298 (cal/mol*K) = -5.03
G298 (kcal/mol) = -43.56
! Template reaction: Disproportionation ! Estimated using template [C_pri_rad;Cmethyl_Rrad] for rate rule [C_rad/H2/CO;Cmethyl_COrad] ! Euclidian distance = 1.4142135623730951 ! Multiplied by reaction path degeneracy 3.0 ! family: Disproportionation C2H3O(288)+C2H3O(404)=C2H2O(282)+C2H4O(64) 3.450974e+13 -0.233 -0.043 DUPLICATE
2498. C2H3O(288) + C2H3O(288) ⇔ C2H2O(282) + C2H4O(64) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.1+4.4+4.9+5.1
Arrhenius(A=(570141,'m^3/(mol*s)'), n=0, Ea=(25.104,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C_pri_rad;Cdpri_Rrad] for rate rule [C_rad/H2/CO;Cdpri_Orad] Euclidian distance = 1.4142135623730951 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -44.72
S298 (cal/mol*K) = -0.95
G298 (kcal/mol) = -44.44
! Template reaction: Disproportionation ! Estimated using template [C_pri_rad;Cdpri_Rrad] for rate rule [C_rad/H2/CO;Cdpri_Orad] ! Euclidian distance = 1.4142135623730951 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation C2H3O(288)+C2H3O(288)=C2H2O(282)+C2H4O(64) 5.701410e+11 0.000 6.000
2499. C2H3O(288) + C2H3O(404) ⇔ C2H2O(282) + C2H4O(64) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.3+8.3+8.3+8.3
Arrhenius(A=(1.81e+08,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [CO_rad;XH_s_Rrad] for rate rule [CO_rad/NonDe;Cdpri_Orad] Euclidian distance = 2.8284271247461903 family: Disproportionation""")
H298 (kcal/mol) = -45.05
S298 (cal/mol*K) = -5.03
G298 (kcal/mol) = -43.56
! Template reaction: Disproportionation ! Estimated using template [CO_rad;XH_s_Rrad] for rate rule [CO_rad/NonDe;Cdpri_Orad] ! Euclidian distance = 2.8284271247461903 ! family: Disproportionation C2H3O(288)+C2H3O(404)=C2H2O(282)+C2H4O(64) 1.810000e+14 0.000 0.000 DUPLICATE
2500. S(1120) ⇔ C2H2O(282) + C2H4O(64) Retroene
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.4+10.2+10.7+10.9
Arrhenius(A=(6.59828e+17,'s^-1'), n=-1.73308, Ea=(45.5106,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.16692063000437535, var=8.814681701569807, Tref=1000.0, N=65, correlation='Root',), comment="""BM rule fitted to 2 training reactions at node Root Total Standard Deviation in ln(k): 6.371362717619001 Exact match found for rate rule [Root] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Retroene""")
H298 (kcal/mol) = -92.62
S298 (cal/mol*K) = 32.88
G298 (kcal/mol) = -102.42
! Template reaction: Retroene ! Flux pairs: S(1120), C2H4O(64); S(1120), C2H2O(282); ! BM rule fitted to 2 training reactions at node Root ! Total Standard Deviation in ln(k): 6.371362717619001 ! Exact match found for rate rule [Root] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Retroene S(1120)=C2H2O(282)+C2H4O(64) 6.598280e+17 -1.733 10.877
2501. S(1047) ⇔ C2H2O(282) + C2H4O(64) Retroene
T/[K] 500100015002000
log10(k/[mole,m,s]) -3.3+4.2+6.6+7.8
Arrhenius(A=(3.29914e+17,'s^-1'), n=-1.73308, Ea=(154.762,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.16692063000437535, var=8.814681701569807, Tref=1000.0, N=65, correlation='Root',), comment="""BM rule fitted to 2 training reactions at node Root Total Standard Deviation in ln(k): 6.371362717619001 Exact match found for rate rule [Root] Euclidian distance = 0 family: Retroene""")
H298 (kcal/mol) = -14.12
S298 (cal/mol*K) = 37.44
G298 (kcal/mol) = -25.28
! Template reaction: Retroene ! Flux pairs: S(1047), C2H4O(64); S(1047), C2H2O(282); ! BM rule fitted to 2 training reactions at node Root ! Total Standard Deviation in ln(k): 6.371362717619001 ! Exact match found for rate rule [Root] ! Euclidian distance = 0 ! family: Retroene S(1047)=C2H2O(282)+C2H4O(64) 3.299140e+17 -1.733 36.989
2502. S(1121) ⇔ C2H2O(282) + C2H4O(64) Retroene
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.0+9.1+9.9+10.3
Arrhenius(A=(6.59828e+17,'s^-1'), n=-1.73308, Ea=(68.0082,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.16692063000437535, var=8.814681701569807, Tref=1000.0, N=65, correlation='Root',), comment="""BM rule fitted to 2 training reactions at node Root Total Standard Deviation in ln(k): 6.371362717619001 Exact match found for rate rule [Root] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Retroene""")
H298 (kcal/mol) = -70.95
S298 (cal/mol*K) = 31.20
G298 (kcal/mol) = -80.24
! Template reaction: Retroene ! Flux pairs: S(1121), C2H2O(282); S(1121), C2H4O(64); ! BM rule fitted to 2 training reactions at node Root ! Total Standard Deviation in ln(k): 6.371362717619001 ! Exact match found for rate rule [Root] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Retroene S(1121)=C2H2O(282)+C2H4O(64) 6.598280e+17 -1.733 16.254
2503. S(1037) ⇔ C2H2O(282) + C2H4O(64) Retroene
T/[K] 500100015002000
log10(k/[mole,m,s]) -6.9+2.0+5.1+6.7
Arrhenius(A=(185531,'s^-1'), n=1.69565, Ea=(159.932,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, correlation='Root_N-1R!H->C_N-3R!H-inRing_N-5R!H->O',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R!H->C_N-3R!H-inRing_N-5R!H->O Total Standard Deviation in ln(k): 11.540182761524994 Exact match found for rate rule [Root_N-1R!H->C_N-3R!H-inRing_N-5R!H->O] Euclidian distance = 0 family: Retroene""")
H298 (kcal/mol) = 4.46
S298 (cal/mol*K) = 38.42
G298 (kcal/mol) = -6.99
! Template reaction: Retroene ! Flux pairs: S(1037), C2H2O(282); S(1037), C2H4O(64); ! BM rule fitted to 2 training reactions at node Root_N-1R!H->C_N-3R!H-inRing_N-5R!H->O ! Total Standard Deviation in ln(k): 11.540182761524994 ! Exact match found for rate rule [Root_N-1R!H->C_N-3R!H-inRing_N-5R!H->O] ! Euclidian distance = 0 ! family: Retroene S(1037)=C2H2O(282)+C2H4O(64) 1.855310e+05 1.696 38.225
2504. S(1122) ⇔ C2H2O(282) + C2H4O(64) Retroene
T/[K] 500100015002000
log10(k/[mole,m,s]) -3.9+4.0+6.4+7.6
Arrhenius(A=(3.29914e+17,'s^-1'), n=-1.73308, Ea=(159.964,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.16692063000437535, var=8.814681701569807, Tref=1000.0, N=65, correlation='Root',), comment="""BM rule fitted to 2 training reactions at node Root Total Standard Deviation in ln(k): 6.371362717619001 Exact match found for rate rule [Root] Euclidian distance = 0 family: Retroene""")
H298 (kcal/mol) = -11.41
S298 (cal/mol*K) = 34.93
G298 (kcal/mol) = -21.82
! Template reaction: Retroene ! Flux pairs: S(1122), C2H2O(282); S(1122), C2H4O(64); ! BM rule fitted to 2 training reactions at node Root ! Total Standard Deviation in ln(k): 6.371362717619001 ! Exact match found for rate rule [Root] ! Euclidian distance = 0 ! family: Retroene S(1122)=C2H2O(282)+C2H4O(64) 3.299140e+17 -1.733 38.232
2505. S(857) ⇔ C2H2O(282) + C2H4O(64) Retroene
T/[K] 500100015002000
log10(k/[mole,m,s]) -12.2-0.4+3.6+5.7
Arrhenius(A=(556593,'s^-1'), n=1.69565, Ea=(215.313,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, correlation='Root_N-1R!H->C_N-3R!H-inRing_N-5R!H->O',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R!H->C_N-3R!H-inRing_N-5R!H->O Total Standard Deviation in ln(k): 11.540182761524994 Exact match found for rate rule [Root_N-1R!H->C_N-3R!H-inRing_N-5R!H->O] Euclidian distance = 0 Multiplied by reaction path degeneracy 3.0 family: Retroene""")
H298 (kcal/mol) = 27.98
S298 (cal/mol*K) = 37.46
G298 (kcal/mol) = 16.82
! Template reaction: Retroene ! Flux pairs: S(857), C2H2O(282); S(857), C2H4O(64); ! BM rule fitted to 2 training reactions at node Root_N-1R!H->C_N-3R!H-inRing_N-5R!H->O ! Total Standard Deviation in ln(k): 11.540182761524994 ! Exact match found for rate rule [Root_N-1R!H->C_N-3R!H-inRing_N-5R!H->O] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 3.0 ! family: Retroene S(857)=C2H2O(282)+C2H4O(64) 5.565930e+05 1.696 51.461
2506. CH(801) + C2H5O(225) ⇔ CH2(T)(8) + C2H4O(64) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.2+7.2+7.2+7.2
Arrhenius(A=(1.71903e+07,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad_birad_trirad_quadrad;O_Csrad] for rate rule [CH_quartet;O_Csrad] Euclidian distance = 2.0 family: Disproportionation""")
H298 (kcal/mol) = -73.66
S298 (cal/mol*K) = -2.21
G298 (kcal/mol) = -73.00
! Template reaction: Disproportionation ! Flux pairs: CH(801), CH2(T)(8); C2H5O(225), C2H4O(64); ! Estimated using template [Y_rad_birad_trirad_quadrad;O_Csrad] for rate rule [CH_quartet;O_Csrad] ! Euclidian distance = 2.0 ! family: Disproportionation CH(801)+C2H5O(225)=CH2(T)(8)+C2H4O(64) 1.719028e+13 0.000 0.000
2507. CH(801) + C2H5O(42) ⇔ CH2(T)(8) + C2H4O(64) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.0+5.8+6.1+6.2
Arrhenius(A=(2.33167e+06,'m^3/(mol*s)'), n=0.0834028, Ea=(15.4765,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad_birad_trirad_quadrad;C/H2/Nd_Rrad] for rate rule [CH_quartet;C/H2/Nd_Orad] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -84.13
S298 (cal/mol*K) = -2.20
G298 (kcal/mol) = -83.47
! Template reaction: Disproportionation ! Estimated using template [Y_rad_birad_trirad_quadrad;C/H2/Nd_Rrad] for rate rule [CH_quartet;C/H2/Nd_Orad] ! Euclidian distance = 2.23606797749979 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation CH(801)+C2H5O(42)=CH2(T)(8)+C2H4O(64) 2.331674e+12 0.083 3.699
2508. CH2(T)(8) + C2H4O(64) ⇔ CH3(5) + C2H3O(288) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.4+2.3+3.9+4.8
Arrhenius(A=(7.88e-09,'m^3/(mol*s)'), n=4.29278, Ea=(47.0729,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C/H3/OneDe;Y_1centerbirad] for rate rule [C/H3/CO;CH2_triplet] Euclidian distance = 1.4142135623730951 Multiplied by reaction path degeneracy 3.0 family: H_Abstraction""")
H298 (kcal/mol) = -22.10
S298 (cal/mol*K) = -3.23
G298 (kcal/mol) = -21.14
! Template reaction: H_Abstraction ! Flux pairs: CH2(T)(8), CH3(5); C2H4O(64), C2H3O(288); ! Estimated using template [C/H3/OneDe;Y_1centerbirad] for rate rule [C/H3/CO;CH2_triplet] ! Euclidian distance = 1.4142135623730951 ! Multiplied by reaction path degeneracy 3.0 ! family: H_Abstraction CH2(T)(8)+C2H4O(64)=CH3(5)+C2H3O(288) 7.880000e-03 4.293 11.251
2510. CH2(T)(8) + C2H4O(64) ⇔ S(1123) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.6+5.9+6.8+7.3
Arrhenius(A=(4e+09,'cm^3/(mol*s)'), n=1.39, Ea=(35.8862,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Estimated using template [Od_CO-CsH;YJ] for rate rule [Od_CO-CsH;CH2_triplet] Euclidian distance = 2.0 family: R_Addition_MultipleBond""")
H298 (kcal/mol) = -18.00
S298 (cal/mol*K) = -32.40
G298 (kcal/mol) = -8.34
! Template reaction: R_Addition_MultipleBond ! Flux pairs: CH2(T)(8), S(1123); C2H4O(64), S(1123); ! Estimated using template [Od_CO-CsH;YJ] for rate rule [Od_CO-CsH;CH2_triplet] ! Euclidian distance = 2.0 ! family: R_Addition_MultipleBond CH2(T)(8)+C2H4O(64)=S(1123) 4.000000e+09 1.390 8.577
2511. CH2(T)(8) + C2H4O(64) ⇔ C3H6O(836) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.6+2.0+3.4+4.1
Arrhenius(A=(0.0201871,'m^3/(mol*s)'), n=2.2105, Ea=(56.0866,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [CO-CsH_O;YJ] for rate rule [CO-CsH_O;CH2_triplet] Euclidian distance = 2.0 family: R_Addition_MultipleBond""")
H298 (kcal/mol) = -14.15
S298 (cal/mol*K) = -33.62
G298 (kcal/mol) = -4.13
! Template reaction: R_Addition_MultipleBond ! Flux pairs: CH2(T)(8), C3H6O(836); C2H4O(64), C3H6O(836); ! Estimated using template [CO-CsH_O;YJ] for rate rule [CO-CsH_O;CH2_triplet] ! Euclidian distance = 2.0 ! family: R_Addition_MultipleBond CH2(T)(8)+C2H4O(64)=C3H6O(836) 2.018712e+04 2.211 13.405
2512. S(1124) ⇔ C2H4O(64) + C3H6(209) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -60.58
S298 (cal/mol*K) = 29.08
G298 (kcal/mol) = -69.24
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(1124), C2H4O(64); S(1124), C3H6(209); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(1124)=C2H4O(64)+C3H6(209) 5.000000e+12 0.000 0.000
2513. S(1125) ⇔ C2H4O(64) + C3H6(209) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -60.65
S298 (cal/mol*K) = 30.04
G298 (kcal/mol) = -69.60
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(1125), C2H4O(64); S(1125), C3H6(209); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(1125)=C2H4O(64)+C3H6(209) 5.000000e+12 0.000 0.000
2514. S(1126) ⇔ C2H4O(64) + C3H6(209) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -61.79
S298 (cal/mol*K) = 31.80
G298 (kcal/mol) = -71.26
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(1126), C2H4O(64); S(1126), C3H6(209); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(1126)=C2H4O(64)+C3H6(209) 5.000000e+12 0.000 0.000
2515. S(1127) ⇔ C2H4O(64) + C3H6(209) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -61.19
S298 (cal/mol*K) = 32.12
G298 (kcal/mol) = -70.76
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(1127), C2H4O(64); S(1127), C3H6(209); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(1127)=C2H4O(64)+C3H6(209) 5.000000e+12 0.000 0.000
2516. C2H4O(64) + C3H6(209) ⇔ S(1128) 2+2_cycloaddition_Cd
T/[K] 500100015002000
log10(k/[mole,m,s]) -19.3-6.6-2.2+0.1
Arrhenius(A=(1.05605e+06,'cm^3/(mol*s)'), n=1.86, Ea=(232.9,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [db;doublebond] for rate rule [db_2H_HNd;mb_CO_HNd] Euclidian distance = 3.605551275463989 family: 2+2_cycloaddition_Cd""")
H298 (kcal/mol) = -0.72
S298 (cal/mol*K) = -49.38
G298 (kcal/mol) = 14.00
! Template reaction: 2+2_cycloaddition_Cd ! Flux pairs: C2H4O(64), S(1128); C3H6(209), S(1128); ! Estimated using template [db;doublebond] for rate rule [db_2H_HNd;mb_CO_HNd] ! Euclidian distance = 3.605551275463989 ! family: 2+2_cycloaddition_Cd C2H4O(64)+C3H6(209)=S(1128) 1.056050e+06 1.860 55.664
2517. C2H4O(64) + C3H6(209) ⇔ S(1129) 2+2_cycloaddition_Cd
T/[K] 500100015002000
log10(k/[mole,m,s]) -19.3-6.6-2.2+0.1
Arrhenius(A=(1.05605e+06,'cm^3/(mol*s)'), n=1.86, Ea=(232.9,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [db;doublebond] for rate rule [db_2H_HNd;mb_OC_HNd] Euclidian distance = 3.605551275463989 family: 2+2_cycloaddition_Cd""")
H298 (kcal/mol) = 0.11
S298 (cal/mol*K) = -48.05
G298 (kcal/mol) = 14.43
! Template reaction: 2+2_cycloaddition_Cd ! Flux pairs: C2H4O(64), S(1129); C3H6(209), S(1129); ! Estimated using template [db;doublebond] for rate rule [db_2H_HNd;mb_OC_HNd] ! Euclidian distance = 3.605551275463989 ! family: 2+2_cycloaddition_Cd C2H4O(64)+C3H6(209)=S(1129) 1.056050e+06 1.860 55.664
2518. C2H5O(225) + C3H5(273) ⇔ C2H4O(64) + C3H6(209) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.6+7.6+7.6+7.6
Arrhenius(A=(3.62e+13,'cm^3/(mol*s)','*|/',2.5), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 59 used for C_rad/H2/Cd;O_Csrad Exact match found for rate rule [C_rad/H2/Cd;O_Csrad] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -61.25
S298 (cal/mol*K) = -3.38
G298 (kcal/mol) = -60.24
! Template reaction: Disproportionation ! Flux pairs: C3H5(273), C2H4O(64); C2H5O(225), C3H6(209); ! From training reaction 59 used for C_rad/H2/Cd;O_Csrad ! Exact match found for rate rule [C_rad/H2/Cd;O_Csrad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation C2H5O(225)+C3H5(273)=C2H4O(64)+C3H6(209) 3.620000e+13 0.000 0.000
2519. C2H5O(42) + C3H5(273) ⇔ C2H4O(64) + C3H6(209) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+6.8+6.8+6.8
Arrhenius(A=(5.8e+12,'cm^3/(mol*s)','*|/',3), n=0, Ea=(-0.54392,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [C_rad/H2/Cd;C/H2/Nd_Rrad] for rate rule [C_rad/H2/Cd;C/H2/Nd_Orad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 4.0 family: Disproportionation""")
H298 (kcal/mol) = -71.71
S298 (cal/mol*K) = -3.37
G298 (kcal/mol) = -70.71
! Template reaction: Disproportionation ! Estimated using template [C_rad/H2/Cd;C/H2/Nd_Rrad] for rate rule [C_rad/H2/Cd;C/H2/Nd_Orad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 4.0 ! family: Disproportionation C2H5O(42)+C3H5(273)=C2H4O(64)+C3H6(209) 5.800000e+12 0.000 -0.130
2520. C2H5O(225) + C3H5(272) ⇔ C2H4O(64) + C3H6(209) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.5+7.5+7.5+7.5
Arrhenius(A=(3.01e+13,'cm^3/(mol*s)','*|/',2.5), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [Cd_rad;O_Csrad] for rate rule [Cd_rad/NonDeC;O_Csrad] Euclidian distance = 2.0 family: Disproportionation""")
H298 (kcal/mol) = -82.05
S298 (cal/mol*K) = -6.94
G298 (kcal/mol) = -79.98
! Template reaction: Disproportionation ! Estimated using template [Cd_rad;O_Csrad] for rate rule [Cd_rad/NonDeC;O_Csrad] ! Euclidian distance = 2.0 ! family: Disproportionation C2H5O(225)+C3H5(272)=C2H4O(64)+C3H6(209) 3.010000e+13 0.000 0.000
2521. C2H5O(42) + C3H5(272) ⇔ C2H4O(64) + C3H6(209) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.4+6.4+6.4
Arrhenius(A=(2.42e+06,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cd_rad;C/H2/Nd_Rrad] for rate rule [Cd_rad/NonDeC;C/H2/Nd_Orad] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -92.51
S298 (cal/mol*K) = -6.93
G298 (kcal/mol) = -90.45
! Template reaction: Disproportionation ! Estimated using template [Cd_rad;C/H2/Nd_Rrad] for rate rule [Cd_rad/NonDeC;C/H2/Nd_Orad] ! Euclidian distance = 2.23606797749979 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation C2H5O(42)+C3H5(272)=C2H4O(64)+C3H6(209) 2.420000e+12 0.000 0.000
2522. C2H5O(225) + C3H5(249) ⇔ C2H4O(64) + C3H6(209) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.5+7.5+7.5+7.5
Arrhenius(A=(3.01e+13,'cm^3/(mol*s)','*|/',2.5), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 63 used for Cd_pri_rad;O_Csrad Exact match found for rate rule [Cd_pri_rad;O_Csrad] Euclidian distance = 0 family: Disproportionation""")
H298 (kcal/mol) = -84.25
S298 (cal/mol*K) = -6.52
G298 (kcal/mol) = -82.31
! Template reaction: Disproportionation ! From training reaction 63 used for Cd_pri_rad;O_Csrad ! Exact match found for rate rule [Cd_pri_rad;O_Csrad] ! Euclidian distance = 0 ! family: Disproportionation C2H5O(225)+C3H5(249)=C2H4O(64)+C3H6(209) 3.010000e+13 0.000 0.000
2523. C2H5O(42) + C3H5(249) ⇔ C2H4O(64) + C3H6(209) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.4+6.4+6.4
Arrhenius(A=(2.42e+12,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [Cd_pri_rad;C/H2/Nd_Rrad] for rate rule [Cd_pri_rad;C/H2/Nd_Orad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -94.71
S298 (cal/mol*K) = -6.51
G298 (kcal/mol) = -92.77
! Template reaction: Disproportionation ! Estimated using template [Cd_pri_rad;C/H2/Nd_Rrad] for rate rule [Cd_pri_rad;C/H2/Nd_Orad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation C2H5O(42)+C3H5(249)=C2H4O(64)+C3H6(209) 2.420000e+12 0.000 0.000
2524. C2H3O(288) + C3H7(186) ⇔ C2H4O(64) + C3H6(209) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.3+6.3+6.3+6.3
Arrhenius(A=(2.0089e+06,'m^3/(mol*s)'), n=0, Ea=(-0.181307,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C_pri_rad;C/H2/Nd_Csrad] for rate rule [C_rad/H2/CO;C/H2/Nd_Csrad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -55.58
S298 (cal/mol*K) = -2.52
G298 (kcal/mol) = -54.83
! Template reaction: Disproportionation ! Estimated using template [C_pri_rad;C/H2/Nd_Csrad] for rate rule [C_rad/H2/CO;C/H2/Nd_Csrad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation C2H3O(288)+C3H7(186)=C2H4O(64)+C3H6(209) 2.008897e+12 0.000 -0.043
2526. C2H3O(288) + C3H7(212) ⇔ C2H4O(64) + C3H6(209) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.2+7.1+7.1+7.1
Arrhenius(A=(6.90195e+07,'m^3/(mol*s)'), n=-0.233333, Ea=(-0.181307,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C_pri_rad;Cmethyl_Csrad] for rate rule [C_rad/H2/CO;Cmethyl_Csrad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 6.0 family: Disproportionation""")
H298 (kcal/mol) = -52.93
S298 (cal/mol*K) = -2.24
G298 (kcal/mol) = -52.26
! Template reaction: Disproportionation ! Estimated using template [C_pri_rad;Cmethyl_Csrad] for rate rule [C_rad/H2/CO;Cmethyl_Csrad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 6.0 ! family: Disproportionation C2H3O(288)+C3H7(212)=C2H4O(64)+C3H6(209) 6.901947e+13 -0.233 -0.043
2528. S(1130) ⇔ C2H4O(64) + C3H6(209) Retroene
T/[K] 500100015002000
log10(k/[mole,m,s]) -6.1+2.3+5.1+6.5
Arrhenius(A=(4.7842e+11,'s^-1'), n=-0.284346, Ea=(162.781,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, correlation='Root_1R!H->C_N-2R!H->C_N-2NOS->S_2NO->O',), comment="""BM rule fitted to 2 training reactions at node Root_1R!H->C_N-2R!H->C_N-2NOS->S_2NO->O Total Standard Deviation in ln(k): 11.540182761524994 Exact match found for rate rule [Root_1R!H->C_N-2R!H->C_N-2NOS->S_2NO->O] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Retroene""")
H298 (kcal/mol) = -1.22
S298 (cal/mol*K) = 34.94
G298 (kcal/mol) = -11.63
! Template reaction: Retroene ! Flux pairs: S(1130), C2H4O(64); S(1130), C3H6(209); ! BM rule fitted to 2 training reactions at node Root_1R!H->C_N-2R!H->C_N-2NOS->S_2NO->O ! Total Standard Deviation in ln(k): 11.540182761524994 ! Exact match found for rate rule [Root_1R!H->C_N-2R!H->C_N-2NOS->S_2NO->O] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Retroene S(1130)=C2H4O(64)+C3H6(209) 4.784200e+11 -0.284 38.906
2529. S(1057) ⇔ C2H4O(64) + C3H6(209) Retroene
T/[K] 500100015002000
log10(k/[mole,m,s]) -8.6+1.6+4.9+6.4
Arrhenius(A=(3.29914e+17,'s^-1'), n=-1.73308, Ea=(205.655,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.16692063000437535, var=8.814681701569807, Tref=1000.0, N=65, correlation='Root',), comment="""BM rule fitted to 2 training reactions at node Root Total Standard Deviation in ln(k): 6.371362717619001 Exact match found for rate rule [Root] Euclidian distance = 0 family: Retroene""")
H298 (kcal/mol) = 10.50
S298 (cal/mol*K) = 34.28
G298 (kcal/mol) = 0.28
! Template reaction: Retroene ! Flux pairs: S(1057), C2H4O(64); S(1057), C3H6(209); ! BM rule fitted to 2 training reactions at node Root ! Total Standard Deviation in ln(k): 6.371362717619001 ! Exact match found for rate rule [Root] ! Euclidian distance = 0 ! family: Retroene S(1057)=C2H4O(64)+C3H6(209) 3.299140e+17 -1.733 49.153
2530. S(1056) ⇔ C2H4O(64) + C3H6(209) Retroene
T/[K] 500100015002000
log10(k/[mole,m,s]) -8.0+1.8+5.2+7.0
Arrhenius(A=(1.11319e+06,'s^-1'), n=1.69565, Ea=(178.143,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, correlation='Root_N-1R!H->C_N-3R!H-inRing_N-5R!H->O',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R!H->C_N-3R!H-inRing_N-5R!H->O Total Standard Deviation in ln(k): 11.540182761524994 Exact match found for rate rule [Root_N-1R!H->C_N-3R!H-inRing_N-5R!H->O] Euclidian distance = 0 Multiplied by reaction path degeneracy 6.0 family: Retroene""")
H298 (kcal/mol) = 12.63
S298 (cal/mol*K) = 44.43
G298 (kcal/mol) = -0.61
! Template reaction: Retroene ! Flux pairs: S(1056), C3H6(209); S(1056), C2H4O(64); ! BM rule fitted to 2 training reactions at node Root_N-1R!H->C_N-3R!H-inRing_N-5R!H->O ! Total Standard Deviation in ln(k): 11.540182761524994 ! Exact match found for rate rule [Root_N-1R!H->C_N-3R!H-inRing_N-5R!H->O] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 6.0 ! family: Retroene S(1056)=C2H4O(64)+C3H6(209) 1.113186e+06 1.696 42.577
2531. S(1054) ⇔ C2H4O(64) + C3H6(209) Retroene
T/[K] 500100015002000
log10(k/[mole,m,s]) -7.7+1.7+5.0+6.7
Arrhenius(A=(371062,'s^-1'), n=1.69565, Ea=(171.165,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, correlation='Root_N-1R!H->C_N-3R!H-inRing_N-5R!H->O',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R!H->C_N-3R!H-inRing_N-5R!H->O Total Standard Deviation in ln(k): 11.540182761524994 Exact match found for rate rule [Root_N-1R!H->C_N-3R!H-inRing_N-5R!H->O] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Retroene""")
H298 (kcal/mol) = 9.55
S298 (cal/mol*K) = 41.80
G298 (kcal/mol) = -2.90
! Template reaction: Retroene ! Flux pairs: S(1054), C3H6(209); S(1054), C2H4O(64); ! BM rule fitted to 2 training reactions at node Root_N-1R!H->C_N-3R!H-inRing_N-5R!H->O ! Total Standard Deviation in ln(k): 11.540182761524994 ! Exact match found for rate rule [Root_N-1R!H->C_N-3R!H-inRing_N-5R!H->O] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Retroene S(1054)=C2H4O(64)+C3H6(209) 3.710620e+05 1.696 40.909
2532. S(1131) ⇔ C2H4O(223) + C2H4O(64) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -66.28
S298 (cal/mol*K) = 27.40
G298 (kcal/mol) = -74.45
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(1131), C2H4O(64); S(1131), C2H4O(223); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(1131)=C2H4O(223)+C2H4O(64) 5.000000e+12 0.000 0.000
2533. S(1132) ⇔ C2H4O(223) + C2H4O(64) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -65.16
S298 (cal/mol*K) = 26.53
G298 (kcal/mol) = -73.07
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(1132), C2H4O(64); S(1132), C2H4O(223); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(1132)=C2H4O(223)+C2H4O(64) 5.000000e+12 0.000 0.000
2534. S(1133) ⇔ C2H4O(223) + C2H4O(64) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -70.59
S298 (cal/mol*K) = 27.31
G298 (kcal/mol) = -78.73
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(1133), C2H4O(64); S(1133), C2H4O(223); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(1133)=C2H4O(223)+C2H4O(64) 5.000000e+12 0.000 0.000
2535. S(1134) ⇔ C2H4O(223) + C2H4O(64) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -62.74
S298 (cal/mol*K) = 25.65
G298 (kcal/mol) = -70.39
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(1134), C2H4O(64); S(1134), C2H4O(223); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(1134)=C2H4O(223)+C2H4O(64) 5.000000e+12 0.000 0.000
2536. C2H4O(223) + C2H4O(64) ⇔ S(1135) 2+2_cycloaddition_Cd
T/[K] 500100015002000
log10(k/[mole,m,s]) -19.3-6.6-2.2+0.1
Arrhenius(A=(1.05605e+06,'cm^3/(mol*s)'), n=1.86, Ea=(232.9,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [db;doublebond] for rate rule [db_2H_HNd;mb_CO_HNd] Euclidian distance = 3.605551275463989 family: 2+2_cycloaddition_Cd""")
H298 (kcal/mol) = 1.31
S298 (cal/mol*K) = -41.32
G298 (kcal/mol) = 13.63
! Template reaction: 2+2_cycloaddition_Cd ! Flux pairs: C2H4O(64), S(1135); C2H4O(223), S(1135); ! Estimated using template [db;doublebond] for rate rule [db_2H_HNd;mb_CO_HNd] ! Euclidian distance = 3.605551275463989 ! family: 2+2_cycloaddition_Cd C2H4O(223)+C2H4O(64)=S(1135) 1.056050e+06 1.860 55.664
2537. C2H4O(223) + C2H4O(64) ⇔ S(1136) 2+2_cycloaddition_Cd
T/[K] 500100015002000
log10(k/[mole,m,s]) -19.3-6.6-2.2+0.1
Arrhenius(A=(1.05605e+06,'cm^3/(mol*s)'), n=1.86, Ea=(232.9,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [db;doublebond] for rate rule [db_2H_HNd;mb_OC_HNd] Euclidian distance = 3.605551275463989 family: 2+2_cycloaddition_Cd""")
H298 (kcal/mol) = 8.05
S298 (cal/mol*K) = -42.11
G298 (kcal/mol) = 20.60
! Template reaction: 2+2_cycloaddition_Cd ! Flux pairs: C2H4O(64), S(1136); C2H4O(223), S(1136); ! Estimated using template [db;doublebond] for rate rule [db_2H_HNd;mb_OC_HNd] ! Euclidian distance = 3.605551275463989 ! family: 2+2_cycloaddition_Cd C2H4O(223)+C2H4O(64)=S(1136) 1.056050e+06 1.860 55.664
2538. C2H3O(403) + C2H5O(225) ⇔ C2H4O(223) + C2H4O(64) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.5+7.5+7.5+7.5
Arrhenius(A=(3.01e+13,'cm^3/(mol*s)','*|/',2.5), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [Cd_rad;O_Csrad] for rate rule [Cd_rad/NonDeO;O_Csrad] Euclidian distance = 2.0 family: Disproportionation""")
H298 (kcal/mol) = -82.37
S298 (cal/mol*K) = -11.51
G298 (kcal/mol) = -78.94
! Template reaction: Disproportionation ! Flux pairs: C2H3O(403), C2H4O(64); C2H5O(225), C2H4O(223); ! Estimated using template [Cd_rad;O_Csrad] for rate rule [Cd_rad/NonDeO;O_Csrad] ! Euclidian distance = 2.0 ! family: Disproportionation C2H3O(403)+C2H5O(225)=C2H4O(223)+C2H4O(64) 3.010000e+13 0.000 0.000
2539. C2H3O(403) + C2H5O(42) ⇔ C2H4O(223) + C2H4O(64) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.4+6.4+6.4
Arrhenius(A=(2.42e+06,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cd_rad;C/H2/Nd_Rrad] for rate rule [Cd_rad/NonDeO;C/H2/Nd_Orad] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -92.84
S298 (cal/mol*K) = -11.50
G298 (kcal/mol) = -89.41
! Template reaction: Disproportionation ! Estimated using template [Cd_rad;C/H2/Nd_Rrad] for rate rule [Cd_rad/NonDeO;C/H2/Nd_Orad] ! Euclidian distance = 2.23606797749979 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation C2H3O(403)+C2H5O(42)=C2H4O(223)+C2H4O(64) 2.420000e+12 0.000 0.000
2540. C2H3O(252) + C2H5O(225) ⇔ C2H4O(223) + C2H4O(64) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.5+7.5+7.5+7.5
Arrhenius(A=(3.01e+13,'cm^3/(mol*s)','*|/',2.5), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 63 used for Cd_pri_rad;O_Csrad Exact match found for rate rule [Cd_pri_rad;O_Csrad] Euclidian distance = 0 family: Disproportionation""")
H298 (kcal/mol) = -84.25
S298 (cal/mol*K) = -6.52
G298 (kcal/mol) = -82.31
! Template reaction: Disproportionation ! From training reaction 63 used for Cd_pri_rad;O_Csrad ! Exact match found for rate rule [Cd_pri_rad;O_Csrad] ! Euclidian distance = 0 ! family: Disproportionation C2H3O(252)+C2H5O(225)=C2H4O(223)+C2H4O(64) 3.010000e+13 0.000 0.000
2541. C2H3O(252) + C2H5O(42) ⇔ C2H4O(223) + C2H4O(64) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.4+6.4+6.4
Arrhenius(A=(2.42e+12,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [Cd_pri_rad;C/H2/Nd_Rrad] for rate rule [Cd_pri_rad;C/H2/Nd_Orad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -94.71
S298 (cal/mol*K) = -6.51
G298 (kcal/mol) = -92.77
! Template reaction: Disproportionation ! Estimated using template [Cd_pri_rad;C/H2/Nd_Rrad] for rate rule [Cd_pri_rad;C/H2/Nd_Orad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation C2H3O(252)+C2H5O(42)=C2H4O(223)+C2H4O(64) 2.420000e+12 0.000 0.000
2542. C2H3O(288) + C2H5O(225) ⇔ C2H4O(223) + C2H4O(64) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.2+7.2+7.2+7.2
Arrhenius(A=(1.70766e+07,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O_sec_rad;O_Csrad] for rate rule [O_rad/OneDe;O_Csrad] Euclidian distance = 1.0 family: Disproportionation""")
H298 (kcal/mol) = -58.64
S298 (cal/mol*K) = -5.92
G298 (kcal/mol) = -56.87
! Template reaction: Disproportionation ! Estimated using template [O_sec_rad;O_Csrad] for rate rule [O_rad/OneDe;O_Csrad] ! Euclidian distance = 1.0 ! family: Disproportionation C2H3O(288)+C2H5O(225)=C2H4O(223)+C2H4O(64) 1.707659e+13 0.000 0.000 DUPLICATE
2543. C2H3O(288) + C2H5O(42) ⇔ C2H4O(223) + C2H4O(64) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.7+7.7+7.7+7.7
Arrhenius(A=(4.82e+07,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O_rad;C/H2/Nd_Rrad] for rate rule [O_rad/OneDe;C/H2/Nd_Orad] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -69.10
S298 (cal/mol*K) = -5.91
G298 (kcal/mol) = -67.34
! Template reaction: Disproportionation ! Estimated using template [O_rad;C/H2/Nd_Rrad] for rate rule [O_rad/OneDe;C/H2/Nd_Orad] ! Euclidian distance = 2.23606797749979 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation C2H3O(288)+C2H5O(42)=C2H4O(223)+C2H4O(64) 4.820000e+13 0.000 0.000
2544. C2H3O(288) + C2H5O(189) ⇔ C2H4O(223) + C2H4O(64) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.3+6.3+6.3+6.3
Arrhenius(A=(2.0089e+06,'m^3/(mol*s)'), n=0, Ea=(-0.181307,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C_pri_rad;C/H2/Nd_Csrad] for rate rule [C_rad/H2/CO;C/H2/Nd_Csrad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -66.02
S298 (cal/mol*K) = -7.26
G298 (kcal/mol) = -63.85
! Template reaction: Disproportionation ! Estimated using template [C_pri_rad;C/H2/Nd_Csrad] for rate rule [C_rad/H2/CO;C/H2/Nd_Csrad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation C2H3O(288)+C2H5O(189)=C2H4O(223)+C2H4O(64) 2.008897e+12 0.000 -0.043
2546. C2H3O(288) + C2H5O(225) ⇔ C2H4O(223) + C2H4O(64) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.9+6.8+6.8+6.8
Arrhenius(A=(3.45097e+07,'m^3/(mol*s)'), n=-0.233333, Ea=(-0.181307,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C_pri_rad;Cmethyl_Csrad] for rate rule [C_rad/H2/CO;Cmethyl_Csrad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 3.0 family: Disproportionation""")
H298 (kcal/mol) = -58.64
S298 (cal/mol*K) = -5.92
G298 (kcal/mol) = -56.87
! Template reaction: Disproportionation ! Estimated using template [C_pri_rad;Cmethyl_Csrad] for rate rule [C_rad/H2/CO;Cmethyl_Csrad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 3.0 ! family: Disproportionation C2H3O(288)+C2H5O(225)=C2H4O(223)+C2H4O(64) 3.450974e+13 -0.233 -0.043 DUPLICATE
2547. C2H3O(404) + C2H5O(225) ⇔ C2H4O(223) + C2H4O(64) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.7+8.7+8.7+8.7
Arrhenius(A=(5.43e+08,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [CO_rad;XH_s_Rrad] for rate rule [CO_rad/NonDe;Cmethyl_Csrad] Euclidian distance = 2.8284271247461903 Multiplied by reaction path degeneracy 3.0 family: Disproportionation""")
H298 (kcal/mol) = -58.97
S298 (cal/mol*K) = -10.00
G298 (kcal/mol) = -55.99
! Template reaction: Disproportionation ! Estimated using template [CO_rad;XH_s_Rrad] for rate rule [CO_rad/NonDe;Cmethyl_Csrad] ! Euclidian distance = 2.8284271247461903 ! Multiplied by reaction path degeneracy 3.0 ! family: Disproportionation C2H3O(404)+C2H5O(225)=C2H4O(223)+C2H4O(64) 5.430000e+14 0.000 0.000
2548. S(1137) ⇔ C2H4O(223) + C2H4O(64) Retroene
T/[K] 500100015002000
log10(k/[mole,m,s]) -6.3+3.0+5.9+7.2
Arrhenius(A=(5.83834e+21,'s^-1'), n=-2.8733, Ea=(194.889,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.2181496522400757, var=7.835807828637173, Tref=1000.0, N=31, correlation='Root_1R!H->C',), comment="""BM rule fitted to 2 training reactions at node Root_1R!H->C Total Standard Deviation in ln(k): 6.159871971405523 Exact match found for rate rule [Root_1R!H->C] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Retroene""")
H298 (kcal/mol) = -0.22
S298 (cal/mol*K) = 33.42
G298 (kcal/mol) = -10.18
! Template reaction: Retroene ! Flux pairs: S(1137), C2H4O(64); S(1137), C2H4O(223); ! BM rule fitted to 2 training reactions at node Root_1R!H->C ! Total Standard Deviation in ln(k): 6.159871971405523 ! Exact match found for rate rule [Root_1R!H->C] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Retroene S(1137)=C2H4O(223)+C2H4O(64) 5.838340e+21 -2.873 46.580
2549. S(1072) ⇔ C2H4O(223) + C2H4O(64) Retroene
T/[K] 500100015002000
log10(k/[mole,m,s]) -9.4+1.2+4.6+6.2
Arrhenius(A=(3.29914e+17,'s^-1'), n=-1.73308, Ea=(213.341,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.16692063000437535, var=8.814681701569807, Tref=1000.0, N=65, correlation='Root',), comment="""BM rule fitted to 2 training reactions at node Root Total Standard Deviation in ln(k): 6.371362717619001 Exact match found for rate rule [Root] Euclidian distance = 0 family: Retroene""")
H298 (kcal/mol) = 13.90
S298 (cal/mol*K) = 30.66
G298 (kcal/mol) = 4.76
! Template reaction: Retroene ! Flux pairs: S(1072), C2H4O(64); S(1072), C2H4O(223); ! BM rule fitted to 2 training reactions at node Root ! Total Standard Deviation in ln(k): 6.371362717619001 ! Exact match found for rate rule [Root] ! Euclidian distance = 0 ! family: Retroene S(1072)=C2H4O(223)+C2H4O(64) 3.299140e+17 -1.733 50.990
2550. S(1067) ⇔ C2H4O(223) + C2H4O(64) Retroene
T/[K] 500100015002000
log10(k/[mole,m,s]) -7.8+1.8+5.1+6.8
Arrhenius(A=(556593,'s^-1'), n=1.69565, Ea=(173.509,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, correlation='Root_N-1R!H->C_N-3R!H-inRing_N-5R!H->O',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R!H->C_N-3R!H-inRing_N-5R!H->O Total Standard Deviation in ln(k): 11.540182761524994 Exact match found for rate rule [Root_N-1R!H->C_N-3R!H-inRing_N-5R!H->O] Euclidian distance = 0 Multiplied by reaction path degeneracy 3.0 family: Retroene""")
H298 (kcal/mol) = 10.59
S298 (cal/mol*K) = 36.37
G298 (kcal/mol) = -0.24
! Template reaction: Retroene ! Flux pairs: S(1067), C2H4O(223); S(1067), C2H4O(64); ! BM rule fitted to 2 training reactions at node Root_N-1R!H->C_N-3R!H-inRing_N-5R!H->O ! Total Standard Deviation in ln(k): 11.540182761524994 ! Exact match found for rate rule [Root_N-1R!H->C_N-3R!H-inRing_N-5R!H->O] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 3.0 ! family: Retroene S(1067)=C2H4O(223)+C2H4O(64) 5.565930e+05 1.696 41.470
2551. S(1065) ⇔ C2H4O(223) + C2H4O(64) Retroene
T/[K] 500100015002000
log10(k/[mole,m,s]) -5.7+2.7+5.7+7.2
Arrhenius(A=(371062,'s^-1'), n=1.69565, Ea=(152.091,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, correlation='Root_N-1R!H->C_N-3R!H-inRing_N-5R!H->O',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R!H->C_N-3R!H-inRing_N-5R!H->O Total Standard Deviation in ln(k): 11.540182761524994 Exact match found for rate rule [Root_N-1R!H->C_N-3R!H-inRing_N-5R!H->O] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Retroene""")
H298 (kcal/mol) = 0.79
S298 (cal/mol*K) = 35.90
G298 (kcal/mol) = -9.91
! Template reaction: Retroene ! Flux pairs: S(1065), C2H4O(223); S(1065), C2H4O(64); ! BM rule fitted to 2 training reactions at node Root_N-1R!H->C_N-3R!H-inRing_N-5R!H->O ! Total Standard Deviation in ln(k): 11.540182761524994 ! Exact match found for rate rule [Root_N-1R!H->C_N-3R!H-inRing_N-5R!H->O] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Retroene S(1065)=C2H4O(223)+C2H4O(64) 3.710620e+05 1.696 36.351
2552. S(1138) ⇔ C2H4O(64) + C2H4O(64) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -77.88
S298 (cal/mol*K) = 36.33
G298 (kcal/mol) = -88.70
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(1138), C2H4O(64); S(1138), C2H4O(64); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(1138)=C2H4O(64)+C2H4O(64) 5.000000e+12 0.000 0.000
2553. S(1139) ⇔ C2H4O(64) + C2H4O(64) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -68.91
S298 (cal/mol*K) = 30.75
G298 (kcal/mol) = -78.07
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(1139), C2H4O(64); S(1139), C2H4O(64); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(1139)=C2H4O(64)+C2H4O(64) 5.000000e+12 0.000 0.000
2554. S(1140) ⇔ C2H4O(64) + C2H4O(64) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -120.97
S298 (cal/mol*K) = 32.92
G298 (kcal/mol) = -130.78
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(1140), C2H4O(64); S(1140), C2H4O(64); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(1140)=C2H4O(64)+C2H4O(64) 5.000000e+12 0.000 0.000
2555. C2H4O(64) + C2H4O(64) ⇔ S(1141) 2+2_cycloaddition_CO
T/[K] 500100015002000
log10(k/[mole,m,s]) -31.4-13.5-7.3-4.1
Arrhenius(A=(1.1595e-07,'m^3/(mol*s)'), n=3.416, Ea=(322.616,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [CO;mb_CO] for rate rule [CO_HNd;mb_CO_HNd] Euclidian distance = 1.4142135623730951 family: 2+2_cycloaddition_CO""")
H298 (kcal/mol) = 63.12
S298 (cal/mol*K) = -50.80
G298 (kcal/mol) = 78.26
! Template reaction: 2+2_cycloaddition_CO ! Flux pairs: C2H4O(64), S(1141); C2H4O(64), S(1141); ! Estimated using template [CO;mb_CO] for rate rule [CO_HNd;mb_CO_HNd] ! Euclidian distance = 1.4142135623730951 ! family: 2+2_cycloaddition_CO C2H4O(64)+C2H4O(64)=S(1141) 1.159500e-01 3.416 77.107
2556. C2H4O(64) + C2H4O(64) ⇔ S(1142) 2+2_cycloaddition_CO
T/[K] 500100015002000
log10(k/[mole,m,s]) -31.4-13.5-7.3-4.1
Arrhenius(A=(1.1595e-07,'m^3/(mol*s)'), n=3.416, Ea=(322.616,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [CO;doublebond] for rate rule [CO_HNd;mb_OC_HNd] Euclidian distance = 2.23606797749979 family: 2+2_cycloaddition_CO""")
H298 (kcal/mol) = 6.16
S298 (cal/mol*K) = -48.12
G298 (kcal/mol) = 20.50
! Template reaction: 2+2_cycloaddition_CO ! Flux pairs: C2H4O(64), S(1142); C2H4O(64), S(1142); ! Estimated using template [CO;doublebond] for rate rule [CO_HNd;mb_OC_HNd] ! Euclidian distance = 2.23606797749979 ! family: 2+2_cycloaddition_CO C2H4O(64)+C2H4O(64)=S(1142) 1.159500e-01 3.416 77.107
2557. C2H3O(288) + C2H5O(225) ⇔ C2H4O(64) + C2H4O(64) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+6.8+6.8+6.8
Arrhenius(A=(5.94631e+06,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C_pri_rad;O_Csrad] for rate rule [C_rad/H2/CO;O_Csrad] Euclidian distance = 1.0 family: Disproportionation""")
H298 (kcal/mol) = -61.72
S298 (cal/mol*K) = -2.17
G298 (kcal/mol) = -61.07
! Template reaction: Disproportionation ! Flux pairs: C2H3O(288), C2H4O(64); C2H5O(225), C2H4O(64); ! Estimated using template [C_pri_rad;O_Csrad] for rate rule [C_rad/H2/CO;O_Csrad] ! Euclidian distance = 1.0 ! family: Disproportionation C2H3O(288)+C2H5O(225)=C2H4O(64)+C2H4O(64) 5.946310e+12 0.000 0.000
2558. C2H3O(288) + C2H5O(42) ⇔ C2H4O(64) + C2H4O(64) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.3+6.3+6.3+6.3
Arrhenius(A=(2.0089e+06,'m^3/(mol*s)'), n=0, Ea=(-0.181307,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C_pri_rad;C/H2/Nd_Rrad] for rate rule [C_rad/H2/CO;C/H2/Nd_Orad] Euclidian distance = 1.4142135623730951 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -72.18
S298 (cal/mol*K) = -2.16
G298 (kcal/mol) = -71.54
! Template reaction: Disproportionation ! Estimated using template [C_pri_rad;C/H2/Nd_Rrad] for rate rule [C_rad/H2/CO;C/H2/Nd_Orad] ! Euclidian distance = 1.4142135623730951 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation C2H3O(288)+C2H5O(42)=C2H4O(64)+C2H4O(64) 2.008897e+12 0.000 -0.043
2559. C2H3O(404) + C2H5O(225) ⇔ C2H4O(64) + C2H4O(64) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.3+8.3+8.3+8.3
Arrhenius(A=(1.81e+14,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [CO_rad;O_Csrad] for rate rule [CO_rad/NonDe;O_Csrad] Euclidian distance = 2.0 family: Disproportionation""")
H298 (kcal/mol) = -62.05
S298 (cal/mol*K) = -6.25
G298 (kcal/mol) = -60.19
! Template reaction: Disproportionation ! Estimated using template [CO_rad;O_Csrad] for rate rule [CO_rad/NonDe;O_Csrad] ! Euclidian distance = 2.0 ! family: Disproportionation C2H3O(404)+C2H5O(225)=C2H4O(64)+C2H4O(64) 1.810000e+14 0.000 0.000
2560. C2H3O(404) + C2H5O(42) ⇔ C2H4O(64) + C2H4O(64) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.5+6.6+6.6+6.6
Arrhenius(A=(857400,'m^3/(mol*s)'), n=0.199514, Ea=(-0.41901,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;C/H2/Nd_Rrad] for rate rule [CO_rad/NonDe;C/H2/Nd_Orad] Euclidian distance = 3.1622776601683795 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -72.51
S298 (cal/mol*K) = -6.24
G298 (kcal/mol) = -70.65
! Template reaction: Disproportionation ! Estimated using template [Y_rad;C/H2/Nd_Rrad] for rate rule [CO_rad/NonDe;C/H2/Nd_Orad] ! Euclidian distance = 3.1622776601683795 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation C2H3O(404)+C2H5O(42)=C2H4O(64)+C2H4O(64) 8.573997e+11 0.200 -0.100
2561. S(1143) ⇔ C2H4O(64) + C2H4O(64) Retroene
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.4+8.7+9.7+10.2
Arrhenius(A=(6.59828e+17,'s^-1'), n=-1.73308, Ea=(74.3837,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.16692063000437535, var=8.814681701569807, Tref=1000.0, N=65, correlation='Root',), comment="""BM rule fitted to 2 training reactions at node Root Total Standard Deviation in ln(k): 6.371362717619001 Exact match found for rate rule [Root] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Retroene""")
H298 (kcal/mol) = -65.63
S298 (cal/mol*K) = 36.23
G298 (kcal/mol) = -76.42
! Template reaction: Retroene ! Flux pairs: S(1143), C2H4O(64); S(1143), C2H4O(64); ! BM rule fitted to 2 training reactions at node Root ! Total Standard Deviation in ln(k): 6.371362717619001 ! Exact match found for rate rule [Root] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Retroene S(1143)=C2H4O(64)+C2H4O(64) 6.598280e+17 -1.733 17.778
2562. S(1067) ⇔ C2H4O(64) + C2H4O(64) Retroene
T/[K] 500100015002000
log10(k/[mole,m,s]) -8.0+1.9+5.1+6.6
Arrhenius(A=(3.29914e+17,'s^-1'), n=-1.73308, Ea=(199.051,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.16692063000437535, var=8.814681701569807, Tref=1000.0, N=65, correlation='Root',), comment="""BM rule fitted to 2 training reactions at node Root Total Standard Deviation in ln(k): 6.371362717619001 Exact match found for rate rule [Root] Euclidian distance = 0 family: Retroene""")
H298 (kcal/mol) = 7.51
S298 (cal/mol*K) = 40.11
G298 (kcal/mol) = -4.44
! Template reaction: Retroene ! Flux pairs: S(1067), C2H4O(64); S(1067), C2H4O(64); ! BM rule fitted to 2 training reactions at node Root ! Total Standard Deviation in ln(k): 6.371362717619001 ! Exact match found for rate rule [Root] ! Euclidian distance = 0 ! family: Retroene S(1067)=C2H4O(64)+C2H4O(64) 3.299140e+17 -1.733 47.574
2563. CH2(S)(3) + C2H5O(225) ⇔ S(1075) 1,2_Insertion_carbene
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.6+6.5+6.4+6.5
Arrhenius(A=(71881.9,'m^3/(mol*s)'), n=0.444, Ea=(-5.08576,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [carbene;R_H] Euclidian distance = 0 family: 1,2_Insertion_carbene""")
H298 (kcal/mol) = -96.86
S298 (cal/mol*K) = -38.31
G298 (kcal/mol) = -85.44
! Template reaction: 1,2_Insertion_carbene ! Flux pairs: CH2(S)(3), S(1075); C2H5O(225), S(1075); ! Estimated using an average for rate rule [carbene;R_H] ! Euclidian distance = 0 ! family: 1,2_Insertion_carbene CH2(S)(3)+C2H5O(225)=S(1075) 7.188190e+10 0.444 -1.216
2564. CH3O(17) + C2H4(165) ⇔ S(1075) Birad_R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.7+6.6+7.0+7.3
Arrhenius(A=(15.4803,'m^3/(mol*s)'), n=1.88017, Ea=(5.1666,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [O_rad/NonDe;Birad] Euclidian distance = 0 family: Birad_R_Recombination""")
H298 (kcal/mol) = -98.03
S298 (cal/mol*K) = -42.32
G298 (kcal/mol) = -85.42
! Template reaction: Birad_R_Recombination ! Flux pairs: CH3O(17), S(1075); C2H4(165), S(1075); ! Estimated using an average for rate rule [O_rad/NonDe;Birad] ! Euclidian distance = 0 ! family: Birad_R_Recombination CH3O(17)+C2H4(165)=S(1075) 1.548026e+07 1.880 1.235
2565. CH3(5) + S(1144) ⇔ S(1075) Birad_R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.0+2.8+3.6+4.1
Arrhenius(A=(3.22604e+07,'m^3/(mol*s)'), n=-0.594572, Ea=(56.8079,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;Birad] for rate rule [C_methyl;Birad] Euclidian distance = 2.0 family: Birad_R_Recombination""")
H298 (kcal/mol) = -109.96
S298 (cal/mol*K) = -37.47
G298 (kcal/mol) = -98.80
! Template reaction: Birad_R_Recombination ! Flux pairs: CH3(5), S(1075); S(1144), S(1075); ! Estimated using template [Y_rad;Birad] for rate rule [C_methyl;Birad] ! Euclidian distance = 2.0 ! family: Birad_R_Recombination CH3(5)+S(1144)=S(1075) 3.226042e+13 -0.595 13.577
2566. H(6) + S(1145) ⇔ S(1075) Birad_R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+7.0+7.0+7.0
Arrhenius(A=(1e+07,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [H_rad;Birad] Euclidian distance = 0 family: Birad_R_Recombination""")
H298 (kcal/mol) = -119.03
S298 (cal/mol*K) = -25.36
G298 (kcal/mol) = -111.47
! Template reaction: Birad_R_Recombination ! Flux pairs: H(6), S(1075); S(1145), S(1075); ! Estimated using an average for rate rule [H_rad;Birad] ! Euclidian distance = 0 ! family: Birad_R_Recombination H(6)+S(1145)=S(1075) 1.000000e+13 0.000 0.000
2567. H(6) + S(1146) ⇔ S(1075) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.8+6.9+7.0
Arrhenius(A=(6.67e+12,'cm^3/(mol*s)'), n=0.1, Ea=(6.4601,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""From training reaction 2816 used for Cds-HH_Cds-OsH;HJ Exact match found for rate rule [Cds-HH_Cds-OsH;HJ] Euclidian distance = 0 family: R_Addition_MultipleBond""")
H298 (kcal/mol) = -29.44
S298 (cal/mol*K) = -18.97
G298 (kcal/mol) = -23.79
! Template reaction: R_Addition_MultipleBond ! Flux pairs: S(1146), S(1075); H(6), S(1075); ! From training reaction 2816 used for Cds-HH_Cds-OsH;HJ ! Exact match found for rate rule [Cds-HH_Cds-OsH;HJ] ! Euclidian distance = 0 ! family: R_Addition_MultipleBond H(6)+S(1146)=S(1075) 6.670000e+12 0.100 1.544
2568. CH3(5) + S(1147) ⇔ S(1075) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+7.1+7.1+7.1
Arrhenius(A=(1.21e+07,'m^3/(mol*s)'), n=-1.37127e-07, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.1368631905, Tref=1000.0, N=1, correlation='Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_2R->C_N-3R!H->O',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_2R->C_N-3R!H->O Total Standard Deviation in ln(k): 11.5401827615 Exact match found for rate rule [Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_2R->C_N-3R!H->O] Euclidian distance = 0 family: R_Recombination""")
H298 (kcal/mol) = -82.96
S298 (cal/mol*K) = -40.39
G298 (kcal/mol) = -70.92
! Template reaction: R_Recombination ! Flux pairs: S(1147), S(1075); CH3(5), S(1075); ! BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_2R->C_N-3R!H->O ! Total Standard Deviation in ln(k): 11.5401827615 ! Exact match found for rate rule [Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_2R->C_N-3R!H->O] ! Euclidian distance = 0 ! family: R_Recombination CH3(5)+S(1147)=S(1075) 1.210000e+13 -0.000 0.000
2569. H(6) + S(1148) ⇔ S(1075) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.1+8.1+8.1+8.1
Arrhenius(A=(7.82867e+07,'m^3/(mol*s)'), n=0.0631113, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0175378549852, var=0.221368827459, Tref=1000.0, N=8, correlation='Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_N-2CNO->O_3R!H->C_Sp-3C-2CN',), comment="""BM rule fitted to 2 training reactions at node Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_N-2CNO->O_3R!H->C_Sp-3C-2CN Total Standard Deviation in ln(k): 0.987289785558 Exact match found for rate rule [Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_N-2CNO->O_3R!H->C_Sp-3C-2CN] Euclidian distance = 0 family: R_Recombination""")
H298 (kcal/mol) = -102.77
S298 (cal/mol*K) = -29.68
G298 (kcal/mol) = -93.93
! Template reaction: R_Recombination ! Flux pairs: S(1148), S(1075); H(6), S(1075); ! BM rule fitted to 2 training reactions at node Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_N-2CNO->O_3R!H->C_Sp-3C-2CN ! Total Standard Deviation in ln(k): 0.987289785558 ! Exact match found for rate rule [Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_N-2CNO->O_3R!H->C_Sp-3C-2CN] ! Euclidian distance = 0 ! family: R_Recombination H(6)+S(1148)=S(1075) 7.828670e+13 0.063 0.000
2570. H(6) + S(1123) ⇔ S(1075) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.1+8.1+8.1+8.1
Arrhenius(A=(7.82867e+07,'m^3/(mol*s)'), n=0.0631113, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0175378549852, var=0.221368827459, Tref=1000.0, N=8, correlation='Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_N-2CNO->O_3R!H->C_Sp-3C-2CN',), comment="""BM rule fitted to 2 training reactions at node Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_N-2CNO->O_3R!H->C_Sp-3C-2CN Total Standard Deviation in ln(k): 0.987289785558 Exact match found for rate rule [Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_N-2CNO->O_3R!H->C_Sp-3C-2CN] Euclidian distance = 0 family: R_Recombination""")
H298 (kcal/mol) = -96.83
S298 (cal/mol*K) = -29.63
G298 (kcal/mol) = -88.00
! Template reaction: R_Recombination ! Flux pairs: S(1123), S(1075); H(6), S(1075); ! BM rule fitted to 2 training reactions at node Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_N-2CNO->O_3R!H->C_Sp-3C-2CN ! Total Standard Deviation in ln(k): 0.987289785558 ! Exact match found for rate rule [Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_N-2CNO->O_3R!H->C_Sp-3C-2CN] ! Euclidian distance = 0 ! family: R_Recombination H(6)+S(1123)=S(1075) 7.828670e+13 0.063 0.000
2571. S(1149) ⇔ S(1075) intra_H_migration
T/[K] 500100015002000
log10(k/[mole,m,s]) -3.2+5.0+7.7+9.1
Arrhenius(A=(3.7e+13,'s^-1','+|-',2), n=-0.1, Ea=(158.364,'kJ/mol'), T0=(1,'K'), Tmin=(700,'K'), Tmax=(1800,'K'), comment="""From training reaction 347 used for R2H_S;C_rad_out_2H;Cs_H_out_H/NonDeO Exact match found for rate rule [R2H_S;C_rad_out_2H;Cs_H_out_H/NonDeO] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: intra_H_migration""")
H298 (kcal/mol) = -7.36
S298 (cal/mol*K) = -1.93
G298 (kcal/mol) = -6.79
! Template reaction: intra_H_migration ! Flux pairs: S(1149), S(1075); ! From training reaction 347 used for R2H_S;C_rad_out_2H;Cs_H_out_H/NonDeO ! Exact match found for rate rule [R2H_S;C_rad_out_2H;Cs_H_out_H/NonDeO] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: intra_H_migration S(1149)=S(1075) 3.700000e+13 -0.100 37.850
2572. C3H7O(172) ⇔ S(1075) intra_H_migration
T/[K] 500100015002000
log10(k/[mole,m,s]) -5.0+4.0+7.1+8.6
Arrhenius(A=(1.01789e+09,'s^-1'), n=1.19, Ea=(164.71,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R3H_SS;C_rad_out_2H;Cs_H_out_H/NonDeC] for rate rule [R3H_SS_O;C_rad_out_2H;Cs_H_out_H/NonDeC] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: intra_H_migration""")
H298 (kcal/mol) = -1.42
S298 (cal/mol*K) = -1.89
G298 (kcal/mol) = -0.86
! Template reaction: intra_H_migration ! Flux pairs: C3H7O(172), S(1075); ! Estimated using template [R3H_SS;C_rad_out_2H;Cs_H_out_H/NonDeC] for rate rule [R3H_SS_O;C_rad_out_2H;Cs_H_out_H/NonDeC] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: intra_H_migration C3H7O(172)=S(1075) 1.017890e+09 1.190 39.367
2573. CO(61) + CH3(5) ⇔ C2H3O(404) Birad_R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.0+2.8+3.6+4.1
Arrhenius(A=(3.22604e+07,'m^3/(mol*s)'), n=-0.594572, Ea=(56.8079,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;Birad] for rate rule [C_methyl;Birad] Euclidian distance = 2.0 family: Birad_R_Recombination""")
H298 (kcal/mol) = -145.22
S298 (cal/mol*K) = -37.76
G298 (kcal/mol) = -133.97
! Template reaction: Birad_R_Recombination ! Flux pairs: CH3(5), C2H3O(404); CO(61), C2H3O(404); ! Estimated using template [Y_rad;Birad] for rate rule [C_methyl;Birad] ! Euclidian distance = 2.0 ! family: Birad_R_Recombination CO(61)+CH3(5)=C2H3O(404) 3.226042e+13 -0.595 13.577
2574. CO(33) + CH3(5) ⇔ C2H3O(404) R_Addition_COm
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.9+4.6+5.3+5.8
Arrhenius(A=(2.634e+07,'cm^3/(mol*s)'), n=1.512, Ea=(6.013,'kcal/mol'), T0=(1,'K'), comment="""Matched reaction 0 CH3 + CO <=> C2H3O in R_Addition_COm/training This reaction matched rate rule [COm;C_methyl] family: R_Addition_COm""")
H298 (kcal/mol) = -111.85
S298 (cal/mol*K) = -21.20
G298 (kcal/mol) = -105.53
! Template reaction: R_Addition_COm ! Flux pairs: CO(33), C2H3O(404); CH3(5), C2H3O(404); ! Matched reaction 0 CH3 + CO <=> C2H3O in R_Addition_COm/training ! This reaction matched rate rule [COm;C_methyl] ! family: R_Addition_COm CO(33)+CH3(5)=C2H3O(404) 2.634000e+07 1.512 6.013
2575. H(6) + C2H2O(286) ⇔ C2H3O(404) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.6+5.7+5.2+4.9
Arrhenius(A=(9.10287e+13,'m^3/(mol*s)'), n=-2.74437, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.1368631905, Tref=1000.0, N=1, correlation='Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_Sp-3R!H=2CCNNOO_3R!H->O',), comment="""BM rule fitted to 2 training reactions at node Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_Sp-3R!H=2CCNNOO_3R!H->O Total Standard Deviation in ln(k): 11.5401827615 Exact match found for rate rule [Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_Sp-3R!H=2CCNNOO_3R!H->O] Euclidian distance = 0 family: R_Recombination""")
H298 (kcal/mol) = -96.18
S298 (cal/mol*K) = -27.74
G298 (kcal/mol) = -87.91
! Template reaction: R_Recombination ! Flux pairs: C2H2O(286), C2H3O(404); H(6), C2H3O(404); ! BM rule fitted to 2 training reactions at node Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_Sp-3R!H=2CCNNOO_3R!H->O ! Total Standard Deviation in ln(k): 11.5401827615 ! Exact match found for rate rule [Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_Sp-3R!H=2CCNNOO_3R!H->O] ! Euclidian distance = 0 ! family: R_Recombination H(6)+C2H2O(286)=C2H3O(404) 9.102870e+19 -2.744 0.000
2576. C2H3O(288) ⇔ C2H3O(404) intra_H_migration
T/[K] 500100015002000
log10(k/[mole,m,s]) -3.6+4.5+7.5+9.0
Arrhenius(A=(17481.2,'s^-1'), n=2.56136, Ea=(141.488,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R2H_S;C_rad_out_2H;XH_out] for rate rule [R2H_S;C_rad_out_2H;CO_H_out] Euclidian distance = 1.0 family: intra_H_migration""")
H298 (kcal/mol) = 0.33
S298 (cal/mol*K) = 4.08
G298 (kcal/mol) = -0.88
! Template reaction: intra_H_migration ! Flux pairs: C2H3O(288), C2H3O(404); ! Estimated using template [R2H_S;C_rad_out_2H;XH_out] for rate rule [R2H_S;C_rad_out_2H;CO_H_out] ! Euclidian distance = 1.0 ! family: intra_H_migration C2H3O(288)=C2H3O(404) 1.748116e+04 2.561 33.816
2577. CH3(5) + S(1150) ⇔ methane(1) + C2H3O(404) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.5+6.8+7.1+7.3
Arrhenius(A=(6.07668,'m^3/(mol*s)'), n=1.92811, Ea=(-4.76984,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;XH_s_Rbirad] for rate rule [C_methyl;XH_s_Rbirad] Euclidian distance = 2.0 family: Disproportionation""")
H298 (kcal/mol) = -107.91
S298 (cal/mol*K) = -3.26
G298 (kcal/mol) = -106.94
! Template reaction: Disproportionation ! Flux pairs: CH3(5), methane(1); S(1150), C2H3O(404); ! Estimated using template [Y_rad;XH_s_Rbirad] for rate rule [C_methyl;XH_s_Rbirad] ! Euclidian distance = 2.0 ! family: Disproportionation CH3(5)+S(1150)=methane(1)+C2H3O(404) 6.076685e+06 1.928 -1.140
2579. OH(D)(9) + S(1150) ⇔ H2O(35) + C2H3O(404) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.3+6.6+6.9+7.1
Arrhenius(A=(2.4e+06,'cm^3/(mol*s)'), n=2, Ea=(-4.97896,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using an average for rate rule [O_pri_rad;XH_s_Rbirad] Euclidian distance = 0 family: Disproportionation""")
H298 (kcal/mol) = -121.86
S298 (cal/mol*K) = -0.24
G298 (kcal/mol) = -121.79
! Template reaction: Disproportionation ! Flux pairs: OH(D)(9), H2O(35); S(1150), C2H3O(404); ! Estimated using an average for rate rule [O_pri_rad;XH_s_Rbirad] ! Euclidian distance = 0 ! family: Disproportionation OH(D)(9)+S(1150)=H2O(35)+C2H3O(404) 2.400000e+06 2.000 -1.190
2580. S(1150) + C2H5(58) ⇔ C2H3O(404) + CC(14) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.6+5.9+6.0+6.0
Arrhenius(A=(2.30677e+06,'m^3/(mol*s)'), n=-0.07, Ea=(5.0208,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C_rad/H2/Cs;XH_Rrad_birad] for rate rule [C_rad/H2/Cs;XH_s_Rbirad] Euclidian distance = 2.0 family: Disproportionation""")
H298 (kcal/mol) = -104.20
S298 (cal/mol*K) = -6.16
G298 (kcal/mol) = -102.36
! Template reaction: Disproportionation ! Flux pairs: C2H5(58), CC(14); S(1150), C2H3O(404); ! Estimated using template [C_rad/H2/Cs;XH_Rrad_birad] for rate rule [C_rad/H2/Cs;XH_s_Rbirad] ! Euclidian distance = 2.0 ! family: Disproportionation S(1150)+C2H5(58)=C2H3O(404)+CC(14) 2.306766e+12 -0.070 1.200
2582. CO2(114) + C2H3O(404) ⇔ S(1151) 1,3_Insertion_CO2
T/[K] 500100015002000
log10(k/[mole,m,s]) -36.5-14.6-7.1-3.3
Arrhenius(A=(0.116,'m^3/(mol*s)'), n=2.49917, Ea=(405.325,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [CO2;R_H] + [CO2_Od;RR'] for rate rule [CO2_Od;R_H] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 6.0 family: 1,3_Insertion_CO2""")
H298 (kcal/mol) = 24.52
S298 (cal/mol*K) = -31.17
G298 (kcal/mol) = 33.81
! Template reaction: 1,3_Insertion_CO2 ! Flux pairs: C2H3O(404), S(1151); CO2(114), S(1151); ! Estimated using average of templates [CO2;R_H] + [CO2_Od;RR'] for rate rule [CO2_Od;R_H] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 6.0 ! family: 1,3_Insertion_CO2 CO2(114)+C2H3O(404)=S(1151) 1.160004e+05 2.499 96.875
2583. CO2(114) + C2H3O(404) ⇔ S(1152) 1,3_Insertion_CO2
T/[K] 500100015002000
log10(k/[mole,m,s]) -26.6-9.5-3.6-0.6
Arrhenius(A=(30.7217,'m^3/(mol*s)'), n=1.86833, Ea=(316.938,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [CO2_Cdd;R_H] Euclidian distance = 0 Multiplied by reaction path degeneracy 6.0 family: 1,3_Insertion_CO2""")
H298 (kcal/mol) = 11.05
S298 (cal/mol*K) = -30.27
G298 (kcal/mol) = 20.07
! Template reaction: 1,3_Insertion_CO2 ! Flux pairs: C2H3O(404), S(1152); CO2(114), S(1152); ! Estimated using an average for rate rule [CO2_Cdd;R_H] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 6.0 ! family: 1,3_Insertion_CO2 CO2(114)+C2H3O(404)=S(1152) 3.072167e+07 1.868 75.750
2584. CHO2(133) + C2H2O(286) ⇔ CO2(114) + C2H3O(404) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.7+7.0+7.1+7.2
Arrhenius(A=(21579.2,'m^3/(mol*s)'), n=0.872005, Ea=(-0.430616,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;O_Rrad] for rate rule [Y_rad;O_COrad] Euclidian distance = 1.0 family: Disproportionation""")
H298 (kcal/mol) = -96.66
S298 (cal/mol*K) = -9.61
G298 (kcal/mol) = -93.80
! Template reaction: Disproportionation ! Flux pairs: C2H2O(286), C2H3O(404); CHO2(133), CO2(114); ! Estimated using template [Y_rad;O_Rrad] for rate rule [Y_rad;O_COrad] ! Euclidian distance = 1.0 ! family: Disproportionation CHO2(133)+C2H2O(286)=CO2(114)+C2H3O(404) 2.157921e+10 0.872 -0.103
2585. CHO2(70) + C2H2O(286) ⇔ CO2(114) + C2H3O(404) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.2+6.4+6.6+6.7
Arrhenius(A=(66100.3,'m^3/(mol*s)'), n=0.573402, Ea=(1.80715,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;XH_s_Rrad] for rate rule [Y_rad;COpri_Orad] Euclidian distance = 2.0 family: Disproportionation""")
H298 (kcal/mol) = -99.91
S298 (cal/mol*K) = -8.25
G298 (kcal/mol) = -97.46
! Template reaction: Disproportionation ! Estimated using template [Y_rad;XH_s_Rrad] for rate rule [Y_rad;COpri_Orad] ! Euclidian distance = 2.0 ! family: Disproportionation CHO2(70)+C2H2O(286)=CO2(114)+C2H3O(404) 6.610032e+10 0.573 0.432
2586. CO2(114) + C2H3O(404) ⇔ S(1153) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -3.8+1.1+2.7+3.6
Arrhenius(A=(1.04e+06,'m^3/(mol*s)'), n=0, Ea=(93.9308,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R_R;CO_rad] for rate rule [Od_Cdd-O2d;CO_rad/NonDe] Euclidian distance = 3.605551275463989 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond""")
H298 (kcal/mol) = 19.01
S298 (cal/mol*K) = -28.64
G298 (kcal/mol) = 27.54
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C2H3O(404), S(1153); CO2(114), S(1153); ! Estimated using template [R_R;CO_rad] for rate rule [Od_Cdd-O2d;CO_rad/NonDe] ! Euclidian distance = 3.605551275463989 ! Multiplied by reaction path degeneracy 2.0 ! family: R_Addition_MultipleBond CO2(114)+C2H3O(404)=S(1153) 1.040000e+12 0.000 22.450
2587. CO2(114) + C2H3O(404) ⇔ S(1154) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -9.2-1.8+0.7+2.0
Arrhenius(A=(520000,'m^3/(mol*s)'), n=0, Ea=(142.946,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cd_R;CO_rad] for rate rule [CO2;CO_rad/NonDe] Euclidian distance = 2.8284271247461903 family: R_Addition_MultipleBond Ea raised from 140.6 to 142.9 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 33.61
S298 (cal/mol*K) = -31.35
G298 (kcal/mol) = 42.95
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C2H3O(404), S(1154); CO2(114), S(1154); ! Estimated using template [Cd_R;CO_rad] for rate rule [CO2;CO_rad/NonDe] ! Euclidian distance = 2.8284271247461903 ! family: R_Addition_MultipleBond ! Ea raised from 140.6 to 142.9 kJ/mol to match endothermicity of reaction. CO2(114)+C2H3O(404)=S(1154) 5.200000e+11 0.000 34.165
2588. C2H3(183) + S(1150) ⇔ C2H3O(404) + C2H4(166) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.2+6.5+6.6+6.7
Arrhenius(A=(6265.24,'m^3/(mol*s)'), n=0.894053, Ea=(0.125479,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Y_rad;XH_s_Rbirad] + [Cd_pri_rad;XH_Rrad_birad] for rate rule [Cd_pri_rad;XH_s_Rbirad] Euclidian distance = 2.0 family: Disproportionation""")
H298 (kcal/mol) = -114.30
S298 (cal/mol*K) = -5.51
G298 (kcal/mol) = -112.66
! Template reaction: Disproportionation ! Flux pairs: C2H3(183), C2H3O(404); S(1150), C2H4(166); ! Estimated using average of templates [Y_rad;XH_s_Rbirad] + [Cd_pri_rad;XH_Rrad_birad] for rate rule [Cd_pri_rad;XH_s_Rbirad] ! Euclidian distance = 2.0 ! family: Disproportionation C2H3(183)+S(1150)=C2H3O(404)+C2H4(166) 6.265235e+09 0.894 0.030
2589. C2H2O(286) + C2H5(58) ⇔ C2H3O(404) + C2H4(166) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+6.8+6.7+6.6
Arrhenius(A=(6.57e+14,'cm^3/(mol*s)','*|/',1.1), n=-0.68, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 5 used for Y_rad;Cmethyl_Csrad Exact match found for rate rule [Y_rad;Cmethyl_Csrad] Euclidian distance = 0 Multiplied by reaction path degeneracy 3.0 family: Disproportionation""")
H298 (kcal/mol) = -60.15
S298 (cal/mol*K) = -7.72
G298 (kcal/mol) = -57.85
! Template reaction: Disproportionation ! From training reaction 5 used for Y_rad;Cmethyl_Csrad ! Exact match found for rate rule [Y_rad;Cmethyl_Csrad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 3.0 ! family: Disproportionation C2H2O(286)+C2H5(58)=C2H3O(404)+C2H4(166) 6.570000e+14 -0.680 0.000
2591. C2H3O(404) + C2H4(166) ⇔ S(1155) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.0+3.8+4.7+5.2
Arrhenius(A=(0.00310793,'m^3/(mol*s)'), n=2.49201, Ea=(21.4614,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cds-HH_Cds-HH;CJ] for rate rule [Cds-HH_Cds-HH;CO_rad/NonDe] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond""")
H298 (kcal/mol) = -16.19
S298 (cal/mol*K) = -33.46
G298 (kcal/mol) = -6.22
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C2H3O(404), S(1155); C2H4(166), S(1155); ! Estimated using template [Cds-HH_Cds-HH;CJ] for rate rule [Cds-HH_Cds-HH;CO_rad/NonDe] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 2.0 ! family: R_Addition_MultipleBond C2H3O(404)+C2H4(166)=S(1155) 3.107927e+03 2.492 5.129
2592. C2H(246) + S(1150) ⇔ C#C(234) + C2H3O(404) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.6+6.8+6.9+7.0
Arrhenius(A=(6189.41,'m^3/(mol*s)'), n=0.964053, Ea=(-2.38492,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Y_rad;XH_s_Rbirad] + [Ct_rad/Ct;XH_Rrad_birad] for rate rule [Ct_rad/Ct;XH_s_Rbirad] Euclidian distance = 2.0 family: Disproportionation""")
H298 (kcal/mol) = -135.80
S298 (cal/mol*K) = -4.85
G298 (kcal/mol) = -134.35
! Template reaction: Disproportionation ! Flux pairs: C2H(246), C2H3O(404); S(1150), C#C(234); ! Estimated using average of templates [Y_rad;XH_s_Rbirad] + [Ct_rad/Ct;XH_Rrad_birad] for rate rule [Ct_rad/Ct;XH_s_Rbirad] ! Euclidian distance = 2.0 ! family: Disproportionation C2H(246)+S(1150)=C#C(234)+C2H3O(404) 6.189411e+09 0.964 -0.570
2593. C2H2O(286) + C2H3(183) ⇔ C#C(234) + C2H3O(404) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.7+6.0+6.1+6.2
Arrhenius(A=(206553,'m^3/(mol*s)'), n=0.308563, Ea=(4.59142,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Y_rad_birad_trirad_quadrad;Cds/H2_d_Crad] + [Y_rad;Cds/H2_d_Rrad] for rate rule [Y_rad;Cds/H2_d_Crad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -61.83
S298 (cal/mol*K) = -8.91
G298 (kcal/mol) = -59.18
! Template reaction: Disproportionation ! Estimated using average of templates [Y_rad_birad_trirad_quadrad;Cds/H2_d_Crad] + [Y_rad;Cds/H2_d_Rrad] for rate rule [Y_rad;Cds/H2_d_Crad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation C2H2O(286)+C2H3(183)=C#C(234)+C2H3O(404) 2.065530e+11 0.309 1.097
2594. C2H(246) + C2H4O(64) ⇔ C#C(234) + C2H3O(404) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.7+6.0+6.2+6.4
Arrhenius(A=(2e+06,'cm^3/(mol*s)'), n=1.8, Ea=(-5.4392,'kJ/mol'), T0=(1,'K'), Tmin=(295,'K'), Tmax=(600,'K'), comment="""Estimated using template [CO/H/Cs;Y_rad] for rate rule [CO/H/Cs;Ct_rad/Ct] Euclidian distance = 2.0 family: H_Abstraction""")
H298 (kcal/mol) = -43.70
S298 (cal/mol*K) = -2.37
G298 (kcal/mol) = -42.99
! Template reaction: H_Abstraction ! Flux pairs: C2H4O(64), C2H3O(404); C2H(246), C#C(234); ! Estimated using template [CO/H/Cs;Y_rad] for rate rule [CO/H/Cs;Ct_rad/Ct] ! Euclidian distance = 2.0 ! family: H_Abstraction C2H(246)+C2H4O(64)=C#C(234)+C2H3O(404) 2.000000e+06 1.800 -1.300
2595. C#C(234) + C2H3O(404) ⇔ S(1156) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.9+4.8+5.5+6.0
Arrhenius(A=(46.4627,'m^3/(mol*s)'), n=1.51997, Ea=(27.4714,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Ct-H_Ct-H;CJ] for rate rule [Ct-H_Ct-H;CO_rad/NonDe] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond""")
H298 (kcal/mol) = -18.11
S298 (cal/mol*K) = -32.30
G298 (kcal/mol) = -8.48
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C2H3O(404), S(1156); C#C(234), S(1156); ! Estimated using template [Ct-H_Ct-H;CJ] for rate rule [Ct-H_Ct-H;CO_rad/NonDe] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 2.0 ! family: R_Addition_MultipleBond C#C(234)+C2H3O(404)=S(1156) 4.646267e+07 1.520 6.566
2596. S(1150) + C3H5(273) ⇔ C2H3O(404) + C3H6(209) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.9+6.2+6.2+6.3
Arrhenius(A=(4.17565e+06,'m^3/(mol*s)'), n=-0.07, Ea=(4.69445,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C_rad/H2/Cd;XH_Rrad_birad] for rate rule [C_rad/H2/Cd;XH_s_Rbirad] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -91.30
S298 (cal/mol*K) = 0.39
G298 (kcal/mol) = -91.42
! Template reaction: Disproportionation ! Flux pairs: C3H5(273), C2H3O(404); S(1150), C3H6(209); ! Estimated using template [C_rad/H2/Cd;XH_Rrad_birad] for rate rule [C_rad/H2/Cd;XH_s_Rbirad] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation S(1150)+C3H5(273)=C2H3O(404)+C3H6(209) 4.175652e+12 -0.070 1.122
2597. S(1150) + C3H5(272) ⇔ C2H3O(404) + C3H6(209) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.9+6.1+6.2+6.2
Arrhenius(A=(6.45964e+06,'m^3/(mol*s)'), n=-0.14, Ea=(5.0208,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cd_rad;XH_Rrad_birad] for rate rule [Cd_rad/NonDeC;XH_s_Rbirad] Euclidian distance = 2.8284271247461903 family: Disproportionation""")
H298 (kcal/mol) = -112.10
S298 (cal/mol*K) = -3.17
G298 (kcal/mol) = -111.15
! Template reaction: Disproportionation ! Estimated using template [Cd_rad;XH_Rrad_birad] for rate rule [Cd_rad/NonDeC;XH_s_Rbirad] ! Euclidian distance = 2.8284271247461903 ! family: Disproportionation S(1150)+C3H5(272)=C2H3O(404)+C3H6(209) 6.459636e+12 -0.140 1.200
2598. S(1150) + C3H5(249) ⇔ C2H3O(404) + C3H6(209) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.2+6.5+6.6+6.7
Arrhenius(A=(6265.24,'m^3/(mol*s)'), n=0.894053, Ea=(0.125479,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Y_rad;XH_s_Rbirad] + [Cd_pri_rad;XH_Rrad_birad] for rate rule [Cd_pri_rad;XH_s_Rbirad] Euclidian distance = 2.0 family: Disproportionation""")
H298 (kcal/mol) = -114.30
S298 (cal/mol*K) = -2.75
G298 (kcal/mol) = -113.48
! Template reaction: Disproportionation ! Estimated using average of templates [Y_rad;XH_s_Rbirad] + [Cd_pri_rad;XH_Rrad_birad] for rate rule [Cd_pri_rad;XH_s_Rbirad] ! Euclidian distance = 2.0 ! family: Disproportionation S(1150)+C3H5(249)=C2H3O(404)+C3H6(209) 6.265235e+09 0.894 0.030
2599. C2H2O(286) + C3H7(186) ⇔ C2H3O(404) + C3H6(209) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.5+6.4+6.3+6.3
Arrhenius(A=(2.3e+13,'cm^3/(mol*s)','*|/',1.7), n=-0.32, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 20 used for Y_rad;C/H2/Nd_Csrad Exact match found for rate rule [Y_rad;C/H2/Nd_Csrad] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -63.09
S298 (cal/mol*K) = -5.80
G298 (kcal/mol) = -61.36
! Template reaction: Disproportionation ! From training reaction 20 used for Y_rad;C/H2/Nd_Csrad ! Exact match found for rate rule [Y_rad;C/H2/Nd_Csrad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation C2H2O(286)+C3H7(186)=C2H3O(404)+C3H6(209) 2.300000e+13 -0.320 0.000
2600. C2H2O(286) + C3H7(212) ⇔ C2H3O(404) + C3H6(209) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.3+7.1+7.0+6.9
Arrhenius(A=(1.314e+15,'cm^3/(mol*s)','*|/',1.1), n=-0.68, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 5 used for Y_rad;Cmethyl_Csrad Exact match found for rate rule [Y_rad;Cmethyl_Csrad] Euclidian distance = 0 Multiplied by reaction path degeneracy 6.0 family: Disproportionation""")
H298 (kcal/mol) = -60.44
S298 (cal/mol*K) = -5.52
G298 (kcal/mol) = -58.80
! Template reaction: Disproportionation ! From training reaction 5 used for Y_rad;Cmethyl_Csrad ! Exact match found for rate rule [Y_rad;Cmethyl_Csrad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 6.0 ! family: Disproportionation C2H2O(286)+C3H7(212)=C2H3O(404)+C3H6(209) 1.314000e+15 -0.680 0.000
2601. C2H4O(64) + C3H5(273) ⇔ C2H3O(404) + C3H6(209) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.7+4.3+4.8+5.1
Arrhenius(A=(7.6e+11,'cm^3/(mol*s)'), n=0, Ea=(30.1666,'kJ/mol'), T0=(1,'K'), Tmin=(790,'K'), Tmax=(810,'K'), comment="""Matched reaction 374 C3H5 + C2H4O <=> C3H6 + C2H3O in H_Abstraction/training This reaction matched rate rule [C/H3/Cd\H_Cd\H2;CO_rad/Cs] family: H_Abstraction""")
H298 (kcal/mol) = 0.80
S298 (cal/mol*K) = 2.87
G298 (kcal/mol) = -0.06
! Template reaction: H_Abstraction ! Flux pairs: C2H4O(64), C2H3O(404); C3H5(273), C3H6(209); ! Matched reaction 374 C3H5 + C2H4O <=> C3H6 + C2H3O in H_Abstraction/training ! This reaction matched rate rule [C/H3/Cd\H_Cd\H2;CO_rad/Cs] ! family: H_Abstraction C2H4O(64)+C3H5(273)=C2H3O(404)+C3H6(209) 7.600000e+11 0.000 7.210
2602. C2H4O(64) + C3H5(272) ⇔ C2H3O(404) + C3H6(209) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.3+4.1+4.4+4.5
Arrhenius(A=(8.13e+10,'cm^3/(mol*s)'), n=0, Ea=(15.3971,'kJ/mol'), T0=(1,'K'), Tmin=(480,'K'), Tmax=(520,'K'), comment="""Estimated using template [CO/H/Cs;Cd_rad] for rate rule [CO/H/Cs;Cd_Cd\H2_rad/Cs] Euclidian distance = 3.0 family: H_Abstraction""")
H298 (kcal/mol) = -20.00
S298 (cal/mol*K) = -0.69
G298 (kcal/mol) = -19.79
! Template reaction: H_Abstraction ! Flux pairs: C2H4O(64), C2H3O(404); C3H5(272), C3H6(209); ! Estimated using template [CO/H/Cs;Cd_rad] for rate rule [CO/H/Cs;Cd_Cd\H2_rad/Cs] ! Euclidian distance = 3.0 ! family: H_Abstraction C2H4O(64)+C3H5(272)=C2H3O(404)+C3H6(209) 8.130000e+10 0.000 3.680
2604. C2H3O(404) + C3H6(209) ⇔ S(1157) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.0+3.8+4.6+5.1
Arrhenius(A=(0.00168615,'m^3/(mol*s)'), n=2.52599, Ea=(19.6608,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cds-CsH_Cds-HH;CJ] for rate rule [Cds-CsH_Cds-HH;CO_rad/NonDe] Euclidian distance = 3.0 family: R_Addition_MultipleBond""")
H298 (kcal/mol) = -14.79
S298 (cal/mol*K) = -35.54
G298 (kcal/mol) = -4.20
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C2H3O(404), S(1157); C3H6(209), S(1157); ! Estimated using template [Cds-CsH_Cds-HH;CJ] for rate rule [Cds-CsH_Cds-HH;CO_rad/NonDe] ! Euclidian distance = 3.0 ! family: R_Addition_MultipleBond C2H3O(404)+C3H6(209)=S(1157) 1.686146e+03 2.526 4.699
2605. C2H3O(404) + C3H6(209) ⇔ S(1158) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.1+4.5+5.2+5.6
Arrhenius(A=(0.00620445,'m^3/(mol*s)'), n=2.46568, Ea=(12.4666,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cds-HH_Cds-Cs\H3/H;CJ] for rate rule [Cds-HH_Cds-Cs\H3/H;CO_rad/NonDe] Euclidian distance = 3.0 family: R_Addition_MultipleBond""")
H298 (kcal/mol) = -16.38
S298 (cal/mol*K) = -34.35
G298 (kcal/mol) = -6.15
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C2H3O(404), S(1158); C3H6(209), S(1158); ! Estimated using template [Cds-HH_Cds-Cs\H3/H;CJ] for rate rule [Cds-HH_Cds-Cs\H3/H;CO_rad/NonDe] ! Euclidian distance = 3.0 ! family: R_Addition_MultipleBond C2H3O(404)+C3H6(209)=S(1158) 6.204451e+03 2.466 2.980
2607. S(508) ⇔ S(413) Intra_Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.2+11.6+12.0+12.3
Arrhenius(A=(1.949e+11,'s^-1'), n=0.486, Ea=(22.8614,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [R2radExo;Y_rad;XH_Rrad] Euclidian distance = 0 family: Intra_Disproportionation""")
H298 (kcal/mol) = -110.23
S298 (cal/mol*K) = -13.57
G298 (kcal/mol) = -106.18
! Template reaction: Intra_Disproportionation ! Flux pairs: S(508), S(413); ! Estimated using an average for rate rule [R2radExo;Y_rad;XH_Rrad] ! Euclidian distance = 0 ! family: Intra_Disproportionation S(508)=S(413) 1.949000e+11 0.486 5.464
2608. S(413) ⇔ S(1159) Intra_R_Add_Endocyclic
T/[K] 500100015002000
log10(k/[mole,m,s]) -33.7-10.9-3.3+0.5
Arrhenius(A=(1.503e+11,'s^-1'), n=0.221, Ea=(435.233,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R4_S_CO;carbonyl_intra;radadd_intra_O] for rate rule [R4_S_CO;carbonyl_intra_Nd;radadd_intra_O] Euclidian distance = 1.0 family: Intra_R_Add_Endocyclic Ea raised from 433.7 to 435.2 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 103.65
S298 (cal/mol*K) = -2.09
G298 (kcal/mol) = 104.28
! Template reaction: Intra_R_Add_Endocyclic ! Flux pairs: S(413), S(1159); ! Estimated using template [R4_S_CO;carbonyl_intra;radadd_intra_O] for rate rule [R4_S_CO;carbonyl_intra_Nd;radadd_intra_O] ! Euclidian distance = 1.0 ! family: Intra_R_Add_Endocyclic ! Ea raised from 433.7 to 435.2 kJ/mol to match endothermicity of reaction. S(413)=S(1159) 1.503000e+11 0.221 104.023
2609. S(413) ⇔ S(1160) Intra_R_Add_Exocyclic
T/[K] 500100015002000
log10(k/[mole,m,s]) -11.7+0.7+4.8+6.9
Arrhenius(A=(7.785e+11,'s^-1'), n=0.342, Ea=(234.606,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R4_S;multiplebond_intra;radadd_intra_O] for rate rule [R4_S_CO;carbonylbond_intra_Nd;radadd_intra_O] Euclidian distance = 2.23606797749979 family: Intra_R_Add_Exocyclic""")
H298 (kcal/mol) = 56.07
S298 (cal/mol*K) = -0.77
G298 (kcal/mol) = 56.30
! Template reaction: Intra_R_Add_Exocyclic ! Flux pairs: S(413), S(1160); ! Estimated using template [R4_S;multiplebond_intra;radadd_intra_O] for rate rule [R4_S_CO;carbonylbond_intra_Nd;radadd_intra_O] ! Euclidian distance = 2.23606797749979 ! family: Intra_R_Add_Exocyclic S(413)=S(1160) 7.785000e+11 0.342 56.072
2610. CO3t2(74) + CH3(5) ⇔ S(413) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.0+6.1+6.1+6.2
Arrhenius(A=(106477,'m^3/(mol*s)'), n=0.348287, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.0108230153501, var=2.70964383578, Tref=1000.0, N=19, correlation='Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R Total Standard Deviation in ln(k): 3.32718707999 Exact match found for rate rule [Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R] Euclidian distance = 0 family: R_Recombination""")
H298 (kcal/mol) = -120.20
S298 (cal/mol*K) = -37.67
G298 (kcal/mol) = -108.97
! Template reaction: R_Recombination ! Flux pairs: CH3(5), S(413); CO3t2(74), S(413); ! BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R ! Total Standard Deviation in ln(k): 3.32718707999 ! Exact match found for rate rule [Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R] ! Euclidian distance = 0 ! family: R_Recombination CO3t2(74)+CH3(5)=S(413) 1.064770e+11 0.348 0.000
2612. S(412) ⇔ S(413) ketoenol
T/[K] 500100015002000
log10(k/[mole,m,s]) -10.0+1.5+5.5+7.5
Arrhenius(A=(37989.5,'s^-1'), n=2.515, Ea=(204.179,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [R_ROR;R1_doublebond_CH2;R2_doublebond;R_O_H] Euclidian distance = 0 family: ketoenol""")
H298 (kcal/mol) = -49.69
S298 (cal/mol*K) = -2.73
G298 (kcal/mol) = -48.87
! Template reaction: ketoenol ! Flux pairs: S(412), S(413); ! Estimated using an average for rate rule [R_ROR;R1_doublebond_CH2;R2_doublebond;R_O_H] ! Euclidian distance = 0 ! family: ketoenol S(412)=S(413) 3.798947e+04 2.515 48.800
2614. oxygen(2) + S(413) ⇔ S(1161) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -44.5-17.9-8.8-4.2
Arrhenius(A=(0.0646,'m^3/(mol*s)'), n=2.98, Ea=(491.433,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Od_CO-NdNd;YJ] for rate rule [Od_CO-NdNd;O2b] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond Ea raised from 489.7 to 491.4 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 117.05
S298 (cal/mol*K) = -23.44
G298 (kcal/mol) = 124.03
! Template reaction: R_Addition_MultipleBond ! Flux pairs: oxygen(2), S(1161); S(413), S(1161); ! Estimated using template [Od_CO-NdNd;YJ] for rate rule [Od_CO-NdNd;O2b] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: R_Addition_MultipleBond ! Ea raised from 489.7 to 491.4 kJ/mol to match endothermicity of reaction. oxygen(2)+S(413)=S(1161) 6.460000e+04 2.980 117.455
2615. oxygen(2) + S(413) ⇔ S(1162) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -28.5-12.1-6.3-3.3
Arrhenius(A=(8.49e-08,'m^3/(mol*s)'), n=3.486, Ea=(295.536,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [CO-NdNd_O;OJ] for rate rule [CO-NdNd_O;O2b] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond Ea raised from 294.8 to 295.5 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 70.47
S298 (cal/mol*K) = -26.08
G298 (kcal/mol) = 78.24
! Template reaction: R_Addition_MultipleBond ! Flux pairs: oxygen(2), S(1162); S(413), S(1162); ! Estimated using template [CO-NdNd_O;OJ] for rate rule [CO-NdNd_O;O2b] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: R_Addition_MultipleBond ! Ea raised from 294.8 to 295.5 kJ/mol to match endothermicity of reaction. oxygen(2)+S(413)=S(1162) 8.490000e-02 3.486 70.635
2616. oxygen(2) + S(413) ⇔ S(1163) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.3+4.4+5.1+5.5
Arrhenius(A=(212954,'m^3/(mol*s)'), n=0.348287, Ea=(38.1969,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.0108230153501, var=2.70964383578, Tref=1000.0, N=19, correlation='Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R Total Standard Deviation in ln(k): 3.32718707999 Exact match found for rate rule [Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: R_Recombination Ea raised from 34.6 to 38.2 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 7.57
S298 (cal/mol*K) = -30.22
G298 (kcal/mol) = 16.58
! Template reaction: R_Recombination ! Flux pairs: S(413), S(1163); oxygen(2), S(1163); ! BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R ! Total Standard Deviation in ln(k): 3.32718707999 ! Exact match found for rate rule [Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: R_Recombination ! Ea raised from 34.6 to 38.2 kJ/mol to match endothermicity of reaction. oxygen(2)+S(413)=S(1163) 2.129540e+11 0.348 9.129
2617. OH(D)(9) + S(1164) ⇔ H2O(35) + S(413) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.4+7.4+7.4+7.4
Arrhenius(A=(2.41e+13,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 65 used for O_pri_rad;O_Csrad Exact match found for rate rule [O_pri_rad;O_Csrad] Euclidian distance = 0 family: Disproportionation""")
H298 (kcal/mol) = -120.98
S298 (cal/mol*K) = -8.42
G298 (kcal/mol) = -118.47
! Template reaction: Disproportionation ! Flux pairs: OH(D)(9), H2O(35); S(1164), S(413); ! From training reaction 65 used for O_pri_rad;O_Csrad ! Exact match found for rate rule [O_pri_rad;O_Csrad] ! Euclidian distance = 0 ! family: Disproportionation OH(D)(9)+S(1164)=H2O(35)+S(413) 2.410000e+13 0.000 0.000
2618. OH(D)(9) + C2H4O3(81) ⇔ H2O(35) + S(413) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+7.1+7.1+7.1
Arrhenius(A=(1.21e+13,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [O_pri_rad;C/H/NdNd_Rrad] for rate rule [O_pri_rad;C/H/NdNd_Orad] Euclidian distance = 1.0 family: Disproportionation""")
H298 (kcal/mol) = -125.73
S298 (cal/mol*K) = -8.10
G298 (kcal/mol) = -123.32
! Template reaction: Disproportionation ! Estimated using template [O_pri_rad;C/H/NdNd_Rrad] for rate rule [O_pri_rad;C/H/NdNd_Orad] ! Euclidian distance = 1.0 ! family: Disproportionation OH(D)(9)+C2H4O3(81)=H2O(35)+S(413) 1.210000e+13 0.000 0.000
2619. OH(D)(9) + S(119) ⇔ H2O(35) + S(413) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.2+6.1+6.1+6.1
Arrhenius(A=(1.1e+12,'cm^3/(mol*s)'), n=0, Ea=(-1.82841,'kJ/mol'), T0=(1,'K'), comment="""From training reaction 206 used for O/H/NonDeO;O_pri_rad Exact match found for rate rule [O/H/NonDeO;O_pri_rad] Euclidian distance = 0 family: H_Abstraction Ea raised from -1.8 to -1.8 kJ/mol.""")
H298 (kcal/mol) = -20.43
S298 (cal/mol*K) = 1.35
G298 (kcal/mol) = -20.83
! Template reaction: H_Abstraction ! Flux pairs: S(119), S(413); OH(D)(9), H2O(35); ! From training reaction 206 used for O/H/NonDeO;O_pri_rad ! Exact match found for rate rule [O/H/NonDeO;O_pri_rad] ! Euclidian distance = 0 ! family: H_Abstraction ! Ea raised from -1.8 to -1.8 kJ/mol. OH(D)(9)+S(119)=H2O(35)+S(413) 1.100000e+12 0.000 -0.437
2620. OH(D)(9) + CO(61) ⇔ CHO2(133) Birad_R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.7+6.6+7.0+7.3
Arrhenius(A=(15.4803,'m^3/(mol*s)'), n=1.88017, Ea=(5.1666,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O_rad;Birad] for rate rule [O_pri_rad;Birad] Euclidian distance = 1.0 family: Birad_R_Recombination""")
H298 (kcal/mol) = -157.80
S298 (cal/mol*K) = -39.05
G298 (kcal/mol) = -146.16
! Template reaction: Birad_R_Recombination ! Flux pairs: OH(D)(9), CHO2(133); CO(61), CHO2(133); ! Estimated using template [O_rad;Birad] for rate rule [O_pri_rad;Birad] ! Euclidian distance = 1.0 ! family: Birad_R_Recombination OH(D)(9)+CO(61)=CHO2(133) 1.548026e+07 1.880 1.235
2621. OH(D)(9) + CO(33) ⇔ CHO2(133) R_Addition_COm
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.2+0.9+1.1+1.2
Arrhenius(A=(3.41e+07,'cm^3/(mol*s)'), n=0, Ea=(12.552,'kJ/mol'), T0=(1,'K'), Tmin=(250,'K'), Tmax=(2500,'K'), comment="""Estimated using template [COm;O_rad] for rate rule [COm;O_pri_rad] Euclidian distance = 1.0 family: R_Addition_COm""")
H298 (kcal/mol) = -124.42
S298 (cal/mol*K) = -22.49
G298 (kcal/mol) = -117.72
! Template reaction: R_Addition_COm ! Flux pairs: CO(33), CHO2(133); OH(D)(9), CHO2(133); ! Estimated using template [COm;O_rad] for rate rule [COm;O_pri_rad] ! Euclidian distance = 1.0 ! family: R_Addition_COm OH(D)(9)+CO(33)=CHO2(133) 3.410000e+07 0.000 3.000
2622. H(6) + CO2(115) ⇔ CHO2(133) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.9+6.0+5.5+5.2
Arrhenius(A=(1.82057e+14,'m^3/(mol*s)'), n=-2.74437, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.1368631905, Tref=1000.0, N=1, correlation='Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_Sp-3R!H=2CCNNOO_3R!H->O',), comment="""BM rule fitted to 2 training reactions at node Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_Sp-3R!H=2CCNNOO_3R!H->O Total Standard Deviation in ln(k): 11.5401827615 Exact match found for rate rule [Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_Sp-3R!H=2CCNNOO_3R!H->O] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: R_Recombination""")
H298 (kcal/mol) = -104.00
S298 (cal/mol*K) = -28.21
G298 (kcal/mol) = -95.59
! Template reaction: R_Recombination ! Flux pairs: H(6), CHO2(133); CO2(115), CHO2(133); ! BM rule fitted to 2 training reactions at node Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_Sp-3R!H=2CCNNOO_3R!H->O ! Total Standard Deviation in ln(k): 11.5401827615 ! Exact match found for rate rule [Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_Sp-3R!H=2CCNNOO_3R!H->O] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: R_Recombination H(6)+CO2(115)=CHO2(133) 1.820574e+20 -2.744 0.000
2624. S(714) ⇔ S(137) Intra_Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.2+11.6+12.0+12.3
Arrhenius(A=(1.949e+11,'s^-1'), n=0.486, Ea=(22.8614,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [R2radExo;Y_rad;XH_Rrad] Euclidian distance = 0 family: Intra_Disproportionation""")
H298 (kcal/mol) = -102.05
S298 (cal/mol*K) = -12.06
G298 (kcal/mol) = -98.46
! Template reaction: Intra_Disproportionation ! Flux pairs: S(714), S(137); ! Estimated using an average for rate rule [R2radExo;Y_rad;XH_Rrad] ! Euclidian distance = 0 ! family: Intra_Disproportionation S(714)=S(137) 1.949000e+11 0.486 5.464
2625. S(137) ⇔ S(1165) Intra_R_Add_Endocyclic
T/[K] 500100015002000
log10(k/[mole,m,s]) -24.9-5.9+0.4+3.6
Arrhenius(A=(2.29014e+11,'s^-1'), n=0.514092, Ea=(360.822,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R3_linear;multiplebond_intra;radadd_intra] for rate rule [R3_CO;carbonyl_intra_Nd;radadd_intra_O] Euclidian distance = 2.449489742783178 family: Intra_R_Add_Endocyclic""")
H298 (kcal/mol) = 86.24
S298 (cal/mol*K) = -1.23
G298 (kcal/mol) = 86.60
! Template reaction: Intra_R_Add_Endocyclic ! Flux pairs: S(137), S(1165); ! Estimated using template [R3_linear;multiplebond_intra;radadd_intra] for rate rule [R3_CO;carbonyl_intra_Nd;radadd_intra_O] ! Euclidian distance = 2.449489742783178 ! family: Intra_R_Add_Endocyclic S(137)=S(1165) 2.290140e+11 0.514 86.238
2626. CO2(115) + CH3(5) ⇔ S(137) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+7.1+7.1+7.1
Arrhenius(A=(1.21e+07,'m^3/(mol*s)'), n=-1.37127e-07, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.1368631905, Tref=1000.0, N=1, correlation='Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_2R->C_N-3R!H->O',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_2R->C_N-3R!H->O Total Standard Deviation in ln(k): 11.5401827615 Exact match found for rate rule [Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_2R->C_N-3R!H->O] Euclidian distance = 0 family: R_Recombination""")
H298 (kcal/mol) = -94.38
S298 (cal/mol*K) = -39.46
G298 (kcal/mol) = -82.62
! Template reaction: R_Recombination ! Flux pairs: CH3(5), S(137); CO2(115), S(137); ! BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_2R->C_N-3R!H->O ! Total Standard Deviation in ln(k): 11.5401827615 ! Exact match found for rate rule [Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_2R->C_N-3R!H->O] ! Euclidian distance = 0 ! family: R_Recombination CO2(115)+CH3(5)=S(137) 1.210000e+13 -0.000 0.000
2628. S(137) ⇔ S(421) intra_H_migration
T/[K] 500100015002000
log10(k/[mole,m,s]) -5.6+4.1+7.4+9.1
Arrhenius(A=(9.42e+08,'s^-1'), n=1.45, Ea=(176.858,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using an average for rate rule [R3H_SS;O_rad_out;Cs_H_out_2H] Euclidian distance = 0 Multiplied by reaction path degeneracy 6.0 family: intra_H_migration""")
H298 (kcal/mol) = -3.08
S298 (cal/mol*K) = 4.11
G298 (kcal/mol) = -4.31
! Template reaction: intra_H_migration ! Flux pairs: S(137), S(421); ! Estimated using an average for rate rule [R3H_SS;O_rad_out;Cs_H_out_2H] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 6.0 ! family: intra_H_migration S(137)=S(421) 9.420000e+08 1.450 42.270 DUPLICATE
2629. S(421) ⇔ S(137) ketoenol
T/[K] 500100015002000
log10(k/[mole,m,s]) -10.0+1.5+5.5+7.5
Arrhenius(A=(37989.5,'s^-1'), n=2.515, Ea=(204.179,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [R_ROR;R1_doublebond_CH2;R2_doublebond;R_O_H] Euclidian distance = 0 family: ketoenol""")
H298 (kcal/mol) = 3.08
S298 (cal/mol*K) = -4.11
G298 (kcal/mol) = 4.31
! Template reaction: ketoenol ! Flux pairs: S(421), S(137); ! Estimated using an average for rate rule [R_ROR;R1_doublebond_CH2;R2_doublebond;R_O_H] ! Euclidian distance = 0 ! family: ketoenol S(421)=S(137) 3.798947e+04 2.515 48.800 DUPLICATE